##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2017/1'
_chemical_name_systematic
;
Tetraaquabis(4-carboxybenzenesulfonato)copper(II) dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H18 Cu O14 S2, 2(H2 O)'
_chemical_formula_sum     'C14 H22 Cu O16 S2'
_chemical_formula_iupac     '[Cu (C7 H5 O5 S)2 (H2 O)4], 2H2 O'
_chemical_formula_weight     573.97
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.19070(10)
_cell_length_b     7.2010(2)
_cell_length_c     12.4919(3)
_cell_angle_alpha     90.3100(10)
_cell_angle_beta     94.5870(10)
_cell_angle_gamma     111.0870(10)
_cell_volume     517.57(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     9988
_cell_measurement_theta_min     3.03
_cell_measurement_theta_max     32.88
_cell_measurement_temperature     130(2)
_exptl_crystal_description     'parallelpiped'
_exptl_crystal_colour     'light blue'
_exptl_crystal_size_max     0.138
_exptl_crystal_size_mid     0.120
_exptl_crystal_size_min     0.060
_exptl_crystal_density_diffrn     1.841
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     295
_exptl_absorpt_coefficient_mu     1.341
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.6854
_exptl_absorpt_correction_T_max     0.7465
_diffrn_ambient_temperature     130(2)
_diffrn_source     'sealed tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13360
_diffrn_reflns_av_R_equivalents     0.0114
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_theta_min     1.636
_diffrn_reflns_theta_max     33.038
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.929
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_refine_special_details     ?
_reflns_number_total     3630
_reflns_number_gt     3460
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0212
_refine_ls_R_factor_gt     0.0196
_refine_ls_wR_factor_gt     0.0561
_refine_ls_wR_factor_ref     0.0568
_refine_ls_goodness_of_fit_ref     1.136
_refine_ls_restrained_S_all     1.138
_refine_ls_number_reflns     3630
_refine_ls_number_parameters     171
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0245P)²+0.2730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.507
_refine_diff_density_min     -0.434
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT-2018 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL-2017 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.500000 0.500000 0.000000 0.00968(5) Uani d 1 . .
    S S1 0.30355(4) 0.79731(3) 0.16948(2) 0.00914(5) Uani d 1 . .
    O O5 0.48130(13) 0.96708(11) 0.12629(6) 0.01327(14) Uani d 1 . .
    O O4 0.27720(14) 0.60777(11) 0.11718(6) 0.01404(14) Uani d 1 . .
    O O3 0.08255(13) 0.82667(12) 0.17228(6) 0.01368(14) Uani d 1 . .
    O O2 0.48509(16) 0.66679(14) 0.69906(7) 0.02187(17) Uani d 1 . .
    O O1 0.85182(15) 0.79258(14) 0.65304(7) 0.01982(17) Uani d 1 . .
    H H1 0.8822(8) 0.785(3) 0.7143(16) 0.030 Uiso calc 1 . .
    O O6 0.29941(13) 0.22730(11) 0.02506(6) 0.01153(13) Uani d 1 . .
    H H6B 0.363(3) 0.154(2) 0.0511(13) 0.017 Uiso d 1 . .
    H H6A 0.187(2) 0.212(2) 0.0583(12) 0.017 Uiso d 1 . .
    O O7 0.71588(13) 0.49375(12) 0.12393(6) 0.01239(13) Uani d 1 . .
    H H7A 0.646(3) 0.452(2) 0.1780(10) 0.019 Uiso d 1 . .
    H H7B 0.818(2) 0.6062(16) 0.1396(13) 0.019 Uiso d 1 . .
    O O8 0.95280(13) 0.20843(12) 0.14612(7) 0.01442(14) Uani d 1 . .
    H H8B 0.930(3) 0.3126(18) 0.1349(14) 0.022 Uiso d 1 . .
    H H8A 0.8216(19) 0.119(2) 0.1378(14) 0.022 Uiso d 1 . .
    C C4 0.40161(17) 0.78343(14) 0.30569(8) 0.01038(16) Uani d 1 . .
    C C3 0.23888(18) 0.71925(17) 0.38126(8) 0.01460(18) Uani d 1 . .
    H H3 0.078164 0.685935 0.360157 0.018 Uiso calc 1 . .
    C C2 0.31334(18) 0.70431(17) 0.48778(8) 0.01512(18) Uani d 1 . .
    H H2 0.203579 0.661662 0.539888 0.018 Uiso calc 1 . .
    C C1 0.54914(18) 0.75198(15) 0.51796(8) 0.01165(16) Uani d 1 . .
    C C6 0.71054(18) 0.81524(16) 0.44154(8) 0.01307(17) Uani d 1 . .
    H H6 0.871163 0.847484 0.462431 0.016 Uiso calc 1 . .
    C C5 0.63753(17) 0.83133(16) 0.33499(8) 0.01266(17) Uani d 1 . .
    H H5 0.747219 0.874444 0.282876 0.015 Uiso calc 1 . .
    C C7 0.62381(19) 0.73240(15) 0.63257(8) 0.01397(18) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O6 . 1.9520(7) ?
    Cu1 O6 2_665 1.9521(7) ?
    Cu1 O7 . 1.9743(7) ?
    Cu1 O7 2_665 1.9743(7) ?
    Cu1 O4 . 2.3934(8) ?
    Cu1 O4 2_665 2.3934(8) ?
    S1 O4 . 1.4593(8) ?
    S1 O5 . 1.4596(8) ?
    S1 O3 . 1.4607(8) ?
    S1 C4 . 1.7760(10) ?
    O2 C7 . 1.2152(13) ?
    O1 C7 . 1.3216(14) ?
    O1 H1 . 0.78(2) ?
    O6 H6B . 0.814(9) ?
    O6 H6A . 0.813(9) ?
    O7 H7A . 0.831(9) ?
    O7 H7B . 0.840(9) ?
    O8 H8B . 0.822(9) ?
    O8 H8A . 0.832(9) ?
    C4 C5 . 1.3916(14) ?
    C4 C3 . 1.3934(14) ?
    C3 C2 . 1.3906(15) ?
    C3 H3 . 0.9500 ?
    C2 C1 . 1.3931(15) ?
    C2 H2 . 0.9500 ?
    C1 C6 . 1.3954(14) ?
    C1 C7 . 1.4922(14) ?
    C6 C5 . 1.3901(14) ?
    C6 H6 . 0.9500 ?
    C5 H5 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O6 Cu1 O6 . 2_665 180.00(3) ?
    O6 Cu1 O7 . . 90.38(3) ?
    O6 Cu1 O7 2_665 . 89.62(3) ?
    O6 Cu1 O7 . 2_665 89.62(3) ?
    O6 Cu1 O7 2_665 2_665 90.38(3) ?
    O7 Cu1 O7 . 2_665 180.0 ?
    O6 Cu1 O4 . . 87.38(3) ?
    O6 Cu1 O4 2_665 . 92.62(3) ?
    O7 Cu1 O4 . . 90.00(3) ?
    O7 Cu1 O4 2_665 . 90.01(3) ?
    O6 Cu1 O4 . 2_665 92.62(3) ?
    O6 Cu1 O4 2_665 2_665 87.38(3) ?
    O7 Cu1 O4 . 2_665 90.01(3) ?
    O7 Cu1 O4 2_665 2_665 89.99(3) ?
    O4 Cu1 O4 . 2_665 180.0 ?
    O4 S1 O5 . . 113.02(5) ?
    O4 S1 O3 . . 112.56(5) ?
    O5 S1 O3 . . 112.31(5) ?
    O4 S1 C4 . . 106.04(5) ?
    O5 S1 C4 . . 106.46(5) ?
    O3 S1 C4 . . 105.77(5) ?
    S1 O4 Cu1 . . 134.82(5) ?
    C7 O1 H1 . . 109.5 ?
    Cu1 O6 H6B . . 116.7(12) ?
    Cu1 O6 H6A . . 117.3(12) ?
    H6B O6 H6A . . 106.8(16) ?
    Cu1 O7 H7A . . 111.5(12) ?
    Cu1 O7 H7B . . 112.3(12) ?
    H7A O7 H7B . . 108.6(16) ?
    H8B O8 H8A . . 104.9(17) ?
    C5 C4 C3 . . 121.01(9) ?
    C5 C4 S1 . . 119.92(7) ?
    C3 C4 S1 . . 119.05(8) ?
    C2 C3 C4 . . 119.54(9) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C3 C2 C1 . . 119.90(9) ?
    C3 C2 H2 . . 120.0 ?
    C1 C2 H2 . . 120.0 ?
    C2 C1 C6 . . 120.09(9) ?
    C2 C1 C7 . . 118.74(9) ?
    C6 C1 C7 . . 121.17(9) ?
    C5 C6 C1 . . 120.35(9) ?
    C5 C6 H6 . . 119.8 ?
    C1 C6 H6 . . 119.8 ?
    C6 C5 C4 . . 119.11(9) ?
    C6 C5 H5 . . 120.4 ?
    C4 C5 H5 . . 120.4 ?
    O2 C7 O1 . . 124.44(10) ?
    O2 C7 C1 . . 122.18(10) ?
    O1 C7 C1 . . 113.39(9) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 O8 2_766 0.78 1.94 2.6979(12) 163.6 yes
    O6 H6B O5 1_545 0.814(9) 1.965(9) 2.7738(11) 172.4(17) yes
    O6 H6A O8 1_455 0.813(9) 1.880(9) 2.6872(11) 172.3(17) yes
    O7 H7A O2 2_666 0.831(9) 1.860(9) 2.6845(11) 171.4(17) yes
    O7 H7B O3 1_655 0.840(9) 1.839(9) 2.6672(11) 168.7(17) yes
    O8 H8B O7 . 0.822(9) 2.168(11) 2.9255(11) 153.3(17) yes
    O8 H8A O5 1_545 0.832(9) 1.987(10) 2.7984(11) 164.7(17) yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
data_II
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;
Hexaaquacopper(II) 4-carboxybenzenesulfonate
;
_chemical_name_common     ?
_chemical_formula_moiety     'Cu H12 O6 2+, 2(C7 H5 O5 S -)'
_chemical_formula_sum     'C14 H22 Cu O16 S2'
_chemical_formula_iupac     '[Cu (H2 O)6] (C7 H5 O5 S)2'
_chemical_formula_weight     573.97
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.4380(13)
_cell_length_b     7.2431(14)
_cell_length_c     12.088(2)
_cell_angle_alpha     72.60(3)
_cell_angle_beta     77.20(3)
_cell_angle_gamma     82.13(3)
_cell_volume     523.0(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     4072
_cell_measurement_theta_min     3.26
_cell_measurement_theta_max     33.04
_cell_measurement_temperature     130(2)
_exptl_crystal_description     'thin plate'
_exptl_crystal_colour     'light blue'
_exptl_crystal_size_max     0.207
_exptl_crystal_size_mid     0.077
_exptl_crystal_size_min     0.020
_exptl_crystal_density_diffrn     1.822
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     295
_exptl_absorpt_coefficient_mu     1.327
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 1996)
;
_exptl_absorpt_correction_T_min     0.585
_exptl_absorpt_correction_T_max     0.747
_diffrn_ambient_temperature     130(2)
_diffrn_source     'sealed tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3738
_diffrn_reflns_av_R_equivalents     0.045
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_theta_min     2.956
_diffrn_reflns_theta_max     32.966
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.900
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     18
_refine_special_details
;
 Refined as a 2-component twin. BASF refines to: 0.47690
;
_reflns_number_total     3738
_reflns_number_gt     3370
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0672
_refine_ls_R_factor_gt     0.0585
_refine_ls_wR_factor_gt     0.1349
_refine_ls_wR_factor_ref     0.1388
_refine_ls_goodness_of_fit_ref     1.175
_refine_ls_restrained_S_all     1.173
_refine_ls_number_reflns     3738
_refine_ls_number_parameters     169
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0332P)²+2.0490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.841
_refine_diff_density_min     -1.192
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT-2018 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL-2017  (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
CELL_NOW 2008/4 (Sheldrick, 2008)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.5000 1.0000 0.0000 0.00922(14) Uani d 1 . .
    S S1 0.89992(13) 0.53760(18) 0.82865(7) 0.01095(17) Uani d 1 . .
    O O5 1.0191(5) 0.3517(5) 0.8217(3) 0.0173(6) Uani d 1 . .
    O O4 0.7159(4) 0.5122(5) 0.92630(19) 0.0115(4) Uani d 1 . .
    O O3 1.0340(5) 0.6825(4) 0.8291(3) 0.0162(7) Uani d 1 . .
    O O2 0.6930(5) 0.9432(6) 0.2844(3) 0.0241(7) Uani d 1 . .
    O O1 0.3772(5) 0.8181(7) 0.3778(3) 0.0256(7) Uani d 1 . .
    H H1 0.333(10) 0.874(12) 0.313(6) 0.038 Uiso d 1 . .
    O O6 0.6358(5) 0.7475(5) 0.0720(3) 0.0135(6) Uani d 1 . .
    H H61 0.744(6) 0.733(8) 0.102(4) 0.020 Uiso d 1 . .
    H H62 0.639(8) 0.656(6) 0.042(5) 0.020 Uiso d 1 . .
    O O7 0.6741(5) 1.1291(5) 0.0619(3) 0.0145(6) Uani d 1 . .
    H H71 0.700(9) 1.245(4) 0.035(4) 0.022 Uiso d 1 . .
    H H72 0.706(9) 1.082(7) 0.128(3) 0.022 Uiso d 1 . .
    O O8 0.2112(4) 0.9557(5) 0.1819(2) 0.0128(5) Uani d 1 . .
    H H81 0.124(7) 1.056(5) 0.175(5) 0.019 Uiso d 1 . .
    H H82 0.143(8) 0.863(6) 0.186(5) 0.019 Uiso d 1 . .
    C C4 0.7954(6) 0.6287(8) 0.6968(3) 0.0168(8) Uani d 1 . .
    C C3A 0.6064(13) 0.5844(14) 0.6900(7) 0.0106(13) Uiso d 0.5 A 1
    H H3A 0.5218 0.5095 0.7567 0.013 Uiso calc 0.5 A 1
    C C2A 0.5338(14) 0.6495(14) 0.5834(7) 0.0134(15) Uiso d 0.5 A 1
    H H2A 0.4059 0.6102 0.5777 0.016 Uiso calc 0.5 A 1
    C C3B 0.5727(13) 0.6505(16) 0.7017(7) 0.0158(14) Uiso d 0.5 A 2
    H H3B 0.4774 0.6196 0.7735 0.019 Uiso calc 0.5 A 2
    C C2B 0.5006(14) 0.7198(15) 0.5951(7) 0.0173(16) Uiso d 0.5 A 2
    H H2B 0.3551 0.7325 0.5947 0.021 Uiso calc 0.5 A 2
    C C1 0.6503(6) 0.7712(6) 0.4869(3) 0.0155(8) Uani d 1 . .
    C C6A 0.8529(12) 0.8324(15) 0.4945(6) 0.0144(13) Uiso d 0.5 A 1
    H H6A 0.9325 0.9140 0.4288 0.017 Uiso calc 0.5 A 1
    C C5A 0.9247(12) 0.7684(15) 0.5998(6) 0.0156(13) Uiso d 0.5 A 1
    H H5A 1.0479 0.8108 0.6093 0.019 Uiso calc 0.5 A 1
    C C6B 0.8561(12) 0.7127(16) 0.4865(7) 0.0174(13) Uiso d 0.5 A 2
    H H6B 0.9507 0.7289 0.4146 0.021 Uiso calc 0.5 A 2
    C C5B 0.9332(13) 0.6284(14) 0.5903(7) 0.0183(15) Uiso d 0.5 A 2
    H H5B 1.0727 0.5734 0.5887 0.022 Uiso calc 0.5 A 2
    C C7 0.5754(7) 0.8560(6) 0.3725(4) 0.0155(8) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O7 . 1.941(3) ?
    Cu1 O7 2_675 1.941(3) ?
    Cu1 O6 2_675 1.953(3) ?
    Cu1 O6 . 1.953(3) ?
    Cu1 O8 . 2.515(3) ?
    Cu1 O8 2_675 2.515(3) ?
    S1 O3 . 1.449(3) ?
    S1 O4 . 1.463(2) ?
    S1 O5 . 1.472(4) ?
    S1 C4 . 1.776(4) ?
    O2 C7 . 1.216(5) ?
    O1 C7 . 1.325(6) ?
    O1 H1 . 0.86(7) ?
    O6 H61 . 0.84(2) ?
    O6 H62 . 0.84(2) ?
    O7 H71 . 0.83(2) ?
    O7 H72 . 0.83(2) ?
    O8 H81 . 0.85(2) ?
    O8 H82 . 0.84(2) ?
    C4 C3A . 1.326(9) ?
    C4 C5B . 1.393(9) ?
    C4 C3B . 1.411(9) ?
    C4 C5A . 1.476(9) ?
    C3A C2A . 1.395(11) ?
    C3A H3A . 0.9300 ?
    C2A C1 . 1.370(9) ?
    C2A H2A . 0.9300 ?
    C3B C2B . 1.394(11) ?
    C3B H3B . 0.9300 ?
    C2B C1 . 1.424(9) ?
    C2B H2B . 0.9300 ?
    C1 C6B . 1.334(9) ?
    C1 C6A . 1.464(9) ?
    C1 C7 . 1.493(5) ?
    C6A C5A . 1.377(10) ?
    C6A H6A . 0.9300 ?
    C5A H5A . 0.9300 ?
    C6B C5B . 1.388(11) ?
    C6B H6B . 0.9300 ?
    C5B H5B . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O7 Cu1 O7 . 2_675 180.0 ?
    O7 Cu1 O6 . 2_675 89.23(12) ?
    O7 Cu1 O6 2_675 2_675 90.77(12) ?
    O7 Cu1 O6 . . 90.77(12) ?
    O7 Cu1 O6 2_675 . 89.23(12) ?
    O6 Cu1 O6 2_675 . 180.0 ?
    O7 Cu1 O8 . . 92.88(12) ?
    O7 Cu1 O8 2_675 . 87.12(12) ?
    O8 Cu1 O8 . 2_675 180.0 ?
    O6 Cu1 O8 . . 89.03(12) ?
    O6 Cu1 O8 . 2_675 90.97(12) ?
    O3 S1 O4 . . 112.4(2) ?
    O3 S1 O5 . . 113.31(17) ?
    O4 S1 O5 . . 112.1(2) ?
    O3 S1 C4 . . 106.3(2) ?
    O4 S1 C4 . . 106.37(16) ?
    O5 S1 C4 . . 105.8(2) ?
    C7 O1 H1 . . 112(4) ?
    Cu1 O6 H61 . . 124(4) ?
    Cu1 O6 H62 . . 119(4) ?
    H61 O6 H62 . . 108(4) ?
    Cu1 O7 H71 . . 125(4) ?
    Cu1 O7 H72 . . 123(3) ?
    H71 O7 H72 . . 111(4) ?
    H81 O8 H82 . . 107(3) ?
    C5B C4 C3B . . 119.5(5) ?
    C3A C4 C5A . . 122.7(5) ?
    C3A C4 S1 . . 121.7(4) ?
    C5B C4 S1 . . 118.0(4) ?
    C3B C4 S1 . . 120.3(4) ?
    C5A C4 S1 . . 115.4(4) ?
    C4 C3A C2A . . 120.3(7) ?
    C4 C3A H3A . . 119.8 ?
    C2A C3A H3A . . 119.8 ?
    C1 C2A C3A . . 120.3(7) ?
    C1 C2A H2A . . 119.9 ?
    C3A C2A H2A . . 119.9 ?
    C2B C3B C4 . . 117.6(7) ?
    C2B C3B H3B . . 121.2 ?
    C4 C3B H3B . . 121.2 ?
    C3B C2B C1 . . 119.8(7) ?
    C3B C2B H2B . . 120.1 ?
    C1 C2B H2B . . 120.1 ?
    C6B C1 C2B . . 118.9(6) ?
    C2A C1 C6A . . 120.3(5) ?
    C6B C1 C7 . . 119.6(5) ?
    C2A C1 C7 . . 123.0(5) ?
    C2B C1 C7 . . 120.5(5) ?
    C6A C1 C7 . . 116.6(4) ?
    C5A C6A C1 . . 119.5(7) ?
    C5A C6A H6A . . 120.2 ?
    C1 C6A H6A . . 120.2 ?
    C6A C5A C4 . . 116.4(7) ?
    C6A C5A H5A . . 121.8 ?
    C4 C5A H5A . . 121.8 ?
    C1 C6B C5B . . 122.0(7) ?
    C1 C6B H6B . . 119.0 ?
    C5B C6B H6B . . 119.0 ?
    C6B C5B C4 . . 118.0(7) ?
    C6B C5B H5B . . 121.0 ?
    C4 C5B H5B . . 121.0 ?
    O2 C7 O1 . . 125.5(4) ?
    O2 C7 C1 . . 121.3(4) ?
    O1 C7 C1 . . 113.1(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 O8 . 0.86(7) 1.83(7) 2.677(4) 170(7) yes
    O6 H61 O5 2_766 0.84(2) 1.89(3) 2.717(4) 169(5) yes
    O6 H62 O4 1_554 0.84(2) 1.93(3) 2.725(5) 158(5) yes
    O7 H71 O4 1_564 0.83(2) 1.99(3) 2.784(5) 160(5) yes
    O7 H72 O2 . 0.83(2) 1.84(3) 2.645(4) 161(5) yes
    O8 H81 O3 2_676 0.85(2) 2.02(3) 2.851(5) 167(5) yes
    O8 H82 O5 2_666 0.84(2) 2.02(3) 2.854(5) 175(5) yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
data_III
_audit_creation_method     'SHELXL-2017/1'
_chemical_name_systematic
;
Silver potassium 4-carboxybenzenesulfonate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C7 H5 Ag0.69 K0.31 O5 S'
_chemical_formula_sum     'C7 H5 Ag0.69 K0.31 O5 S'
_chemical_formula_iupac     '[Ag0.69 K0.31] (C7 H5 O5 S)'
_chemical_formula_weight     287.72
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2/c'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     19.436(3)
_cell_length_b     15.644(3)
_cell_length_c     5.3355(9)
_cell_angle_alpha     90
_cell_angle_beta     95.651(2)
_cell_angle_gamma     90
_cell_volume     1614.4(5)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     7014
_cell_measurement_theta_min     2.60
_cell_measurement_theta_max     30.40
_cell_measurement_temperature     120(2)
_exptl_crystal_description     'needle'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.158
_exptl_crystal_size_mid     0.061
_exptl_crystal_size_min     0.031
_exptl_crystal_density_diffrn     2.368
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1130.6
_exptl_absorpt_coefficient_mu     2.175
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.5718
_exptl_absorpt_correction_T_max     0.6478
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'curved graphite crystal'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12751
_diffrn_reflns_av_R_equivalents     0.0201
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_theta_min     1.674
_diffrn_reflns_theta_max     30.424
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -27
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     7
_refine_special_details     ?
_reflns_number_total     2435
_reflns_number_gt     2223
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0205
_refine_ls_R_factor_gt     0.0168
_refine_ls_wR_factor_gt     0.0413
_refine_ls_wR_factor_ref     0.0427
_refine_ls_goodness_of_fit_ref     1.079
_refine_ls_restrained_S_all     1.079
_refine_ls_number_reflns     2435
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0210P)²+1.6847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.506
_refine_diff_density_min     -0.357
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ag' 'Ag' -0.8971 1.1015
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT-2018 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL-2017 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ag Ag1 0.500000 0.54234(2) 0.750000 0.01208(5) Uani d 1 . .
    Ag Ag2 0.500000 0.2558(3) 0.250000 0.0138(5) Uani d 0.38 A 1
    K K2 0.500000 0.2420(5) 0.250000 0.0119(6) Uani d 0.62 A 2
    S S1 0.39857(2) 0.35832(2) 0.72451(6) 0.00889(7) Uani d 1 . .
    O O1 0.08310(6) 0.41836(8) 0.1298(2) 0.0193(2) Uani d 1 . .
    H H1 0.0452(12) 0.4128(14) 0.0891(18) 0.029 Uiso calc 1 . .
    O O2 0.05037(5) 0.38234(8) 0.5066(2) 0.0210(2) Uani d 1 . .
    O O3 0.43544(5) 0.35558(7) 0.4987(2) 0.0145(2) Uani d 1 . .
    O O4 0.41399(5) 0.43608(7) 0.8736(2) 0.0130(2) Uani d 1 . .
    O O5 0.40550(5) 0.28066(7) 0.8741(2) 0.0155(2) Uani d 1 . .
    C C1 0.17074(7) 0.38502(9) 0.4510(3) 0.0130(3) Uani d 1 . .
    C C2 0.22060(7) 0.41777(9) 0.3068(3) 0.0140(3) Uani d 1 . .
    H H2 0.206693 0.445860 0.152193 0.017 Uiso calc 1 . .
    C C3 0.29056(7) 0.40970(9) 0.3872(3) 0.0127(3) Uani d 1 . .
    H H3 0.324600 0.432562 0.289897 0.015 Uiso calc 1 . .
    C C4 0.30975(7) 0.36746(9) 0.6130(3) 0.0100(2) Uani d 1 . .
    C C5 0.26050(7) 0.33392(10) 0.7577(3) 0.0136(3) Uani d 1 . .
    H H5 0.274541 0.304689 0.910281 0.016 Uiso calc 1 . .
    C C6 0.19057(7) 0.34337(10) 0.6781(3) 0.0154(3) Uani d 1 . .
    H H6 0.156577 0.321642 0.777569 0.018 Uiso calc 1 . .
    C C7 0.09604(7) 0.39454(10) 0.3672(3) 0.0159(3) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ag1 O4 . 2.4919(11) ?
    Ag1 O4 2_656 2.4920(11) ?
    Ag1 O3 6_566 2.4928(11) ?
    Ag1 O3 5_666 2.4928(11) ?
    Ag1 O4 5_667 2.5061(10) ?
    Ag1 O4 6_565 2.5061(10) ?
    Ag1 Ag1 5_666 2.9785(4) ?
    Ag1 Ag1 5_667 2.9785(4) ?
    Ag1 Ag2 5_666 3.158(5) ?
    Ag1 K2 5_666 3.373(8) ?
    Ag2 O3 2_655 2.470(3) ?
    Ag2 O3 . 2.470(3) ?
    K2 O2 8 2.584(6) ?
    K2 O2 7_556 2.584(6) ?
    K2 O3 2_655 2.611(6) ?
    K2 O3 . 2.612(6) ?
    K2 O5 2_656 2.653(2) ?
    K2 O5 1_554 2.653(2) ?
    S1 O5 . 1.4525(11) ?
    S1 O3 . 1.4616(11) ?
    S1 O4 . 1.4682(11) ?
    S1 C4 . 1.7756(14) ?
    O1 C7 . 1.3205(19) ?
    O1 H1 . 0.75(2) ?
    O2 C7 . 1.2282(19) ?
    C1 C2 . 1.393(2) ?
    C1 C6 . 1.396(2) ?
    C1 C7 . 1.4840(19) ?
    C2 C3 . 1.3906(19) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.3925(19) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.3904(19) ?
    C5 C6 . 1.3913(19) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O4 Ag1 O4 . 2_656 96.32(5) ?
    O4 Ag1 O3 . 6_566 84.29(4) ?
    O4 Ag1 O3 2_656 6_566 162.59(4) ?
    O4 Ag1 O3 . 5_666 162.59(4) ?
    O4 Ag1 O3 2_656 5_666 84.29(4) ?
    O3 Ag1 O3 6_566 5_666 100.33(5) ?
    O4 Ag1 O4 . 5_667 106.84(3) ?
    O4 Ag1 O4 2_656 5_667 83.68(4) ?
    O3 Ag1 O4 6_566 5_667 79.52(4) ?
    O3 Ag1 O4 5_666 5_667 90.53(4) ?
    O4 Ag1 O4 . 6_565 83.68(4) ?
    O4 Ag1 O4 2_656 6_565 106.84(3) ?
    O3 Ag1 O4 6_566 6_565 90.53(4) ?
    O3 Ag1 O4 5_666 6_565 79.52(4) ?
    O4 Ag1 O4 5_667 6_565 164.51(5) ?
    O3 Ag2 O3 2_655 . 101.60(17) ?
    O2 K2 O2 8 7_556 82.3(2) ?
    O2 K2 O3 8 2_655 91.83(4) ?
    O2 K2 O3 7_556 2_655 172.8(2) ?
    O2 K2 O3 8 . 172.8(2) ?
    O2 K2 O3 7_556 . 91.84(4) ?
    O3 K2 O3 2_655 . 94.3(3) ?
    O2 K2 O5 8 2_656 106.44(13) ?
    O2 K2 O5 7_556 2_656 93.44(10) ?
    O3 K2 O5 2_655 2_656 84.13(15) ?
    O3 K2 O5 . 2_656 78.01(13) ?
    O2 K2 O5 8 1_554 93.44(10) ?
    O2 K2 O5 7_556 1_554 106.44(13) ?
    O3 K2 O5 2_655 1_554 78.01(13) ?
    O3 K2 O5 . 1_554 84.13(15) ?
    O5 K2 O5 2_656 1_554 153.7(3) ?
    O5 S1 O3 . . 113.70(6) ?
    O5 S1 O4 . . 113.11(7) ?
    O3 S1 O4 . . 112.35(6) ?
    O5 S1 C4 . . 106.62(6) ?
    O3 S1 C4 . . 105.40(7) ?
    O4 S1 C4 . . 104.75(6) ?
    C7 O1 H1 . . 109.5 ?
    C7 O2 K2 . 7_556 138.90(15) ?
    S1 O3 Ag2 . . 141.04(10) ?
    S1 O3 Ag1 . 5_666 137.17(6) ?
    Ag2 O3 Ag1 . 5_666 79.04(9) ?
    S1 O3 K2 . . 137.55(14) ?
    Ag1 O3 K2 5_666 . 82.70(13) ?
    S1 O4 Ag1 . . 121.05(6) ?
    S1 O4 Ag1 . 5_667 129.07(6) ?
    Ag1 O4 Ag1 . 5_667 73.16(3) ?
    S1 O5 K2 . 1_556 128.74(17) ?
    C2 C1 C6 . . 120.23(13) ?
    C2 C1 C7 . . 120.64(13) ?
    C6 C1 C7 . . 119.14(13) ?
    C3 C2 C1 . . 120.56(13) ?
    C3 C2 H2 . . 119.7 ?
    C1 C2 H2 . . 119.7 ?
    C2 C3 C4 . . 118.71(13) ?
    C2 C3 H3 . . 120.6 ?
    C4 C3 H3 . . 120.6 ?
    C5 C4 C3 . . 121.28(13) ?
    C5 C4 S1 . . 118.90(11) ?
    C3 C4 S1 . . 119.80(10) ?
    C4 C5 C6 . . 119.71(13) ?
    C4 C5 H5 . . 120.1 ?
    C6 C5 H5 . . 120.1 ?
    C5 C6 C1 . . 119.50(13) ?
    C5 C6 H6 . . 120.3 ?
    C1 C6 H6 . . 120.3 ?
    O2 C7 O1 . . 122.99(13) ?
    O2 C7 C1 . . 123.07(14) ?
    O1 C7 C1 . . 113.94(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 O2 2 0.75 1.94 2.6841(16) 172.2 yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.725
_shelx_estimated_absorpt_T_max     0.936
data_IV
_audit_creation_method     'SHELXL-2017/1'
_chemical_name_systematic
;
Potassium silver 4-carboxybenzenesulfonate salt dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C7 H9 Ag0.20 K0.80 O7 S'
_chemical_formula_sum     'C7 H9 Ag0.20 K0.80 O7 S'
_chemical_formula_iupac     '[Ag0.20 K0.80] (C7 H5 O5 S1), 2H2 O'
_chemical_formula_weight     290.06
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     12.8018(7)
_cell_length_b     9.9170(6)
_cell_length_c     8.4013(5)
_cell_angle_alpha     90
_cell_angle_beta     94.7470(10)
_cell_angle_gamma     90
_cell_volume     1062.93(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8713
_cell_measurement_theta_min     2.60
_cell_measurement_theta_max     30.55
_cell_measurement_temperature     120(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.225
_exptl_crystal_size_mid     0.174
_exptl_crystal_size_min     0.071
_exptl_crystal_density_diffrn     1.813
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     590.4
_exptl_absorpt_coefficient_mu     0.993
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.6663
_exptl_absorpt_correction_T_max     0.7461
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'curved graphite crystal'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16575
_diffrn_reflns_av_R_equivalents     0.0225
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_theta_min     1.596
_diffrn_reflns_theta_max     30.593
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_refine_special_details     ?
_reflns_number_total     3255
_reflns_number_gt     2831
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0327
_refine_ls_R_factor_gt     0.0251
_refine_ls_wR_factor_gt     0.0599
_refine_ls_wR_factor_ref     0.0633
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_restrained_S_all     1.074
_refine_ls_number_reflns     3255
_refine_ls_number_parameters     171
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0273P)²+0.5631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.436
_refine_diff_density_min     -0.540
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ag' 'Ag' -0.8971 1.1015
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT-2018 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL-2017 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    K K1 0.95958(2) 0.23895(2) 0.86257(3) 0.02002(6) Uani d 0.8 A 1
    Ag Ag1 0.95958(2) 0.23895(2) 0.86257(3) 0.02002(6) Uani d 0.2 B 2
    S S1 0.14513(2) 0.39457(3) 0.64063(4) 0.01598(7) Uani d 1 . .
    O O1 0.66150(8) 0.46300(11) 0.81388(14) 0.0255(2) Uani d 1 . .
    H H1 0.7195(16) 0.4598(16) 0.8542(19) 0.038 Uiso calc 1 . .
    O O2 0.63265(8) 0.30700(11) 0.99903(14) 0.0273(2) Uani d 1 . .
    O O3A 0.14016(19) 0.4401(3) 0.4747(3) 0.0212(4) Uani d 0.8 C 1
    O O4A 0.0969(2) 0.4883(3) 0.7438(3) 0.0233(5) Uani d 0.8 C 1
    O O5A 0.1049(2) 0.2565(3) 0.6567(3) 0.0267(6) Uani d 0.8 C 1
    O O3B 0.1341(10) 0.4662(10) 0.4939(15) 0.021(2) Uiso d 0.2 C 2
    O O4B 0.0914(9) 0.4677(11) 0.7709(13) 0.0120(18) Uiso d 0.2 C 2
    O O5B 0.1040(9) 0.2604(12) 0.6199(11) 0.0091(16) Uiso d 0.2 C 2
    O O6 0.85970(8) 0.48285(10) 0.92292(13) 0.0215(2) Uani d 1 . .
    H H6B 0.8713(15) 0.488(2) 1.0224(12) 0.032 Uiso d 1 . .
    H H6A 0.8720(15) 0.5598(12) 0.886(2) 0.032 Uiso d 1 . .
    O O7 0.83434(9) 0.21551(11) 1.10503(15) 0.0291(2) Uani d 1 . .
    H H7B 0.8305(17) 0.1320(10) 1.093(3) 0.044 Uiso d 1 . .
    H H7A 0.7743(10) 0.245(2) 1.077(3) 0.044 Uiso d 1 . .
    C C1 0.48842(10) 0.38754(13) 0.82761(16) 0.0161(2) Uani d 1 . .
    C C2 0.45462(10) 0.47615(14) 0.70582(17) 0.0196(3) Uani d 1 . .
    H H2 0.503151 0.535768 0.662918 0.024 Uiso calc 1 . .
    C C3 0.34987(10) 0.47766(14) 0.64666(17) 0.0198(3) Uani d 1 . .
    H H3 0.326346 0.538419 0.563908 0.024 Uiso calc 1 . .
    C C4 0.27987(9) 0.38893(12) 0.71028(16) 0.0151(2) Uani d 1 . .
    C C5 0.31267(10) 0.30049(14) 0.83256(18) 0.0202(3) Uani d 1 . .
    H H5 0.264213 0.240357 0.874761 0.024 Uiso calc 1 . .
    C C6 0.41732(10) 0.30097(14) 0.89257(17) 0.0199(3) Uani d 1 . .
    H H6 0.440323 0.242335 0.977785 0.024 Uiso calc 1 . .
    C C7 0.60130(10) 0.38109(13) 0.88992(17) 0.0185(2) Uani d 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    K1 0.01622(10) 0.02482(11) 0.01888(11) -0.00038(7) 0.00068(7) -0.00163(8)
    Ag1 0.01622(10) 0.02482(11) 0.01888(11) -0.00038(7) 0.00068(7) -0.00163(8)
    S1 0.01276(13) 0.01278(13) 0.02192(17) -0.00032(10) -0.00152(11)
                                                                    -0.00075(11)
    O1 0.0136(4) 0.0304(5) 0.0319(6) -0.0033(4) -0.0024(4) 0.0041(4)
    O2 0.0194(5) 0.0299(5) 0.0315(6) 0.0017(4) -0.0049(4) 0.0061(5)
    O3A 0.0183(8) 0.0245(11) 0.0199(10) 0.0001(7) -0.0032(6) -0.0016(8)
    O4A 0.0180(8) 0.0289(12) 0.0230(13) 0.0065(8) 0.0016(8) -0.0028(9)
    O5A 0.0213(8) 0.0176(7) 0.0393(17) -0.0060(5) -0.0102(11) 0.0077(11)
    O6 0.0193(4) 0.0183(4) 0.0263(5) -0.0034(4) -0.0018(4) 0.0002(4)
    O7 0.0224(5) 0.0235(5) 0.0391(7) -0.0040(4) -0.0120(5) 0.0060(5)
    C1 0.0142(5) 0.0155(5) 0.0186(6) 0.0009(4) 0.0003(4) -0.0030(5)
    C2 0.0156(5) 0.0198(6) 0.0233(7) -0.0038(4) 0.0002(5) 0.0027(5)
    C3 0.0175(6) 0.0184(6) 0.0229(7) -0.0017(5) -0.0014(5) 0.0049(5)
    C4 0.0131(5) 0.0132(5) 0.0188(6) 0.0004(4) -0.0001(4) -0.0021(4)
    C5 0.0154(6) 0.0198(6) 0.0253(7) -0.0015(4) 0.0021(5) 0.0047(5)
    C6 0.0165(6) 0.0207(6) 0.0221(7) 0.0017(5) -0.0002(5) 0.0046(5)
    C7 0.0151(5) 0.0186(6) 0.0216(7) 0.0008(4) -0.0005(5) -0.0050(5)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    K1 O7 4_565 2.6233(12) ?
    K1 O5A 1_655 2.649(3) ?
    K1 O7 . 2.7045(13) ?
    K1 O4A 2_646 2.719(3) ?
    K1 O6 . 2.8017(11) ?
    K1 O5A 4_666 2.968(3) ?
    K1 O3A 4_666 3.004(2) ?
    K1 O4A 1_655 3.239(3) ?
    S1 O3B . 1.420(13) ?
    S1 O5B . 1.437(12) ?
    S1 O4A . 1.444(3) ?
    S1 O3A . 1.462(3) ?
    S1 O5A . 1.473(3) ?
    S1 O4B . 1.523(12) ?
    S1 C4 . 1.7759(12) ?
    O1 C7 . 1.3203(17) ?
    O1 H1 . 0.79(2) ?
    O2 C7 . 1.2167(17) ?
    O6 H6B . 0.838(9) ?
    O6 H6A . 0.845(9) ?
    O7 H7B . 0.835(9) ?
    O7 H7A . 0.840(9) ?
    C1 C2 . 1.3903(19) ?
    C1 C6 . 1.3949(18) ?
    C1 C7 . 1.4970(18) ?
    C2 C3 . 1.3911(18) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.3936(18) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.3891(19) ?
    C5 C6 . 1.3918(19) ?
    C5 H5 . 0.9500 ?
    C6 H6 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O7 K1 O5A 4_565 1_655 82.22(6) ?
    O7 K1 O7 4_565 . 106.02(4) ?
    O5A K1 O7 1_655 . 171.76(6) ?
    O7 K1 O4A 4_565 2_646 76.03(7) ?
    O5A K1 O4A 1_655 2_646 91.56(9) ?
    O7 K1 O4A . 2_646 90.63(6) ?
    O7 K1 O6 4_565 . 75.15(3) ?
    O5A K1 O6 1_655 . 114.66(7) ?
    O7 K1 O6 . . 68.29(3) ?
    O4A K1 O6 2_646 . 137.38(6) ?
    O7 K1 O5A 4_565 4_666 169.20(6) ?
    O5A K1 O5A 1_655 4_666 96.70(9) ?
    O7 K1 O5A . 4_666 75.18(6) ?
    O4A K1 O5A 2_646 4_666 114.76(8) ?
    O6 K1 O5A . 4_666 95.76(6) ?
    O7 K1 O3A 4_565 4_666 139.67(6) ?
    O5A K1 O3A 1_655 4_666 71.31(8) ?
    O7 K1 O3A . 4_666 101.65(6) ?
    O4A K1 O3A 2_646 4_666 74.89(8) ?
    O6 K1 O3A . 4_666 143.56(6) ?
    O5A K1 O3A 4_666 4_666 48.30(8) ?
    O7 K1 O4A 4_565 1_655 85.68(6) ?
    O5A K1 O4A 1_655 1_655 47.18(8) ?
    O7 K1 O4A . 1_655 131.93(6) ?
    O4A K1 O4A 2_646 1_655 137.14(3) ?
    O6 K1 O4A . 1_655 70.37(5) ?
    O5A K1 O4A 4_666 1_655 85.76(8) ?
    O3A K1 O4A 4_666 1_655 97.16(7) ?
    O3B S1 O5B . . 110.4(6) ?
    O4A S1 O3A . . 112.75(15) ?
    O4A S1 O5A . . 111.92(17) ?
    O3A S1 O5A . . 112.73(15) ?
    O3B S1 O4B . . 111.5(5) ?
    O5B S1 O4B . . 110.2(6) ?
    O3B S1 C4 . . 109.0(5) ?
    O5B S1 C4 . . 110.3(4) ?
    O4A S1 C4 . . 105.94(12) ?
    O3A S1 C4 . . 106.77(11) ?
    O5A S1 C4 . . 106.12(12) ?
    O4B S1 C4 . . 105.2(4) ?
    C7 O1 H1 . . 109.5 ?
    S1 O3A K1 . 4_465 95.06(11) ?
    S1 O4A K1 . 2_656 120.42(14) ?
    S1 O4A K1 . 1_455 87.91(12) ?
    K1 O4A K1 2_656 1_455 131.53(9) ?
    S1 O5A K1 . 1_455 112.98(16) ?
    S1 O5A K1 . 4_465 96.27(12) ?
    K1 O5A K1 1_455 4_465 96.81(9) ?
    K1 O6 H6B . . 100.6(14) ?
    K1 O6 H6A . . 127.7(13) ?
    H6B O6 H6A . . 107.1(19) ?
    K1 O7 K1 4_566 . 104.27(4) ?
    K1 O7 H7B 4_566 . 107.2(15) ?
    K1 O7 H7B . . 91.6(16) ?
    K1 O7 H7A 4_566 . 131.1(16) ?
    K1 O7 H7A . . 109.9(16) ?
    H7B O7 H7A . . 106(2) ?
    C2 C1 C6 . . 120.24(12) ?
    C2 C1 C7 . . 121.13(12) ?
    C6 C1 C7 . . 118.63(12) ?
    C1 C2 C3 . . 120.12(12) ?
    C1 C2 H2 . . 119.9 ?
    C3 C2 H2 . . 119.9 ?
    C2 C3 C4 . . 119.18(12) ?
    C2 C3 H3 . . 120.4 ?
    C4 C3 H3 . . 120.4 ?
    C5 C4 C3 . . 121.18(12) ?
    C5 C4 S1 . . 119.30(10) ?
    C3 C4 S1 . . 119.45(10) ?
    C4 C5 C6 . . 119.25(12) ?
    C4 C5 H5 . . 120.4 ?
    C6 C5 H5 . . 120.4 ?
    C5 C6 C1 . . 120.01(13) ?
    C5 C6 H6 . . 120.0 ?
    C1 C6 H6 . . 120.0 ?
    O2 C7 O1 . . 124.52(12) ?
    O2 C7 C1 . . 122.55(12) ?
    O1 C7 C1 . . 112.94(12) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 O6 . 0.79 1.85 2.6328(14) 168.3 yes
    O6 H6A O5A 2_656 0.845(9) 2.009(11) 2.840(3) 167.9(19) yes
    O6 H6A O5B 2_656 0.845(9) 2.014(16) 2.819(12) 159.2(19) yes
    O6 H6B O4A 3_667 0.838(9) 1.987(10) 2.824(3) 176(2) yes
    O6 H6B O4B 3_667 0.838(9) 1.817(16) 2.643(12) 168(2) yes
    O7 H7A O2 . 0.840(9) 1.973(10) 2.8111(15) 177(2) yes
    O7 H7B O3A 2_646 0.835(9) 2.031(12) 2.838(3) 162(2) yes
    O7 H7B O3B 2_646 0.835(9) 1.871(17) 2.650(12) 155(2) yes
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.808
_shelx_estimated_absorpt_T_max     0.933
data_global
_journal_date_recd_electronic     2019-08-22
_journal_date_accepted     2019-10-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2019
_journal_volume     75
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989019014610
_journal_coeditor_code     MW2148
_publ_contact_author_name     'Philip J. Squattrito'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Central Michigan University
Mount Pleasant, Michigan 48859
USA
;
_publ_contact_author_email     'p.squattrito@cmich.edu'
_publ_contact_author_fax     '989 774 3883'
_publ_contact_author_phone     '989 774 4407'
_publ_section_title
;
Crystal structures of two coordination isomers of copper(II) 4-sulfobenzoic acid
hexahydrate and two mixed silver/potassium 4-sulfobenzoic acid salts
;
loop_
    _publ_author_name
    _publ_author_address
    ' Squattrito*, Philip J.'
; Department of Chemistry and Biochemistry
 Central Michigan University
 Mount Pleasant, Michigan 48859
 USA
;
    ' Lambright-Mutthamsetty, Kelly J.'
; College of Natural Sciences and Mathematics,
 University of Toledo
 Toledo, OH 43606
 USA
;
    ' Giolando, Patrick A.'
; College of Natural Sciences and Mathematics,
 University of Toledo
 Toledo, OH 43606
 USA
;
    ' Kirschbaum, Kristin'
; College of Natural Sciences and Mathematics,
  University of Toledo
 Toledo, OH 43606
 USA
;
_publ_section_synopsis
;
A reaction of copper(II) carbonate and potassium 4-sulfobenzoic acid in water
acidified with hydrochloric acid yielded two crystalline products,
tetraaquabis(4-carboxybenzenesulfonato)copper(II) dihydrate and
hexaaquacopper(II) 4-carboxybenzenesulfonate. A reaction of silver nitrate and
potassium 4-sulfobenzoic acid in water also resulted in two distinct products,
an anhydrous silver potassium 4-carboxybenzenesulfonate salt and a hydrated
mixed silver potassium 4-carboxybenzenesulfonate salt dihydrate.
;
