##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_journal_date_recd_electronic     2017-03-12
_journal_date_accepted     2017-03-20
_journal_name_full     'IUCrData'
_journal_year     2017
_journal_volume     2
_journal_issue      3
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314617004400
_journal_coeditor_code     WM4043
_publ_contact_author_name     'David R. Manke'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Massachusetts Dartmouth
285 Old Westport Road
North Dartmouth, MA 02747,
USA
;
_publ_contact_author_email     dmanke@umassd.edu
_publ_contact_author_fax     '(508)999-9167'
_publ_contact_author_phone     '(508)910-6554'
_publ_section_title
;
Poly[diaqua(μ₃-2,3-dioxoindoline-5-sulfonato)sodium]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mills-Robles, Heather A.' .
;
Department of Science & Math
Massasoit Community College
1 Massasoit Boulevard
Brockton, MA 02302
USA
;
    'Desikan, Vasumathi' .
;
Department of Science & Math
Massasoit Community College
1 Massasoit Boulevard
Brockton, MA 02302
USA
;
    'Golen, James A.' .
;
Department of Chemistry and Biochemistry
University of Massachusetts Dartmouth
285 Old Westport Road
North Dartmouth, MA 02747,
USA
;
    'Manke, David R.' .
;
Department of Chemistry and Biochemistry
University of Massachusetts Dartmouth
285 Old Westport Road
North Dartmouth, MA 02747,
USA
;
_publ_section_synopsis
;
In the solid state, sodium 2,3-dioxoindole-5-sulfonate dihydrate forms a
one-dimensional coordination polymer, further linked into a three-dimensional
network through N---H...O, C---H...O, O---H...O and π--π interactions.
;
_chemical_name_systematic
;
Poly[diaqua(μ₃-2,3-dioxoindoline-5-sulfonato)sodium]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H8 N Na O7 S'
_chemical_formula_sum     'C8 H8 N Na O7 S'
_chemical_formula_iupac     '[Na (C8 H4 N O5 S) (H2 O)2]'
_chemical_formula_weight     285.20
_chemical_melting_point     ?
_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.
;
_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     7.4526(17)
_cell_length_b     7.9888(19)
_cell_length_c     10.692(2)
_cell_angle_alpha     85.916(10)
_cell_angle_beta     80.181(10)
_cell_angle_gamma     65.237(10)
_cell_volume     569.6(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4084
_cell_measurement_theta_min     3.18
_cell_measurement_theta_max     25.65
_cell_measurement_temperature     200(2)
_exptl_crystal_description     'BLOCK'
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.663
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     292
_exptl_absorpt_coefficient_mu     0.348
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_shelx_estimated_absorpt_T_min     0.940
_shelx_estimated_absorpt_T_max     0.953
_exptl_absorpt_correction_T_min     0.2309
_exptl_absorpt_correction_T_max     0.2594
_diffrn_ambient_temperature     200.0
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker D8 Venture CMOS'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9782
_diffrn_reflns_av_R_equivalents     0.0432
_diffrn_reflns_theta_min     3.047
_diffrn_reflns_theta_max     25.697
_diffrn_reflns_theta_full     25.250
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     0
_refine_special_details     ?
_reflns_number_total     2142
_reflns_number_gt     1775
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0465
_refine_ls_R_factor_gt     0.0339
_refine_ls_wR_factor_gt     0.0774
_refine_ls_wR_factor_ref     0.0825
_refine_ls_goodness_of_fit_ref     1.061
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     2142
_refine_ls_number_parameters     178
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0340P)²+0.4169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.373
_refine_diff_density_min     -0.413
_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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Na' 'Na' 0.0362 0.0249
                         '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
;
APEX2 (Bruker, 2014)
;
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and publCIF (Westrip,
2010)
;
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
    Na Na1 0.62093(12) 0.56376(12) 1.11207(8) 0.0228(2) Uani d 1 . .
    S S1 0.77858(8) 0.88556(7) 0.21370(5) 0.01699(15) Uani d 1 . .
    O O1 0.6277(2) 0.5579(2) 0.89024(14) 0.0258(4) Uani d 1 . .
    O O2 0.4366(2) 0.5933(2) 0.66757(14) 0.0280(4) Uani d 1 . .
    O O3 0.9274(2) 0.9597(2) 0.17078(14) 0.0247(4) Uani d 1 . .
    O O4 0.5735(2) 1.0224(2) 0.21817(14) 0.0242(4) Uani d 1 . .
    O O5 0.8185(2) 0.7209(2) 0.14265(13) 0.0214(3) Uani d 1 . .
    O O6 0.3464(3) 0.8278(3) 1.1862(2) 0.0443(5) Uani d 1 . .
    H H6A 0.231(2) 0.873(4) 1.162(3) 0.066 Uiso d 1 . .
    H H6B 0.384(5) 0.916(3) 1.186(3) 0.066 Uiso d 1 . .
    O O7 0.9207(2) 0.3007(2) 1.09034(14) 0.0229(4) Uani d 1 . .
    H H7A 0.990(3) 0.288(4) 1.0162(11) 0.034 Uiso d 1 . .
    H H7B 0.911(4) 0.1986(19) 1.108(2) 0.034 Uiso d 1 . .
    N N1 0.8411(3) 0.6490(3) 0.74783(17) 0.0210(4) Uani d 1 . .
    H H1 0.918(3) 0.656(3) 0.7979(17) 0.025 Uiso d 1 . .
    C C1 0.6827(3) 0.6067(3) 0.78595(19) 0.0191(5) Uani d 1 . .
    C C2 0.5776(3) 0.6315(3) 0.6672(2) 0.0203(5) Uani d 1 . .
    C C3 0.6918(3) 0.7000(3) 0.56743(19) 0.0186(5) Uani d 1 . .
    C C4 0.6678(3) 0.7541(3) 0.44351(19) 0.0190(4) Uani d 1 . .
    H H4 0.5608 0.7514 0.4077 0.023 Uiso calc 1 . .
    C C5 0.8064(3) 0.8129(3) 0.37292(19) 0.0177(4) Uani d 1 . .
    C C6 0.9651(3) 0.8131(3) 0.4255(2) 0.0234(5) Uani d 1 . .
    H H6 1.0593 0.8509 0.3747 0.028 Uiso calc 1 . .
    C C7 0.9891(3) 0.7594(3) 0.5508(2) 0.0239(5) Uani d 1 . .
    H H7 1.0972 0.7601 0.5863 0.029 Uiso calc 1 . .
    C C8 0.8495(3) 0.7053(3) 0.62055(19) 0.0188(4) 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
    Na1 Na1 2_667 3.6590(17) ?
    Na1 O1 . 2.3669(17) ?
    Na1 O1 2_667 2.4309(18) ?
    Na1 O2 2_667 2.6444(18) ?
    Na1 O5 1_556 2.3706(17) ?
    Na1 O6 . 2.309(2) ?
    Na1 O7 . 2.3283(19) ?
    Na1 C1 2_667 3.113(2) ?
    S1 O3 . 1.4596(15) ?
    S1 O4 . 1.4547(16) ?
    S1 O5 . 1.4609(15) ?
    S1 C5 . 1.777(2) ?
    O1 Na1 2_667 2.4309(18) ?
    O1 C1 . 1.216(2) ?
    O2 Na1 2_667 2.6444(18) ?
    O2 C2 . 1.210(3) ?
    O5 Na1 1_554 2.3707(17) ?
    O6 H6A . 0.858(5) ?
    O6 H6B . 0.860(5) ?
    O7 H7A . 0.857(5) ?
    O7 H7B . 0.856(5) ?
    N1 H1 . 0.867(5) ?
    N1 C1 . 1.351(3) ?
    N1 C8 . 1.402(3) ?
    C1 Na1 2_667 3.113(2) ?
    C1 C2 . 1.561(3) ?
    C2 C3 . 1.470(3) ?
    C3 C4 . 1.382(3) ?
    C3 C8 . 1.406(3) ?
    C4 H4 . 0.9500 ?
    C4 C5 . 1.395(3) ?
    C5 C6 . 1.395(3) ?
    C6 H6 . 0.9500 ?
    C6 C7 . 1.394(3) ?
    C7 H7 . 0.9500 ?
    C7 C8 . 1.376(3) ?
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
    O1 Na1 Na1 2_667 2_667 39.66(4) ?
    O1 Na1 Na1 . 2_667 40.95(4) ?
    O1 Na1 O1 . 2_667 80.61(6) ?
    O1 Na1 O2 . 2_667 145.72(6) ?
    O1 Na1 O2 2_667 2_667 69.98(5) ?
    O1 Na1 O5 . 1_556 106.21(6) ?
    O1 Na1 C1 2_667 2_667 21.08(5) ?
    O1 Na1 C1 . 2_667 101.52(6) ?
    O2 Na1 Na1 2_667 2_667 107.88(5) ?
    O2 Na1 C1 2_667 2_667 49.33(5) ?
    O5 Na1 Na1 1_556 2_667 146.48(5) ?
    O5 Na1 O1 1_556 2_667 169.43(6) ?
    O5 Na1 O2 1_556 2_667 105.59(6) ?
    O5 Na1 C1 1_556 2_667 151.73(6) ?
    O6 Na1 Na1 . 2_667 96.15(6) ?
    O6 Na1 O1 . 2_667 83.70(7) ?
    O6 Na1 O1 . . 106.17(8) ?
    O6 Na1 O2 . 2_667 88.14(7) ?
    O6 Na1 O5 . 1_556 86.60(7) ?
    O6 Na1 O7 . . 164.59(8) ?
    O6 Na1 C1 . 2_667 80.47(7) ?
    O7 Na1 Na1 . 2_667 97.83(5) ?
    O7 Na1 O1 . 2_667 103.12(6) ?
    O7 Na1 O1 . . 88.71(6) ?
    O7 Na1 O2 . 2_667 81.43(6) ?
    O7 Na1 O5 . 1_556 85.33(6) ?
    O7 Na1 C1 . 2_667 100.84(6) ?
    C1 Na1 Na1 2_667 2_667 60.61(5) ?
    O3 S1 O5 . . 111.89(9) ?
    O3 S1 C5 . . 106.05(9) ?
    O4 S1 O3 . . 113.46(9) ?
    O4 S1 O5 . . 112.52(9) ?
    O4 S1 C5 . . 106.06(9) ?
    O5 S1 C5 . . 106.17(9) ?
    Na1 O1 Na1 . 2_667 99.39(6) ?
    C1 O1 Na1 . . 146.85(15) ?
    C1 O1 Na1 . 2_667 112.95(14) ?
    C2 O2 Na1 . 2_667 107.73(14) ?
    S1 O5 Na1 . 1_554 133.64(9) ?
    Na1 O6 H6A . . 127(2) ?
    Na1 O6 H6B . . 109(2) ?
    H6A O6 H6B . . 107(3) ?
    Na1 O7 H7A . . 113.6(18) ?
    Na1 O7 H7B . . 115.7(18) ?
    H7A O7 H7B . . 107(3) ?
    C1 N1 H1 . . 124.4(15) ?
    C1 N1 C8 . . 111.27(17) ?
    C8 N1 H1 . . 123.8(16) ?
    O1 C1 Na1 . 2_667 45.97(11) ?
    O1 C1 N1 . . 128.8(2) ?
    O1 C1 C2 . . 124.92(19) ?
    N1 C1 Na1 . 2_667 168.95(15) ?
    N1 C1 C2 . . 106.28(17) ?
    C2 C1 Na1 . 2_667 79.79(11) ?
    O2 C2 C1 . . 122.89(19) ?
    O2 C2 C3 . . 132.4(2) ?
    C3 C2 C1 . . 104.67(17) ?
    C4 C3 C2 . . 132.34(19) ?
    C4 C3 C8 . . 121.11(19) ?
    C8 C3 C2 . . 106.56(18) ?
    C3 C4 H4 . . 121.2 ?
    C3 C4 C5 . . 117.57(19) ?
    C5 C4 H4 . . 121.2 ?
    C4 C5 S1 . . 118.75(16) ?
    C6 C5 S1 . . 120.41(16) ?
    C6 C5 C4 . . 120.84(19) ?
    C5 C6 H6 . . 119.2 ?
    C7 C6 C5 . . 121.68(19) ?
    C7 C6 H6 . . 119.2 ?
    C6 C7 H7 . . 121.4 ?
    C8 C7 C6 . . 117.12(19) ?
    C8 C7 H7 . . 121.4 ?
    N1 C8 C3 . . 111.14(18) ?
    C7 C8 N1 . . 127.21(19) ?
    C7 C8 C3 . . 121.65(19) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Na1 O1 C1 Na1 . . . 2_667 -166.5(3) ?
    Na1 O1 C1 N1 . . . . 26.5(4) ?
    Na1 O1 C1 N1 2_667 . . . -166.99(19) ?
    Na1 O1 C1 C2 2_667 . . . 12.7(3) ?
    Na1 O1 C1 C2 . . . . -153.79(19) ?
    Na1 O2 C2 C1 2_667 . . . -5.9(2) ?
    Na1 O2 C2 C3 2_667 . . . 171.9(2) ?
    Na1 C1 C2 O2 2_667 . . . 4.8(2) ?
    Na1 C1 C2 C3 2_667 . . . -173.49(15) ?
    S1 C5 C6 C7 . . . . 179.05(17) ?
    O1 C1 C2 O2 . . . . -4.4(3) ?
    O1 C1 C2 C3 . . . . 177.3(2) ?
    O2 C2 C3 C4 . . . . 4.7(4) ?
    O2 C2 C3 C8 . . . . -175.5(2) ?
    O3 S1 O5 Na1 . . . 1_554 -161.56(11) ?
    O3 S1 C5 C4 . . . . 173.02(16) ?
    O3 S1 C5 C6 . . . . -7.6(2) ?
    O4 S1 O5 Na1 . . . 1_554 -32.43(14) ?
    O4 S1 C5 C4 . . . . 52.08(19) ?
    O4 S1 C5 C6 . . . . -128.54(18) ?
    O5 S1 C5 C4 . . . . -67.82(19) ?
    O5 S1 C5 C6 . . . . 111.56(18) ?
    N1 C1 C2 O2 . . . . 175.3(2) ?
    N1 C1 C2 C3 . . . . -3.0(2) ?
    C1 N1 C8 C3 . . . . -0.7(3) ?
    C1 N1 C8 C7 . . . . 179.6(2) ?
    C1 C2 C3 C4 . . . . -177.2(2) ?
    C1 C2 C3 C8 . . . . 2.5(2) ?
    C2 C3 C4 C5 . . . . -179.8(2) ?
    C2 C3 C8 N1 . . . . -1.3(2) ?
    C2 C3 C8 C7 . . . . 178.4(2) ?
    C3 C4 C5 S1 . . . . -179.40(16) ?
    C3 C4 C5 C6 . . . . 1.2(3) ?
    C4 C3 C8 N1 . . . . 178.46(19) ?
    C4 C3 C8 C7 . . . . -1.8(3) ?
    C4 C5 C6 C7 . . . . -1.6(3) ?
    C5 S1 O5 Na1 . . . 1_554 83.17(13) ?
    C5 C6 C7 C8 . . . . 0.2(3) ?
    C6 C7 C8 N1 . . . . -178.9(2) ?
    C6 C7 C8 C3 . . . . 1.5(3) ?
    C8 N1 C1 Na1 . . . 2_667 124.4(7) ?
    C8 N1 C1 O1 . . . . -178.0(2) ?
    C8 N1 C1 C2 . . . . 2.3(2) ?
    C8 C3 C4 C5 . . . . 0.4(3) ?
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
    O6 H6A O3 1_456 0.858(5) 2.060(13) 2.878(2) 159(3)
    O6 H6B O4 1_556 0.860(5) 2.013(16) 2.807(2) 153(3)
    O7 H7A O5 2_766 0.857(5) 2.008(7) 2.854(2) 169(2)
    O7 H7B O3 1_546 0.856(5) 1.936(8) 2.780(2) 168(3)
    N1 H1 O7 2_767 0.867(5) 1.974(6) 2.837(2) 174(2)
    C6 H6 O6 1_654 0.95 2.63 3.520(3) 155.8
    C7 H7 O2 1_655 0.95 2.59 3.453(3) 151.8
_shelxl_version_number     2014/6
