##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaqua(1,10-phenanthroline)(3-sulfonatobenzoato)copper(II) monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H16 Cu N2 O7 S, H2 O'
_chemical_formula_sum     'C19 H18 Cu N2 O8 S'
_chemical_formula_iupac     '[Cu (C7 H4 O5 S) (C12 H8 N2) (H2 O)2], H2 O'
_chemical_formula_weight     497.95
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.6047(9)
_cell_length_b     10.5469(11)
_cell_length_c     11.7021(13)
_cell_angle_alpha     79.1230(10)
_cell_angle_beta     84.5850(10)
_cell_angle_gamma     67.5000(10)
_cell_volume     963.25(18)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3706
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     28.1
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'blue'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.717
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     510
_exptl_absorpt_coefficient_mu     1.296
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.6972
_exptl_absorpt_correction_T_max     0.8706
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7553
_diffrn_reflns_av_R_equivalents     0.0215
_diffrn_reflns_av_sigmaI/netI     0.0319
_diffrn_reflns_theta_min     1.77
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3735
_reflns_number_gt     3288
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.038
_refine_ls_R_factor_gt     0.033
_refine_ls_wR_factor_gt     0.086
_refine_ls_wR_factor_ref     0.090
_refine_ls_goodness_of_fit_ref     0.924
_refine_ls_restrained_S_all     0.931
_refine_ls_number_reflns     3735
_refine_ls_number_parameters     326
_refine_ls_number_restraints     45
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0579P)²+0.5382P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.410
_refine_diff_density_min     -0.318
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
    '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     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1 0.56217(3) 0.28147(3) 0.64880(2) 0.02723(11) Uani d . 1 . . Cu
    S1 0.36747(9) 0.23057(7) 0.09785(6) 0.04046(18) Uani d . 1 . . S
    N1 0.7017(2) 0.10039(19) 0.59524(17) 0.0271(4) Uani d . 1 . . N
    N2 0.7536(2) 0.2204(2) 0.75881(17) 0.0287(4) Uani d . 1 . . N
    O1 0.4165(2) 0.32828(17) 0.51763(14) 0.0327(4) Uani d . 1 . . O
    O2 0.2621(2) 0.55564(18) 0.50948(15) 0.0365(4) Uani d . 1 . . O
    O3 0.4868(6) 0.2973(5) 0.0460(4) 0.0495(10) Uani d PU 0.830(13) A 1 O
    O4 0.2656(7) 0.2245(8) 0.0137(5) 0.0786(17) Uani d PU 0.830(13) A 1 O
    O5 0.4636(8) 0.0988(3) 0.1716(3) 0.0679(15) Uani d PU 0.830(13) A 1 O
    O5' 0.361(3) 0.0988(14) 0.1411(18) 0.062(6) Uani d PU 0.170(13) A 2 O
    O3' 0.511(2) 0.251(2) 0.080(2) 0.040(5) Uani d PU 0.170(13) A 2 O
    O4' 0.257(3) 0.290(2) -0.0109(17) 0.046(5) Uani d PU 0.170(13) A 2 O
    O6 0.4540(2) 0.46817(17) 0.68786(15) 0.0325(4) Uani d D 1 . . O
    O7 0.4053(3) 0.1820(2) 0.77963(17) 0.0461(5) Uani d D 1 . . O
    O8 0.3438(3) 0.5443(2) 0.89276(18) 0.0533(5) Uani d D 1 . . O
    C1 0.6715(3) 0.0430(2) 0.5126(2) 0.0320(5) Uani d . 1 . . C
    H1 0.5749 0.0911 0.4694 0.038 Uiso calc R 1 . . H
    C2 0.7795(3) -0.0872(3) 0.4882(2) 0.0381(6) Uani d . 1 . . C
    H2 0.7538 -0.1248 0.4301 0.046 Uiso calc R 1 . . H
    C3 0.9226(3) -0.1589(3) 0.5499(2) 0.0384(6) Uani d . 1 . . C
    H3 0.9952 -0.2456 0.5342 0.046 Uiso calc R 1 . . H
    C4 0.9594(3) -0.1007(2) 0.6372(2) 0.0335(5) Uani d . 1 . . C
    C5 1.1070(3) -0.1645(3) 0.7065(3) 0.0430(7) Uani d . 1 . . C
    H5 1.1839 -0.2519 0.6958 0.052 Uiso calc R 1 . . H
    C6 1.1370(3) -0.1010(3) 0.7866(3) 0.0439(7) Uani d . 1 . . C
    H6 1.2354 -0.1442 0.8286 0.053 Uiso calc R 1 . . H
    C7 1.0204(3) 0.0317(3) 0.8083(2) 0.0353(6) Uani d . 1 . . C
    C8 1.0425(3) 0.1031(3) 0.8913(2) 0.0407(6) Uani d . 1 . . C
    H8 1.1396 0.0662 0.9348 0.049 Uiso calc R 1 . . H
    C9 0.9198(4) 0.2276(3) 0.9077(2) 0.0397(6) Uani d . 1 . . C
    H9 0.9319 0.2747 0.9638 0.048 Uiso calc R 1 . . H
    C10 0.7771(3) 0.2836(3) 0.8403(2) 0.0346(5) Uani d . 1 . . C
    H10 0.6950 0.3684 0.8525 0.042 Uiso calc R 1 . . H
    C11 0.8441(3) 0.0296(2) 0.6565(2) 0.0277(5) Uani d . 1 . . C
    C12 0.8729(3) 0.0961(2) 0.7440(2) 0.0283(5) Uani d . 1 . . C
    C13 0.3056(3) 0.4427(2) 0.47330(19) 0.0254(5) Uani d . 1 . . C
    C14 0.2233(3) 0.4366(2) 0.3683(2) 0.0267(5) Uani d . 1 A . C
    C15 0.3140(3) 0.3455(2) 0.2937(2) 0.0278(5) Uani d . 1 . . C
    H15 0.4250 0.2874 0.3096 0.033 Uiso calc R 1 A . H
    C16 0.2398(3) 0.3405(3) 0.1951(2) 0.0303(5) Uani d . 1 A . C
    C17 0.0731(3) 0.4229(3) 0.1728(2) 0.0360(6) Uani d . 1 . . C
    H17 0.0228 0.4178 0.1077 0.043 Uiso calc R 1 A . H
    C18 -0.0179(3) 0.5129(3) 0.2483(2) 0.0368(6) Uani d . 1 A . C
    H18 -0.1307 0.5674 0.2347 0.044 Uiso calc R 1 . . H
    C19 0.0572(3) 0.5224(3) 0.3437(2) 0.0316(5) Uani d . 1 . . C
    H19 -0.0036 0.5866 0.3918 0.038 Uiso calc R 1 A . H
    H6A 0.383(3) 0.509(3) 0.6354(16) 0.050 Uiso d D 1 . . H
    H6B 0.411(3) 0.487(3) 0.7535(12) 0.050 Uiso d D 1 . . H
    H7A 0.458(3) 0.0949(11) 0.791(2) 0.050 Uiso d D 1 . . H
    H7B 0.369(4) 0.209(2) 0.8436(15) 0.050 Uiso d D 1 . . H
    H8A 0.376(4) 0.4665(17) 0.938(2) 0.050 Uiso d D 1 . . H
    H8B 0.401(3) 0.590(2) 0.905(3) 0.050 Uiso d D 1 . . H
_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 O1 . 1.9427(16) yes
    Cu1 O6 . 1.9518(17) yes
    Cu1 O7 . 2.3141(19) yes
    Cu1 N1 . 2.0090(19) yes
    Cu1 N2 . 2.0150(19) yes
    S1 O3' . 1.33(2) ?
    S1 O4 . 1.404(5) ?
    S1 O5' . 1.407(15) ?
    S1 O5 . 1.471(4) ?
    S1 O3 . 1.481(5) ?
    S1 O4' . 1.544(19) ?
    S1 C16 . 1.771(2) ?
    N1 C1 . 1.326(3) ?
    N1 C11 . 1.355(3) ?
    N2 C10 . 1.332(3) ?
    N2 C12 . 1.352(3) ?
    O1 C13 . 1.270(3) ?
    O2 C13 . 1.248(3) ?
    O6 H6A . 0.841(10) ?
    O6 H6B . 0.845(10) ?
    O7 H7A . 0.845(10) ?
    O7 H7B . 0.842(10) ?
    O8 H8A . 0.848(10) ?
    O8 H8B . 0.85(3) ?
    C1 C2 . 1.397(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.363(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.402(4) ?
    C3 H3 . 0.9300 ?
    C4 C11 . 1.399(3) ?
    C4 C5 . 1.435(4) ?
    C5 C6 . 1.344(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.429(4) ?
    C6 H6 . 0.9300 ?
    C7 C12 . 1.401(3) ?
    C7 C8 . 1.404(4) ?
    C8 C9 . 1.368(4) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.389(4) ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.432(3) ?
    C13 C14 . 1.499(3) ?
    C14 C15 . 1.381(3) ?
    C14 C19 . 1.391(3) ?
    C15 C16 . 1.389(3) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.383(4) ?
    C17 C18 . 1.383(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.379(4) ?
    C18 H18 . 0.9300 ?
    C19 H19 . 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
    O1 Cu1 O6 . . 91.97(7) yes
    O1 Cu1 N1 . . 89.23(7) yes
    O6 Cu1 N1 . . 170.77(8) yes
    O1 Cu1 N2 . . 167.56(8) yes
    O6 Cu1 N2 . . 95.26(7) yes
    N1 Cu1 N2 . . 82.04(8) yes
    O1 Cu1 O7 . . 95.96(8) yes
    O6 Cu1 O7 . . 95.93(7) yes
    N1 Cu1 O7 . . 93.04(7) yes
    N2 Cu1 O7 . . 93.35(8) yes
    O3' S1 O4 . . 127.4(9) ?
    O3' S1 O5' . . 122.5(10) ?
    O4 S1 O5' . . 80.6(11) ?
    O3' S1 O5 . . 86.3(9) ?
    O4 S1 O5 . . 117.1(3) ?
    O4 S1 O3 . . 112.0(3) ?
    O5' S1 O3 . . 141.3(9) ?
    O5 S1 O3 . . 107.8(2) ?
    O3' S1 O4' . . 111.8(11) ?
    O5' S1 O4' . . 106.4(11) ?
    O5 S1 O4' . . 142.1(8) ?
    O3 S1 O4' . . 92.0(9) ?
    O3' S1 C16 . . 108.1(9) ?
    O4 S1 C16 . . 109.1(2) ?
    O5' S1 C16 . . 105.4(6) ?
    O5 S1 C16 . . 105.52(15) ?
    O3 S1 C16 . . 104.39(19) ?
    O4' S1 C16 . . 100.1(7) ?
    C1 N1 C11 . . 118.0(2) ?
    C1 N1 Cu1 . . 129.34(16) ?
    C11 N1 Cu1 . . 112.62(15) ?
    C10 N2 C12 . . 117.8(2) ?
    C10 N2 Cu1 . . 129.90(17) ?
    C12 N2 Cu1 . . 112.28(15) ?
    C13 O1 Cu1 . . 131.38(15) ?
    Cu1 O6 H6A . . 103(2) ?
    Cu1 O6 H6B . . 125(2) ?
    H6A O6 H6B . . 110.6(16) ?
    Cu1 O7 H7A . . 108(2) ?
    Cu1 O7 H7B . . 122(2) ?
    H7A O7 H7B . . 110.1(16) ?
    H8A O8 H8B . . 109.1(16) ?
    N1 C1 C2 . . 122.4(2) ?
    N1 C1 H1 . . 118.8 ?
    C2 C1 H1 . . 118.8 ?
    C3 C2 C1 . . 119.7(2) ?
    C3 C2 H2 . . 120.2 ?
    C1 C2 H2 . . 120.2 ?
    C2 C3 C4 . . 119.4(2) ?
    C2 C3 H3 . . 120.3 ?
    C4 C3 H3 . . 120.3 ?
    C11 C4 C3 . . 117.2(2) ?
    C11 C4 C5 . . 118.1(2) ?
    C3 C4 C5 . . 124.7(2) ?
    C6 C5 C4 . . 121.7(2) ?
    C6 C5 H5 . . 119.2 ?
    C4 C5 H5 . . 119.2 ?
    C5 C6 C7 . . 121.1(2) ?
    C5 C6 H6 . . 119.4 ?
    C7 C6 H6 . . 119.4 ?
    C12 C7 C8 . . 116.9(2) ?
    C12 C7 C6 . . 118.9(2) ?
    C8 C7 C6 . . 124.2(2) ?
    C9 C8 C7 . . 119.3(2) ?
    C9 C8 H8 . . 120.3 ?
    C7 C8 H8 . . 120.3 ?
    C8 C9 C10 . . 119.9(2) ?
    C8 C9 H9 . . 120.0 ?
    C10 C9 H9 . . 120.0 ?
    N2 C10 C9 . . 122.4(2) ?
    N2 C10 H10 . . 118.8 ?
    C9 C10 H10 . . 118.8 ?
    N1 C11 C4 . . 123.2(2) ?
    N1 C11 C12 . . 116.3(2) ?
    C4 C11 C12 . . 120.5(2) ?
    N2 C12 C7 . . 123.6(2) ?
    N2 C12 C11 . . 116.8(2) ?
    C7 C12 C11 . . 119.6(2) ?
    O2 C13 O1 . . 125.8(2) ?
    O2 C13 C14 . . 119.2(2) ?
    O1 C13 C14 . . 115.0(2) ?
    C15 C14 C19 . . 119.3(2) ?
    C15 C14 C13 . . 119.6(2) ?
    C19 C14 C13 . . 121.1(2) ?
    C14 C15 C16 . . 120.1(2) ?
    C14 C15 H15 . . 119.9 ?
    C16 C15 H15 . . 119.9 ?
    C17 C16 C15 . . 120.5(2) ?
    C17 C16 S1 . . 121.69(19) ?
    C15 C16 S1 . . 117.80(19) ?
    C16 C17 C18 . . 119.2(2) ?
    C16 C17 H17 . . 120.4 ?
    C18 C17 H17 . . 120.4 ?
    C19 C18 C17 . . 120.5(2) ?
    C19 C18 H18 . . 119.7 ?
    C17 C18 H18 . . 119.7 ?
    C18 C19 C14 . . 120.3(2) ?
    C18 C19 H19 . . 119.9 ?
    C14 C19 H19 . . 119.9 ?
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
    O1 Cu1 N1 C1 . . . . -9.0(2) ?
    N2 Cu1 N1 C1 . . . . 179.9(2) ?
    O7 Cu1 N1 C1 . . . . 86.9(2) ?
    O1 Cu1 N1 C11 . . . . 172.32(16) ?
    N2 Cu1 N1 C11 . . . . 1.21(15) ?
    O7 Cu1 N1 C11 . . . . -91.75(16) ?
    O1 Cu1 N2 C10 . . . . 133.7(3) ?
    O6 Cu1 N2 C10 . . . . 8.4(2) ?
    N1 Cu1 N2 C10 . . . . 179.6(2) ?
    O7 Cu1 N2 C10 . . . . -87.8(2) ?
    O1 Cu1 N2 C12 . . . . -46.1(4) ?
    O6 Cu1 N2 C12 . . . . -171.42(16) ?
    N1 Cu1 N2 C12 . . . . -0.31(15) ?
    O7 Cu1 N2 C12 . . . . 92.30(16) ?
    O6 Cu1 O1 C13 . . . . 5.1(2) ?
    N1 Cu1 O1 C13 . . . . -165.7(2) ?
    N2 Cu1 O1 C13 . . . . -120.4(3) ?
    O7 Cu1 O1 C13 . . . . 101.3(2) ?
    C11 N1 C1 C2 . . . . 0.8(4) ?
    Cu1 N1 C1 C2 . . . . -177.76(18) ?
    N1 C1 C2 C3 . . . . -0.6(4) ?
    C1 C2 C3 C4 . . . . 0.0(4) ?
    C2 C3 C4 C11 . . . . 0.4(4) ?
    C2 C3 C4 C5 . . . . -178.9(2) ?
    C11 C4 C5 C6 . . . . -1.2(4) ?
    C3 C4 C5 C6 . . . . 178.0(3) ?
    C4 C5 C6 C7 . . . . 1.7(4) ?
    C5 C6 C7 C12 . . . . -0.3(4) ?
    C5 C6 C7 C8 . . . . 179.2(3) ?
    C12 C7 C8 C9 . . . . 1.8(4) ?
    C6 C7 C8 C9 . . . . -177.8(2) ?
    C7 C8 C9 C10 . . . . -1.6(4) ?
    C12 N2 C10 C9 . . . . 1.3(4) ?
    Cu1 N2 C10 C9 . . . . -178.60(18) ?
    C8 C9 C10 N2 . . . . 0.0(4) ?
    C1 N1 C11 C4 . . . . -0.4(3) ?
    Cu1 N1 C11 C4 . . . . 178.44(18) ?
    C1 N1 C11 C12 . . . . 179.3(2) ?
    Cu1 N1 C11 C12 . . . . -1.9(3) ?
    C3 C4 C11 N1 . . . . -0.2(4) ?
    C5 C4 C11 N1 . . . . 179.1(2) ?
    C3 C4 C11 C12 . . . . -179.9(2) ?
    C5 C4 C11 C12 . . . . -0.5(3) ?
    C10 N2 C12 C7 . . . . -1.0(3) ?
    Cu1 N2 C12 C7 . . . . 178.87(18) ?
    C10 N2 C12 C11 . . . . 179.5(2) ?
    Cu1 N2 C12 C11 . . . . -0.6(3) ?
    C8 C7 C12 N2 . . . . -0.5(4) ?
    C6 C7 C12 N2 . . . . 179.1(2) ?
    C8 C7 C12 C11 . . . . 179.0(2) ?
    C6 C7 C12 C11 . . . . -1.5(3) ?
    N1 C11 C12 N2 . . . . 1.7(3) ?
    C4 C11 C12 N2 . . . . -178.6(2) ?
    N1 C11 C12 C7 . . . . -177.8(2) ?
    C4 C11 C12 C7 . . . . 1.9(3) ?
    Cu1 O1 C13 O2 . . . . -1.9(4) ?
    Cu1 O1 C13 C14 . . . . 178.00(15) ?
    O2 C13 C14 C15 . . . . 147.9(2) ?
    O1 C13 C14 C15 . . . . -32.0(3) ?
    O2 C13 C14 C19 . . . . -31.4(3) ?
    O1 C13 C14 C19 . . . . 148.7(2) ?
    C19 C14 C15 C16 . . . . 0.3(3) ?
    C13 C14 C15 C16 . . . . -179.0(2) ?
    C14 C15 C16 C17 . . . . -2.3(4) ?
    C14 C15 C16 S1 . . . . 175.53(18) ?
    O3' S1 C16 C17 . . . . 131.7(11) ?
    O4 S1 C16 C17 . . . . -10.6(4) ?
    O5' S1 C16 C17 . . . . -95.8(14) ?
    O5 S1 C16 C17 . . . . -137.2(3) ?
    O3 S1 C16 C17 . . . . 109.3(3) ?
    O4' S1 C16 C17 . . . . 14.6(10) ?
    O3' S1 C16 C15 . . . . -46.1(11) ?
    O4 S1 C16 C15 . . . . 171.7(4) ?
    O5' S1 C16 C15 . . . . 86.5(14) ?
    O5 S1 C16 C15 . . . . 45.0(3) ?
    O3 S1 C16 C15 . . . . -68.5(3) ?
    O4' S1 C16 C15 . . . . -163.2(10) ?
    C15 C16 C17 C18 . . . . 1.5(4) ?
    S1 C16 C17 C18 . . . . -176.2(2) ?
    C16 C17 C18 C19 . . . . 1.2(4) ?
    C17 C18 C19 C14 . . . . -3.2(4) ?
    C15 C14 C19 C18 . . . . 2.4(4) ?
    C13 C14 C19 C18 . . . . -178.3(2) ?
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
    O6 H6A O2 . 0.841(10) 1.766(11) 2.587(2) 165(3) yes
    O6 H6B O8 . 0.845(10) 1.811(11) 2.647(3) 170(3) yes
    O7 H7A O5 2_656 0.845(10) 1.867(12) 2.701(3) 169(3) yes
    O7 H7A O5' 2_656 0.845(10) 2.10(3) 2.904(19) 158(3) yes
    O7 H7B O4' 1_556 0.842(10) 2.04(2) 2.877(19) 173(3) yes
    O7 H7B O4 1_556 0.842(10) 2.111(15) 2.929(6) 163(3) yes
    O8 H8A O3 1_556 0.848(10) 1.940(13) 2.778(6) 169(3) yes
    O8 H8A O4' 1_556 0.848(10) 2.41(3) 3.04(3) 132(2) yes
    O8 H8A O3' 1_556 0.848(10) 2.49(3) 3.33(3) 170(2) yes
    O8 H8B O3 2_666 0.85(3) 1.978(13) 2.817(6) 171(3) yes
    O8 H8B O3' 2_666 0.85(3) 2.12(3) 2.95(2) 166(3) yes
data_global
_journal_date_recd_electronic     2005-09-27
_journal_date_accepted     2005-09-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     11
_journal_page_first     m2184
_journal_page_last     m2186
_journal_paper_category     EM
_journal_coeditor_code     NG6211
_publ_contact_author_name     'Dr Long-Guan Zhu'
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027
 People's Republic of China
;
_publ_contact_author_email     chezlg@zju.edu.cn
_publ_contact_author_fax     '86-571-87951895'
_publ_contact_author_phone     '86-571-87963867'
_publ_section_title
;
Diaqua(1,10-phenanthroline)(3-sulfonatobenzoato)copper(II) monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Cai, Lei'
;
Department of Polymer Science and Engineering
Zhejiang University
Hangzhou 310027
People's Republic of China
;
    'Zhu, Long-Guan'
;
Department of Chemistry
Zhejiang University
Hangzhou 310027
People's Republic of China
;
