<i>catena</i>-Poly[[[<i>cis</i>-diaqua(2,2'-bipyridine)cadmium(II)]-μ-3-sulfonatobenzoato] monohydrate]
Miao, Xiao-He; Zhu, Long-Guan; Acta Crystallographica Section E 62 (2006) m548–m550; doi:10.1107/S1600536806005265

data_2208360
_publ_section_title
;<i>catena</i>-Poly[[[<i>cis</i>-diaqua(2,2'-bipyridine)cadmium(II)]-\m-3-sulfonatobenzoato]
 monohydrate]
;
_journal_coeditor_code           IS2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m548
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536806005265
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C7 H4 O5 S) (C10 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C17 H16 Cd N2 O7 S, H2 O'
_chemical_formula_sum            'C17 H18 Cd N2 O8 S'
_chemical_formula_weight         522.79
_chemical_name_systematic
;
catena-Poly[[[cis-diaqua(2,2'-bipyridine)cadmium(II)]-\m-3-sulfonatobenzoato]
monohydrate]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.914(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0131(16)
_cell_length_b                   29.833(6)
_cell_length_c                   8.4860(17)
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      2.73
_cell_volume                     1895.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6663
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.899
_refine_ls_abs_structure_details 'Flack (1983), 1606 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.131
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                2603
_reflns_number_total             3294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2208360