<i>catena</i>-Poly[[diaqua[(4-tolylsulfanyl)acetato-κ<i>O</i>]cadmium(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']
Cai, Wen-Xuan; Zheng, Xiao-Yong; Geng, Xiao-Hong; Feng, Yun-Long; Acta Crystallographica Section E 64 (2008) m1137–; doi:10.1107/S1600536808024720

data_2219212
_publ_section_title
<i>catena</i>-Poly[[diaqua[(4-tolylsulfanyl)acetato-\k<i>O</i>]cadmium(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           AT2595
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1137
_journal_paper_doi               10.1107/S1600536808024720
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C9 H9 O2 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C28 H30 Cd N2 O6 S2'
_chemical_formula_sum            'C28 H30 Cd N2 O6 S2'
_chemical_formula_weight         667.09
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaqua[(4-tolylsulfanyl)acetato-\k<i>O</i>]cadmium(II)]-
\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.659(4)
_cell_length_b                   11.590(2)
_cell_length_c                   11.137(2)
_cell_measurement_reflns_used    7745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.67
_cell_volume                     2789.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12185
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  .85
_exptl_absorpt_correction_T_min  .68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .17
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+5.8321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2937
_reflns_number_total             3154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2595.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2219212
_cod_database_fobs_code          2219212