<i>catena</i>-Poly[[diaquacadmium(II)]-μ-4,4'-sulfonyldibenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^]
Jiao, Chang-mei; Acta Crystallographica Section E 66 (2010) m1405–; doi:10.1107/S1600536810039711

data_2227297
_publ_section_title
;
 <i>catena</i>-Poly[[diaquacadmium(II)]-\m-4,4'-sulfonyldibenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^]
;
_journal_coeditor_code           BX2311
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1405
_journal_paper_doi               10.1107/S1600536810039711
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C14 H8 O6 S) (H2 O)2]'
_chemical_formula_moiety         'C14 H12 Cd O8 S'
_chemical_formula_sum            'C14 H12 Cd O8 S'
_chemical_formula_weight         452.72
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacadmium(II)]-\m-4,4'-sulfonyldibenzoato-
\k^2^<i>O</i>^1^:<i>O</i>^1'^]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 116.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.293(3)
_cell_length_b                   5.2742(12)
_cell_length_c                   12.156(3)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.193
_cell_measurement_theta_min      2.219
_cell_volume                     765.1(3)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3574
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.004
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1325
_reflns_number_total             1364
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2311.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2227297
_cod_database_fobs_code          2227297