<i>catena</i>-Poly[(diaquacadmium)-μ-4,4'-[sulfonylbis(1,4-phenyleneoxy)]diacetato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
Ma, Zhan-Ling; Acta Crystallographica Section E 68 (2012) m267–; doi:10.1107/S160053681200445X

data_2233823
_publ_section_title
;
 <i>catena</i>-Poly[(diaquacadmium)-\m-4,4'-[sulfonylbis(1,4-phenyleneoxy)]diacetato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
;
_journal_coeditor_code           HB6572
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_paper_doi               10.1107/S160053681200445X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C16 H12 O8 S) (H2 O)2]'
_chemical_formula_moiety         'C16 H16 Cd O10 S'
_chemical_formula_sum            'C16 H16 Cd O10 S'
_chemical_formula_weight         512.75
_chemical_name_systematic
;
<i>catena</i>-Poly[(diaquacadmium)-
\m-4,4'-[sulfonylbis(1,4-phenyleneoxy)]diacetato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.6920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9274(11)
_cell_length_b                   5.3995(5)
_cell_length_c                   14.8194(14)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.96
_cell_volume                     886.81(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2364
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_correction_T_min  0.8169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details 'Flack (1983), 361 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0235P)^2^+0.0192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                1220
_reflns_number_total             1240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6572.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2233823
_cod_database_fobs_code          2233823