A one-dimensional cadmium metal‒organic chain based on a [Cd~4~(COO)~4~] secondary building unit and a flexible dicarboxylic acid ligand
Deng, Yong-Kai; Yan, Zhi-Hao; Sun, Di; Acta Crystallographica Section C 69 (2013) 1147–1151; doi:10.1107/S0108270113025699

data_2019183
_publ_section_title
;
 A one-dimensional cadmium metal--organic chain based on a [Cd~4~(COO)~4~]
 secondary building unit and a flexible dicarboxylic acid ligand
;
_journal_coeditor_code           KY3038
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1147
_journal_page_last               1151
_journal_paper_doi               10.1107/S0108270113025699
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd2 (C22 H16 O4 S2)2 (H2 O)]'
_chemical_formula_moiety         'C44 H34 Cd2 O9 S4'
_chemical_formula_sum            'C44 H34 Cd2 O9 S4'
_chemical_formula_weight         1059.75
_chemical_name_systematic
<i>catena</i>-poly[aquabis(\m~3~-2,2'-{[1,2-phenylenebis(methylene)]bis(sulfanediyl)}dibenzoato)dicadmium(II)]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.778(5)
_cell_angle_beta                 80.258(5)
_cell_angle_gamma                68.709(4)
_cell_formula_units_Z            2
_cell_length_a                   12.472(4)
_cell_length_b                   12.760(4)
_cell_length_c                   14.192(4)
_cell_measurement_reflns_used    3006
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.48
_cell_volume                     2039.4(11)
_computing_cell_refinement       'APEX2 (Bruker,2005)'
_computing_data_collection       'APEX2 (Bruker,2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10613
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.8283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.634
_refine_diff_density_min         -1.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                5171
_reflns_number_total             7826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3038.cif
_cod_data_source_block           I
_cod_database_code               2019183