A two-dimensional Cd^II^ coordination polymer with 2,2'-(disulfanediyl)dibenzoate and 1,10-phenanthroline ligands
Jin, Yu-Xiu; Yang, Fang; Yuan, Li-Min; Yan, Chao-Guo; Liu, Wen-Long; Acta Crystallographica Section C 70 (2014) 517–521; doi:10.1107/S2053229614009036

data_2019527
_publ_section_title
;
 A two-dimensional Cd^II^ coordination polymer with
 2,2'-(disulfanediyl)dibenzoate and 1,10-phenanthroline ligands
;
_journal_coeditor_code           BG3177
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               521
_journal_paper_doi               10.1107/S2053229614009036
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C14 H8 O4 S2) (C12 H8 N2)]'
_chemical_formula_moiety         'C26 H16 Cd N2 O4 S2'
_chemical_formula_sum            'C26 H16 Cd N2 O4 S2'
_chemical_formula_weight         596.93
_chemical_name_systematic
Poly[[\m~3~-2,2'-(disulfanediyl)dibenzoato-\k^5^<i>O</i>,<i>O</i>':<i>O</i>:<i>O</i>'',<i>O</i>'''](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 116.011(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2769(18)
_cell_length_b                   12.4664(18)
_cell_length_c                   16.5885(17)
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.568
_cell_measurement_theta_min      2.394
_cell_volume                     2281.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19431
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3438
_reflns_number_total             5170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3177sup1.cf
_cod_data_source_block           I
_cod_database_code               2019527
_cod_database_fobs_code          2019527
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.749
_shelx_hkl_checksum              81680
_shelx_res_checksum              36759
_shelxl_version_number           .2013