Bis[2-(benzimidazol-2-ylsulfanyl)acetato]bis(2,2'-bipyridine)cadmium(II)
Cheng, Lin; Sun, Yan-Yan; Wang, Jian-Quan; Zhang, Ya-Wen; Acta Crystallographica Section E 65 (2009) m1356–; doi:10.1107/S1600536809039592

data_2224095
_publ_section_title
;
 Bis[2-(benzimidazol-2-ylsulfanyl)acetato]bis(2,2'-bipyridine)cadmium(II)
;
_journal_coeditor_code           ZL2228
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1356
_journal_paper_doi               10.1107/S1600536809039592
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C9 H7 N2 O2 S)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C38 H30 Cd N8 O4 S2'
_chemical_formula_sum            'C38 H30 Cd N8 O4 S2'
_chemical_formula_weight         839.25
_chemical_name_systematic
;
Bis[2-(benzimidazol-2-ylsulfanyl)acetato]bis(2,2'-bipyridine)cadmium(II)
;
_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                 120.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.733(2)
_cell_length_b                   9.3043(8)
_cell_length_c                   16.4220(14)
_cell_measurement_reflns_used    783
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.43
_cell_volume                     3528.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9308
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.8577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0305P)^2^+1.2632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                2946
_reflns_number_total             3460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2228.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224095
_cod_database_fobs_code          2224095