Poly[bis(μ-4-benzoyl-1-isonicotinoylthiosemicarbazide-κ^2^<i>N</i>:<i>S</i>)dichloridocadmium(II)]
Wang, Yu-Bo; Pan, Tong-Hen; Liang, Qian; Liu, Dong-Sheng; Huang, Chang-Cang; Acta Crystallographica Section C 66 (2010) m127–m129; doi:10.1107/S0108270110011455

data_2017647
_publ_section_title
;
 Poly[bis(\m-4-benzoyl-1-isonicotinoylthiosemicarbazide-\k^2^<i>N</i>:<i>S</i>)dichloridocadmium(II)]
;
_journal_coeditor_code           FN3054
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m127
_journal_page_last               m129
_journal_paper_doi               10.1107/S0108270110011455
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C14 H12 N4 O2 S)2]'
_chemical_formula_moiety         'C28 H24 Cd Cl2 N8 O4 S2'
_chemical_formula_sum            'C28 H24 Cd Cl2 N8 O4 S2'
_chemical_formula_weight         783.97
_chemical_name_systematic
;
Poly[bis(\m-4-benzoyl-1-isonicotinoylthiosemicarbazide-
\k^2^<i>N</i>:<i>S</i>)dichloridocadmium(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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.272(5)
_cell_length_b                   8.8773(18)
_cell_length_c                   14.453(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3043.4(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12400
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0113P)^2^+5.5854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3349
_reflns_number_total             3494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3054.cif
_cod_data_source_block           I
_cod_original_cell_volume        3043.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017647
_cod_database_fobs_code          2017647