<i>catena</i>-Poly[[bis[5-(4-pyridyl-κ<i>N</i>)-2-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole]cadmium(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Ye, E; Wu, Ben-Lai; Niu, Yun-Yin; Zhang, Hong-Yun; Hou, Hong-Wei; Acta Crystallographica Section C 63 (2007) m484–m486; doi:10.1107/S0108270107046288

data_2016228
_publ_section_title
<i>catena</i>-Poly[[bis[5-(4-pyridyl-\k<i>N</i>)-2-(2-pyridylmethylsulfanyl)-1,3,4-oxadiazole]cadmium(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_journal_coeditor_code           BG3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m484
_journal_page_last               m486
_journal_paper_doi               10.1107/S0108270107046288
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (N C S)2 (C13 H10 N4 O S)2]'
_chemical_formula_moiety         'C28 H20 Cd N10 O2 S4'
_chemical_formula_sum            'C28 H20 Cd N10 O2 S4'
_chemical_formula_weight         769.18
_chemical_name_systematic
;
catena-Poly[[bis[5-(4-pyridyl-\kN)-2-(2-pyridylmethylsulfanyl)-1,3,4-\
oxadiazole]cadmium(II)]-di\m-thiocyanato-\k^2^N:S;\k^2^S:N]
;
_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           SHELXL-97
_cell_angle_alpha                104.686(4)
_cell_angle_beta                 93.920(5)
_cell_angle_gamma                105.202(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8868(13)
_cell_length_b                   11.1060(18)
_cell_length_c                   19.050(4)
_cell_measurement_reflns_used    1434
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.53
_cell_volume                     1541.3(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11469
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0215P)^2^+0.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4955
_reflns_number_total             5756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1541.2(5)
_cod_database_code               2016228
_cod_database_fobs_code          2016228