Poly[di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-bis[2-(1<i>H</i>-1,2,3-triazol-1-yl-κ<i>N</i>^3^)pyrazine]cadmium(II)]
Liu, Cheng Qi; Xie, Long Miao; Zhao, Ming Gen; Acta Crystallographica Section E 65 (2009) m1211–; doi:10.1107/S1600536809036332

data_2223311
_publ_section_title
Poly[di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>-bis[2-(1<i>H</i>-1,2,3-triazol-1-yl-\k<i>N</i>^3^)pyrazine]cadmium(II)]
_journal_coeditor_code           BV2122
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1211
_journal_paper_doi               10.1107/S1600536809036332
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C N S)2 (C6 H5 N5)2]'
_chemical_formula_moiety         'C14 H10 Cd N12 S2 '
_chemical_formula_sum            'C14 H10 Cd N12 S2'
_chemical_formula_weight         522.86
_chemical_name_systematic
;
Poly[bis-\m~1,3~-thiocyanato-bis[2-(1<i>H</i>-1,2,3-triazol-1-yl-
\k<i>N</i>)pyrazine]cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5038(15)
_cell_length_b                   10.7240(13)
_cell_length_c                   7.3196(9)
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9485
_cell_measurement_theta_min      2.548
_cell_volume                     941.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5139
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.7280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0289P)^2^+0.6077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                1735
_reflns_number_total             1923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223311
_cod_database_fobs_code          2223311