<i>catena</i>-Poly[[bis[2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)pyrazine]cadmium(II)]-di-μ-thiocyanato-κ^2^<i>S</i>:<i>N</i>;κ^2^<i>N</i>:<i>S</i>]
Li, Hong; Xie, Long Miao; Acta Crystallographica Section E 65 (2009) m935–; doi:10.1107/S1600536809027135

data_2222587
_publ_section_title
<i>catena</i>-Poly[[bis[2-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^4^)pyrazine]cadmium(II)]-di-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>;\k^2^<i>N</i>:<i>S</i>]
_journal_coeditor_code           BT2992
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m935
_journal_paper_doi               10.1107/S1600536809027135
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (N C 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
;
<i>catena</i>-Poly[[bis[2-(1<i>H</i>-1,2,4-triazol-1-yl-
\k<i>N</i>^4^)pyrazine]cadmium(II)]-di-\m-thiocyanato-
\k^2^<i>S</i>:<i>N</i>;\k^2^<i>N</i>:<i>S</i>]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.818(4)
_cell_length_b                   7.4077(10)
_cell_length_c                   11.0276(15)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2735
_cell_measurement_theta_min      2.882
_cell_volume                     1929.1(5)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5381
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7701
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.469
_refine_ls_extinction_coef       0.0082(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.3229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2005
_reflns_number_total             2085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2992.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222587
_cod_database_fobs_code          2222587