Bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]dithiocyanato-κ<i>N</i>,κ<i>S</i>-cadmium(II)
Cai, Hua; Guo, Ying; Li, Jian-Gang; Acta Crystallographica Section E 66 (2010) m1205–; doi:10.1107/S1600536810034604

data_2228069
_publ_section_title
;
 Bis[2-(1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]dithiocyanato-\k<i>N</i>,\k<i>S</i>-cadmium(II)
;
_journal_coeditor_code           WM2396
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1205
_journal_paper_doi               10.1107/S1600536810034604
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (N C S)2 (C8 H7 N3)2]'
_chemical_formula_moiety         'C18 H14 Cd N8 S2'
_chemical_formula_sum            'C18 H14 Cd N8 S2'
_chemical_formula_weight         518.89
_chemical_name_systematic
;
Bis[2-(1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]dithiocyanato-
\k<i>N</i>,\k<i>S</i>-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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.290(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4612(19)
_cell_length_b                   9.6043(12)
_cell_length_c                   14.9089(19)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.53
_cell_volume                     2043.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10166
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0226P)^2^+0.5639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3119
_reflns_number_total             3602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2396.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228069
_cod_database_fobs_code          2228069