Tetrakis(pyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)copper(II)
Zhong, H.; Zeng, X.-R.; Yang, X.-M.; Luo, Q.-Y.; Acta Crystallographica Section E 63 (2007) m1445–; doi:10.1107/S160053680701879X

data_2213409
_publ_section_title
;
 Tetrakis(pyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           HK2232
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1445
_journal_paper_doi               10.1107/S160053680701879X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S)2 (C5 H5 N)4]'
_chemical_formula_moiety         'C22 H20 Cu N6 S2'
_chemical_formula_sum            'C22 H20 Cu N6 S2'
_chemical_formula_weight         496.10
_chemical_name_systematic
;
Tetrakis(pyridine-\kN)bis(thiocyanato-\kN)copper(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.517(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.890(4)
_cell_length_b                   14.737(5)
_cell_length_c                   14.692(4)
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.762
_cell_measurement_theta_min      2.301
_cell_volume                     2357.8(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7961
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.385
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0437P)^2^+1.9905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                1680
_reflns_number_total             2465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2232.cif
_cod_data_source_block           I
_cod_original_cell_volume        2357.9(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213409
_cod_database_fobs_code          2213409