(3,3'-Diamino-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)copper(II)
Zhang, Shi-Guo; Chen, Ju-Na; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m1945–m1945; doi:10.1107/S1600536807029030

data_2214093
_publ_section_title
(3,3'-Diamino-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)copper(II)
_journal_coeditor_code           BT2392
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1945
_journal_page_last               m1945
_journal_paper_doi               10.1107/S1600536807029030
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S)2 (C10 H10 N4)]'
_chemical_formula_moiety         'C12 H10 Cu N6 S2'
_chemical_formula_sum            'C12 H10 Cu N6 S2'
_chemical_formula_weight         365.92
_chemical_name_systematic
;
(3,3'-Diamino-2,2'-bipyridine-\k^2^N,N')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                 90.738(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8127(18)
_cell_length_b                   14.991(3)
_cell_length_c                   10.627(2)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.289
_cell_measurement_theta_min      2.681
_cell_volume                     1403.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_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'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3905
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.6062
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0466P)^2^+1.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                1285
_reflns_number_total             1450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2392.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214093
_cod_database_fobs_code          2214093