Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(thiocyanato-κ<i>N</i>)copper(II) perchlorate
Li, Qian; Zhang, Dong; Chen, Chun-Ling; Yan, Lin; Acta Crystallographica Section E 65 (2009) m1061–; doi:10.1107/S1600536809031067

data_2222961
_publ_section_title
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(thiocyanato-\k<i>N</i>)copper(II)
 perchlorate
;
_journal_coeditor_code           AT2856
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1061
_journal_paper_doi               10.1107/S1600536809031067
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (N C S) (C10 H8 N2)2] Cl O4'
_chemical_formula_moiety         'C21 H16 Cu N5 S +, Cl O4 -'
_chemical_formula_sum            'C21 H16 Cl Cu N5 O4 S'
_chemical_formula_weight         533.46
_chemical_name_systematic
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(thiocyanato-\k<i>N</i>)copper(II)
perchlorate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.306(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.151(2)
_cell_length_b                   8.9518(13)
_cell_length_c                   19.0409(17)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.48
_cell_volume                     2229.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10831
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2370
_reflns_number_total             3917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2856.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222961
_cod_database_fobs_code          2222961