Tetrakis(pyridine-κ<i>N</i>)bis(tetrafluoridoborato-κ<i>F</i>)copper(II)
De Silva, Nirosha; Pannu, Ajay Pal Singh; Plieger, Paul G.; Acta Crystallographica Section E 69 (2013) m450–m451; doi:10.1107/S1600536813018643

data_2238427
_publ_section_title
;
 Tetrakis(pyridine-\k<i>N</i>)bis(tetrafluoridoborato-\k<i>F</i>)copper(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m450
_journal_page_last               m451
_journal_paper_doi               10.1107/S1600536813018643
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (B1 F4)2 (C5 H5 N1)4]'
_chemical_formula_moiety         'C20 H20 B2 Cu F8 N4'
_chemical_formula_sum            'C20 H20 B2 Cu F8 N4'
_chemical_formula_weight         553.56
_chemical_name_systematic
;
Tetrakis(pyridine-\k<i>N</i>)bis(tetrafluoridoborato-\k<i>F</i>)copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.162(3)
_cell_length_b                   13.831(5)
_cell_length_c                   16.350(4)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71.4
_cell_measurement_theta_min      7
_cell_volume                     2298.0(12)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Spider X-ray'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17937
_diffrn_reflns_theta_full        71.83
_diffrn_reflns_theta_max         71.83
_diffrn_reflns_theta_min         6.95
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear-SM Expert</i>; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.6
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.678
_refine_ls_abs_structure_details 'Flack (1983), 1868 Friedel pairs'
_refine_ls_abs_structure_Flack   0.22(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+2.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3186
_reflns_number_total             4378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5342.cif
_cod_data_source_block           I
_cod_database_code               2238427
_cod_database_fobs_code          2238427