Tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(tetrafluoridoborate)
Chamayou, Anne-Christine; Biswas, Chaitali; Janiak, Christoph; Ghosh, Ashutosh; Acta Crystallographica Section E 63 (2007) m1936–m1937; doi:10.1107/S1600536807028863

data_2214282
_publ_section_title
;
 Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           IS2177
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1936
_journal_page_last               m1937
_journal_paper_doi               10.1107/S1600536807028863
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H8 N2)3] (B F4)2'
_chemical_formula_moiety         'C30 H24 Cu N6 2+, 2(B F4 -)'
_chemical_formula_sum            'C30 H24 B2 Cu F8 N6'
_chemical_formula_weight         705.72
_chemical_name_systematic
;
Tris(2,2'-bipyridine-\k^2^N,N')copper(II)
bis(tetrafluoridoborate)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.1180(10)
_cell_angle_beta                 90.7500(10)
_cell_angle_gamma                98.0910(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8633(2)
_cell_length_b                   10.7810(2)
_cell_length_c                   18.3211(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      57.898
_cell_measurement_theta_min      4.875
_cell_volume                     1507.54(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35533
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0432P)^2^+0.2354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                4809
_reflns_number_total             6145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2177.cif
_cod_data_source_block           I
_cod_database_code               2214282
_cod_database_fobs_code          2214282