[6-(4-Bromophenyl)-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>'](tricyclohexylphosphine-κ<i>P</i>)copper(I) tetrafluoridoborate
Peng, Xi-Long; Acta Crystallographica Section E 66 (2010) m219–; doi:10.1107/S1600536810002965

data_2225005
_publ_section_title
;[6-(4-Bromophenyl)-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>'](tricyclohexylphosphine-\k<i>P</i>)copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           HG2631
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m219
_journal_paper_doi               10.1107/S1600536810002965
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C16 H11 Br N2) (C18 H33 P)] B F4'
_chemical_formula_sum            'C34 H44 B Br Cu F4 N2 P'
_chemical_formula_weight         741.94
_chemical_name_systematic
;
[6-(4-Bromophenyl)-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>'](tricyclohexylphosphine-\k<i>P</i>)copper(I)
tetrafluoridoborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8950(8)
_cell_length_b                   20.2114(17)
_cell_length_c                   17.3317(14)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.2
_cell_volume                     3461.4(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+1.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                4532
_reflns_number_total             8150
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2631.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225005
_cod_database_fobs_code          2225005