Bis{<i>N</i>,<i>N</i>-bis[(diphenylphosphanyl)methyl]aniline-κ^2^<i>P</i>,<i>P</i>'}copper(I) tetrafluoridoborate
Shang, Jing; Huang, Li-Li; Huang, Ting-Hong; Ma, Kai; Ni, Qing-Ling; Acta Crystallographica Section E 67 (2011) m96–; doi:10.1107/S160053681005186X

data_2228865
_publ_section_title
;
 Bis{<i>N</i>,<i>N</i>-bis[(diphenylphosphanyl)methyl]aniline-\k^2^<i>P</i>,<i>P</i>'}copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           RZ2534
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m96
_journal_paper_doi               10.1107/S160053681005186X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C32 H29 N1 P2)2] B F4'
_chemical_formula_moiety         'C64 H58 Cu N2 P4 +, B F4 -'
_chemical_formula_sum            'C64 H58 B Cu F4 N2 P4'
_chemical_formula_weight         1129.35
_chemical_name_systematic
;
Bis{<i>N</i>,<i>N</i>-bis[(diphenylphosphanyl)methyl]aniline-
\k^2^<i>P</i>,<i>P</i>'}copper(I) tetrafluoridoborate
;
_space_group_IT_number           2
_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                79.601(3)
_cell_angle_beta                 78.593(3)
_cell_angle_gamma                76.110(3)
_cell_formula_units_Z            2
_cell_length_a                   11.004(2)
_cell_length_b                   12.642(3)
_cell_length_c                   21.725(4)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.25
_cell_volume                     2847.7(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0588
_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^)+(0.1140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                6522
_reflns_number_total             9918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2534.cif
_cod_data_source_block           I
_cod_database_code               2228865
_cod_database_fobs_code          2228865