(Triphenylphosphine-κ<i>P</i>)[1,1,1-tris(diphenylphosphinomethyl)ethane-κ^3^<i>P</i>,<i>P</i>',<i>P</i>'']copper(I) tetrafluoridoborate
Yin, Qi; Gan, Xin; Acta Crystallographica Section E 66 (2010) m369–; doi:10.1107/S1600536810007312

data_2225428
_publ_section_title
;
 (Triphenylphosphine-\k<i>P</i>)[1,1,1-tris(diphenylphosphinomethyl)ethane-\k^3^<i>P</i>,<i>P</i>',<i>P</i>'']copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           BH2273
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m369
_journal_paper_doi               10.1107/S1600536810007312
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C18 H15 P) (C41 H39 P3)] B F4'
_chemical_formula_moiety         'C59 H54 Cu P4 +, B F4 -'
_chemical_formula_sum            'C59 H54 B Cu F4 P4'
_chemical_formula_weight         1037.25
_chemical_name_systematic
;
(Triphenylphosphine-\k<i>P</i>)[1,1,1-tris(diphenylphosphinomethyl)ethane-
\k^3^<i>P</i>,<i>P</i>',<i>P</i>'']copper(I) tetrafluoridoborate
;
_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                 91.338(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.470(4)
_cell_length_b                   14.356(4)
_cell_length_c                   26.240(7)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.84
_cell_volume                     5073(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w 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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29232
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.696190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0633P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                5826
_reflns_number_total             10469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2273.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225428
_cod_database_fobs_code          2225428