Orange and Yellow Crystals of Copper(I) Complexes Bearing 8-(Diphenylphosphino)quinoline: A Pair of Distortion Isomers of an Intrinsic Tetrahedral Complex
Takayoshi Suzuki; Hiroshi Yamaguchi; Akira Hashimoto; Koichi Nozaki; Mototsugu Doi; Naoya Inazumi; Noriaki Ikeda; Satoshi Kawata; Masaaki Kojima; Hideo D. Takagi; Inorganic Chemistry 50 (2011) 3981–3987; doi:10.1021/ic1024636

data_4324949
_publ_section_title
;
 Orange and Yellow Crystals of Copper(I) Complexes Bearing
 8-(Diphenylphosphino)quinoline: A Pair of Distortion Isomers of an
 Intrinsic Tetrahedral Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3981
_journal_page_last               3987
_journal_paper_doi               10.1021/ic1024636
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C42 H32 Cu N2 P2 1+, B F4 1-'
_chemical_formula_sum            'C42 H32 B Cu F4 N2 P2'
_chemical_formula_weight         776.99
_chemical_name_systematic
; 
Bis(8-diphenylphosphinoquinoline)copper(I) tetrafluoroborate 
;
_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                88.9810(10)
_cell_angle_beta                 80.862(2)
_cell_angle_gamma                79.7610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6882(5)
_cell_length_b                   12.2070(6)
_cell_length_c                   17.3712(9)
_cell_measurement_reflns_used    11124
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1789.88(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_molecular_graphics    'ortep3 for win'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17706
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_correction_T_min  0.7522
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0389
_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^)+(0.1141P)^2^+0.3798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                7159
_reflns_number_total             8156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic1024636_si_002_2.cif
_cod_data_source_block           2O
_cod_original_cell_volume        1789.87(16)
_cod_database_code               4324949