Mononuclear gold(I) complex of a chiral tetra(tertiary phosphine). Crystal and molecular structure of [T-4-(RP*,RP*)]-(±)-1,2-bis[(2-diphenylphosphinophenyl)methylphosphino]benzene-P,P',P″,P‴gold(I) hexafluorophosphate
Chatterjee, Swarup; Moore, Felicity K. E.; Salem, Geoffrey; Waring, Paul; Willis, Anthony C.; Journal of the Chemical Society, Dalton Transactions  (2000) 4487–; doi:10.1039/b007363f

data_7010249
_publ_section_title
;
 Mononuclear gold(I) complex of a chiral tetra(tertiary phosphine).
 Crystal and molecular structure of
 [T-4-(RP*,RP*)]-(+-)-1,2-bis[(2-diphenylphosphinophenyl)methylphosphino]benzene-P,P',P&#x2033;,P&#x2034;gold(I)
 hexafluorophosphate
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4487
_journal_paper_doi               10.1039/b007363f
_journal_year                    2000
_chemical_formula_moiety         'C44 H38 Au P4 +, F6 P -, C H2 Cl2 '
_chemical_formula_sum            'C45 H40 Au Cl2 F6 P5'
_chemical_formula_weight         1117.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2000-05-22
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2000-05-22 - Report on C45 H40 Au Cl2 F6 P5
             by Anthony C. Willis
             for Swarup Chattergee and Geoffrey Salem
2000-05-22 - passes checkcif tests with minor warnings
             (H atoms corresponding to minor orientation of disordered
              solvent are not included).
;
_cell_angle_alpha                86.957(2)
_cell_angle_beta                 76.013(2)
_cell_angle_gamma                87.492(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7019(3)
_cell_length_b                   14.5445(4)
_cell_length_c                   16.3041(4)
_cell_measurement_reflns_used    55722
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2228.16(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      200.0
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans with CCD'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.09157
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48690
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.670
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.818
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0336
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0478
_refine_ls_wR_factor_ref         0.0392
_reflns_number_gt                7069
_reflns_number_total             10205
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b007363f.txt
_cod_data_source_block           sxc7_Au/phosphine
_cod_original_cell_volume        2228.2(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C45 H40 Au Cl2 F6 P5 '
_cod_database_code               7010249