Experimental evaluation of the electron donor ability of a gold phosphine fragment in a gold carbene complex
Rachel E. M. Brooner; Ross A. Widenhoefer; Chem.Commun. 50 (2014) 2420–; doi:10.1039/c3cc48869a

data_7112031
_publ_section_title
;
 Experimental evaluation of the electron donor ability of a gold phosphine
 fragment in a gold carbene complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              2420
_journal_paper_doi               10.1039/c3cc48869a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C25 H35 Au F6 O P Sb'
_chemical_formula_weight         815.22
_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
_audit_update_record
;
2013-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.292(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.132(5)
_cell_length_b                   9.596(4)
_cell_length_c                   23.868(7)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.37
_cell_volume                     2778.0(18)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            101264
_diffrn_reflns_theta_full        35.56
_diffrn_reflns_theta_max         36.99
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    6.362
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.3430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.867
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         13422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                9293
_reflns_number_total             13422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48869a.txt
_cod_data_source_block           x12140
_cod_original_cell_volume        2777.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7112031