Gold and Rhodium Transmetalation: Mechanistic Insights and Dual-Metal Reactivity
Shi, Yili; Blum, Suzanne A.; Organometallics 30 (2011) 1776–; doi:10.1021/om2001316

data_4064485
_publ_section_title
;
 Gold and Rhodium Transmetalation: Mechanistic Insights and Dual-Metal
 Reactivity
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1776
_journal_paper_doi               10.1021/om2001316
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C34 H34 Au F3 O4 P Rh S'
_chemical_formula_weight         926.52
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                62.0255(6)
_cell_angle_beta                 70.4309(6)
_cell_angle_gamma                86.1671(7)
_cell_formula_units_Z            2
_cell_length_a                   10.6068(6)
_cell_length_b                   13.4155(8)
_cell_length_c                   14.0248(8)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.19
_cell_volume                     1650.88(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0158
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19175
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  0.5289
_exptl_absorpt_correction_T_min  0.3572
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.665
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7572
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_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+1.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                7265
_reflns_number_total             7572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2001316_si_002.cif
_cod_data_source_block           sab8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064485