Direct Observation of Gold/Palladium Transmetalation in an Organogold Heck Reaction
Roth, Katrina E.; Blum, Suzanne A.; Organometallics 30 (2011) 4811–; doi:10.1021/om2006886

data_4065286
_publ_section_title
;
 Direct Observation of Gold/Palladium Transmetalation in an Organogold
 Heck Reaction
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4811
_journal_paper_doi               10.1021/om2006886
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C30 H29 F3 O3.5 P Pd S'
_chemical_formula_weight         671.96
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_c                   12.7930(8)
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_cell_measurement_temperature    143(2)
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_computing_cell_refinement       'Bruker SAINT'
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_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 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.458
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.9515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2006886_si_002.cif
_cod_data_source_block           sab10
_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 

 Adding full bibliography for 4065286.cif.

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_original_formula_sum        'C30 H29 F3 O3.50 P Pd S'
_cod_database_code               4065286