Electrophilic Addition of Ph3PAu+to Anionic Alkoxy Fischer-Type Carbene Complexes: A Novel Approach to Metal-Stabilized Bimetallic Vinyl Ether Complexes
Raubenheimer, Helgard G.; Esterhuysen, Matthias W.; Timoshkin, Alexey; Chen, Yu; Frenking, Gernot; Organometallics 21 (2002) 3173–; doi:10.1021/om020048g

data_4076802
_publ_section_title
;
 Electrophilic Addition of Ph3PAu+to Anionic Alkoxy Fischer-Type Carbene
 Complexes:&#x00A0; A Novel Approach to Metal-Stabilized Bimetallic Vinyl
 Ether Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3173
_journal_paper_doi               10.1021/om020048g
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C26 H20 Au Cr O6 P'
_chemical_formula_sum            'C26 H20 Au Cr O6 P'
_chemical_formula_weight         708.36
_chemical_name_systematic
;
Pentacarbonyl(eta$2!-methoxyvinyl-gold(I)triphenylphosphine-C,C')
chromium(0)
;
_chemical_temperature_decomposition 399
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.705(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6147(4)
_cell_length_b                   12.0314(4)
_cell_length_c                   20.4580(9)
_cell_measurement_reflns_used    21872
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      0.55
_cell_volume                     2575.29(17)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999) '
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP FOR WINDOWS (Faruggia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w to fill Ewald sphere'
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12767
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    6.212
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Otwinowski and Minor (1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3158
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020048g.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'399(dec)'. The value '399(dec)' was changed to
'399'.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C26 H20 Au1 Cr1 O6 P1'
_cod_database_code               4076802