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_4076803
_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 O6 P W'
_chemical_formula_sum            'C26 H20 Au O6 P W'
_chemical_formula_weight         840.21
_chemical_name_systematic
;
Pentacarbonyl(eta$2!-methoxyvinyl-gold(I)triphenylphosphine-C,C')
tungsten(0)
;
_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                 94.4230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6980(10)
_cell_length_b                   12.1060(10)
_cell_length_c                   20.3520(10)
_cell_measurement_reflns_used    19283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.21
_cell_volume                     2627.9(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13102
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    10.048
_exptl_absorpt_correction_T_max  0.2712
_exptl_absorpt_correction_T_min  0.1011
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Otwinowski and Minor (1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0160P)^2^+1.1042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                4872
_reflns_number_total             5627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020048g.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 O6 P1 W1'
_cod_database_code               4076803