Secondary Phosphine Oxide‒Gold(I) Complexes and Their First Application in Catalysis
Schröder, Felix; Tugny, Coralie; Salanouve, Elise; Clavier, Hervé; Giordano, Laurent; Moraleda, Delphine; Gimbert, Yves; Mouriès-Mansuy, Virginie; Goddard, Jean-Philippe; Fensterbank, Louis; Organometallics 33 (2014) 4051–; doi:10.1021/om500568q

data_4084066
_publ_section_title
;
 Secondary Phosphine Oxide--Gold(I) Complexes and Their First Application
 in Catalysis
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4051
_journal_paper_doi               10.1021/om500568q
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H17 Au1 Cl1 O1 P1'
_chemical_formula_sum            'C12 H17 Au Cl O P'
_chemical_formula_weight         440.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-03-26T10:18:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.3972(1)
_cell_length_b                   19.2951(4)
_cell_length_c                   21.8976(6)
_cell_measurement_reflns_used    32727
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.81
_cell_measurement_wavelength     0.71073
_cell_volume                     2702.92(10)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30097
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.179
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.567
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.05
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+5.5034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2634
_reflns_number_total             3268
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500568q_si_001.cif
_cod_data_source_block           hc6-167
_cod_depositor_comments
'Adding full bibliography for 4084063--4084067.cif.'
_cod_original_formula_sum        'C12 H17 Au1 Cl1 O1 P1'
_cod_database_code               4084066