Gold Phosphole Complexes as Efficient Catalysts for Alkyne Activation
Fourmy, Kévin; Mallet-Ladeira, Sonia; Dechy-Cabaret, Odile; Gouygou, Maryse; Organometallics 32 (2013) 1571–1574; doi:10.1021/om301244m

data_4080146
_publ_section_title
;
 Gold Phosphole Complexes as Efficient Catalysts for Alkyne Activation
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1571
_journal_page_last               1574
_journal_paper_doi               10.1021/om301244m
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H17 Au Cl P'
_chemical_formula_sum            'C14 H17 Au Cl P'
_chemical_formula_weight         448.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.181(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6475(2)
_cell_length_b                   12.3083(3)
_cell_length_c                   13.4670(3)
_cell_measurement_reflns_used    11062
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.3591
_cell_measurement_theta_min      3.2423
_cell_measurement_wavelength     0.71073
_cell_volume                     1433.37(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12101
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.537
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
        [(a) W. R. Busing and H. A. Levy, Acta Crystallogr. 1957, 10, 180-182. 
(b) P. Coppens, L. Leiserowitz and D. Rabinovich, Acta Crystallogr. 
1965, 18, 1035-1038]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.399
_refine_diff_density_min         -4.055
_refine_diff_density_rms         0.22
_refine_ls_extinction_coef       0.0028(5)
_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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+1.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3907
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301244m_si_002.cif
_cod_data_source_block           '[Au(TMP)Cl]'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4080146