Synthesis, Characterization, and Catalytic Activity of Cationic NHC Gold(III) Pyridine Complexes
Orbisaglia, Serena; Jacques, Béatrice; Braunstein, Pierre; Hueber, Damien; Pale, Patrick; Blanc, Aurélien; de Frémont, Pierre; Organometallics 32 (2013) 4153–; doi:10.1021/om400338k

data_4081016
_publ_section_title
;
 Synthesis, Characterization, and Catalytic Activity of Cationic NHC
 Gold(III) Pyridine Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4153
_journal_paper_doi               10.1021/om400338k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H29 Au N3, F6 P, C3 H6 O '
_chemical_formula_sum            'C23 H35 Au F6 N3 O P'
_chemical_formula_weight         711.48
_chemical_name_common            ICyAuPyrPF6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.937(5)
_cell_angle_beta                 91.624(5)
_cell_angle_gamma                95.886(5)
_cell_formula_units_Z            4
_cell_length_a                   8.763(5)
_cell_length_b                   14.889(5)
_cell_length_c                   20.424(5)
_cell_measurement_reflns_used    20058
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2647.8(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27185
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.680
_exptl_absorpt_correction_T_max  0.6152
_exptl_absorpt_correction_T_min  0.5189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1400
_exptl_crystal_recrystallization_method 'Acetone / Petroleum Ether'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.569
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+7.8189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                8172
_reflns_number_total             10352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400338k_si_001.cif
_cod_data_source_block           ICyAuPyrPF6
_cod_database_code               4081016