NHC Gold(III) Triflimidate Complexes
Jacques, Béatrice; Kirsch, Jonathan; de Frémont, Pierre; Braunstein, Pierre; Organometallics 31 (2012) 4654–; doi:10.1021/om3004256

data_4078792
_publ_section_title
;
 NHC Gold(III) Triflimidate Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4654
_journal_paper_doi               10.1021/om3004256
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C29 H36 Au Cl2 F6 N3 O4 S2'
_chemical_formula_sum            'C29 H36 Au Cl2 F6 N3 O4 S2'
_chemical_formula_weight         936.59
_chemical_name_common            IPrAuCl2NtF2
_chemical_name_systematic        IPrAuCl2NtF2
_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                67.7940(10)
_cell_angle_beta                 75.838(2)
_cell_angle_gamma                89.662(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3435(3)
_cell_length_b                   18.8852(7)
_cell_length_c                   22.3377(8)
_cell_measurement_reflns_used    42200
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4275.7(3)
_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
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16770
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.5336
_exptl_absorpt_correction_T_min  0.3210
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1848
_exptl_crystal_recrystallization_method 'DCM - Octane'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         16770
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                10715
_reflns_number_total             16770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3004256_si_002.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        4275.7(2)
_cod_database_code               4078792