Gold(I) Heteroatom-Substituted Imido Complexes. Amino Nitrene Loss from [(LAu)3(μ-NNR2)]+
Bruce W. Flint; Yi Yang; Paul R. Sharp; Inorganic Chemistry 39 (2000) 602–608; doi:10.1021/ic990586u

data_4300053
_publ_contact_author
;
 Paul R. Sharp
 Department of Chemistry
 University of Missouri
 Columbia, MO  65211
;
_publ_contact_author_email       SharpP@missouri.edu
_publ_contact_author_fax         573-882-2754
_publ_contact_author_phone       573-882-7715
_publ_section_title
;
Gold(I) Heteroatom-Substituted Imido Complexes. Amino Nitrene Loss from
[(LAu)3(\m-NNR2)]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              602
_journal_page_last               608
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[(Ph3PAu)3(u-NNEtMe2)](OTf)2.3THF'
_chemical_formula_sum            'C72 H80 Au3 F6 N2 O9 P3 S2'
_chemical_formula_weight         1979.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                71.7500(10)
_cell_angle_beta                 89.4200(10)
_cell_angle_gamma                68.2360(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9750(8)
_cell_length_b                   14.5771(9)
_cell_length_c                   22.0437(14)
_cell_measurement_temperature    173(2)
_cell_volume                     3650.7(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'RES2INS (Len Barbour, 1996)'
_computing_publication_material  'ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37265
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    6.208
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         16015
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                10051
_reflns_number_total             16015
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4300053
_journal_paper_doi 10.1021/ic990586u