Remarkable Variations in the Luminescence of Frozen Solutions of [Au{C(NHMe)2}2](PF6).0.5(Acetone). Structural and Spectroscopic Studies of the Effects of Anions and Solvents on Gold(I) Carbene Complexes
Rochelle L. White-Morris; Marilyn M. Olmstead; Feilong Jiang; Dino S. Tinti; Alan L. Balch; Journal of the American Chemical Society 124 (2002) 2327–2336; doi:10.1021/ja012397s

data_4114659
_publ_section_title
;
 Remarkable Variations in the Luminescence of Frozen Solutions of
 [Au{C(NHMe)2}2](PF6).0.5(Acetone). Structural and Spectroscopic Studies
 of the Effects of Anions and Solvents on Gold(I) Carbene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2327
_journal_page_last               2336
_journal_paper_doi               10.1021/ja012397s
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C6 H16 Au B F4 N4'
_chemical_formula_weight         428.00
_chemical_name_common            '[Au{C(NHMe)2}2].BF4'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9132(7)
_cell_length_b                   14.6089(9)
_cell_length_c                   6.8923(4)
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.2
_cell_volume                     1195.68(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16062
_diffrn_reflns_theta_full        31.44
_diffrn_reflns_theta_max         31.44
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    12.334
_exptl_absorpt_correction_T_max  0.3718
_exptl_absorpt_correction_T_min  0.0720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.0 (Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00023(6)
_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   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+1.6351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                1827
_reflns_number_total             1873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja012397s_2.cif
_cod_data_source_block           mn1113
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4114659