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_4114658
_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            'C7.5 H19 Au F6 N4 O0.5 P'
_chemical_formula_weight         515.20
_chemical_name_common            '[Au{C(NHCH3)2}2]PF6.0.5acetone'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4419(6)
_cell_length_b                   15.4419(6)
_cell_length_c                   6.3764(2)
_cell_measurement_reflns_used    6558
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.6
_cell_volume                     1520.47(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5.03, XP (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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20478
_diffrn_reflns_theta_full        31.43
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    9.842
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.0 (Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00053(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   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0134P)^2^+3.1205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                1069
_reflns_number_total             1402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja012397s_1.cif
_cod_data_source_block           mn1097
_cod_original_formula_sum        'C7.50 H19 Au F6 N4 O0.50 P'
_cod_database_code               4114658