Aurophilic Interactions in Cationic Gold Complexes with Two Isocyanide Ligands. Polymorphic Yellow and Colorless Forms of [(Cyclohexyl Isocyanide)2AuI](PF6) with Distinct Luminescence
Rochelle L. White-Morris; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 125 (2003) 1033–1040; doi:10.1021/ja020902v

data_4113398
_publ_section_title
;
 Aurophilic Interactions in Cationic Gold Complexes with Two Isocyanide
 Ligands. Polymorphic Yellow and Colorless Forms of [(Cyclohexyl
 Isocyanide)2AuI](PF6) with Distinct Luminescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1033
_journal_page_last               1040
_journal_paper_doi               10.1021/ja020902v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C4 H6 Au F6 N2 P'
_chemical_formula_weight         424.04
_chemical_name_common            'bis(methyl isocyanide) gold PF6'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8097(7)
_cell_length_b                   9.8097(7)
_cell_length_c                   9.8097(7)
_cell_measurement_reflns_used    248
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.9
_cell_volume                     943.99(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, 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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            602
_diffrn_reflns_theta_full        31.33
_diffrn_reflns_theta_max         31.33
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    15.809
_exptl_absorpt_correction_T_max  0.3009
_exptl_absorpt_correction_T_min  0.1441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.984
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0041P)^2^+26.9922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                421
_reflns_number_total             516
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            ja020902v_3.cif
_cod_data_source_block           rw02
_cod_database_code               4113398