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_4113396
_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            'C14 H22 Au F6 N2 P'
_chemical_formula_weight         560.27
_chemical_name_common
;
bis(cyclohexyl isocyanide) gold hexafluorphosphate (colorless)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.693(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3644(5)
_cell_length_b                   16.9806(15)
_cell_length_c                   16.7224(13)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    183
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.4
_cell_volume                     1805.2(3)
_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      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23804
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    8.294
_exptl_absorpt_correction_T_max  0.4119
_exptl_absorpt_correction_T_min  0.2408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.9973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3687
_reflns_number_total             5625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja020902v_1.cif
_cod_data_source_block           rw13
_cod_database_code               4113396