Crystallization and Interconversions of Vapor-Sensitive, Luminescent Polymorphs of [(C6H11NC)2AuI](AsF6) and [(C6H11NC)2AuI](PF6)
Mark A. Malwitz; Sang Ho Lim; Rochelle L. White-Morris; David M. Pham; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 134 (2012) 10885–10893; doi:10.1021/ja302025m

data_4118173
_publ_section_title
;
 Crystallization and Interconversions of Vapor-Sensitive, Luminescent
 Polymorphs of [(C6H11NC)2AuI](AsF6) and [(C6H11NC)2AuI](PF6)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10885
_journal_page_last               10893
_journal_paper_doi               10.1021/ja302025m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C14 H22 Au N2, As F6'
_chemical_formula_sum            'C14 H22 As Au F6 N2'
_chemical_formula_weight         604.22
_chemical_name_common
;
bis(cyclohexylisocyanide)gold(I) hexafluoroarsenate
;
_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                 92.658(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3965(15)
_cell_length_b                   17.194(4)
_cell_length_c                   16.729(4)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.4
_cell_volume                     1837.9(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13903
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.847
_exptl_absorpt_correction_T_max  0.3483
_exptl_absorpt_correction_T_min  0.1716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0115P)^2^+5.3613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2315
_reflns_number_total             2630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja302025m_si_002.cif
_cod_data_source_block           rw66
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4118173