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_4118174
_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            '[Au(CNCy)~2~][AsF~6~] yellow polymorph'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.248(2)
_cell_angle_beta                 106.757(2)
_cell_angle_gamma                91.716(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7708(12)
_cell_length_b                   12.4924(13)
_cell_length_c                   14.783(3)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.7
_cell_volume                     1886.8(5)
_computing_cell_refinement       'Bruker SAINT (2009)'
_computing_data_collection       'Bruker Apex2 (2009)'
_computing_data_reduction        'Bruker SAINT (2009)'
_computing_molecular_graphics    'SHELXTL, XP (1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6829
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    9.592
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.386
_refine_diff_density_min         -3.189
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+17.7058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                5287
_reflns_number_total             6829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja302025m_si_003.cif
_cod_data_source_block           sh09
_cod_database_code               4118174