Role of Anions and Mixtures of Anions on the Thermochromism, Vapochromism and Polymorph Formation of Luminescent Crystals of a Single Cation, [(C<sub>6</sub>H<sub>11</sub>NC)<sub>2</sub>Au]<sup/>.
Luong, Lucy; Malwitz, Mark A.; Moshayedi, Venoos; Olmstead, Marilyn M.; Balch, Alan L.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13168

data_4134407
_publ_section_title
;
 Role of Anions and Mixtures of Anions on the Thermochromism, Vapochromism
 and Polymorph Formation of Luminescent Crystals of a Single Cation,
 [(C<sub>6</sub>H<sub>11</sub>NC)<sub>2</sub>Au]<sup/>.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13168
_journal_year                    2020
_chemical_formula_moiety         'C14 H22 Au N2, As0.74 F6 P0.27'
_chemical_formula_sum            'C14 H22 As0.74 Au F6 N2 P0.26'
_chemical_formula_weight         592.79
_chemical_name_common            '[(C6H11NC)2Au](PF6)0.25(AsF6)0.75'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.747(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3980(6)
_cell_length_b                   17.152(2)
_cell_length_c                   16.741(2)
_cell_measurement_reflns_used    15026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.661
_cell_volume                     1835.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa DUO with Photon 100'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_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       -24
_diffrn_reflns_number            27133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.666
_diffrn_reflns_theta_min         2.375
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    9.419
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       block
_exptl_crystal_F_000             1125
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.616
_refine_diff_density_min         -2.723
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.9292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4895
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13168_si_007.cif
_cod_data_source_block           ll85
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134407
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.219
_shelx_estimated_absorpt_t_max   0.336
_shelx_res_checksum              1078
_shelx_hkl_checksum              60212