Seeing Luminescence Appear as Crystals Crumble. Isolation and Subsequent Self-Association of Individual [(C6H11NC)2Au]+ Ions in Crystals.
Luong, Lucy M. C.; Lowe, Christopher D.; Adams, Alexandria V.; Moshayedi, Venoos; Olmstead, Marilyn M.; Balch, Alan L.; Chemical Science  (2020) –; doi:10.1039/D0SC03299A

data_1559046
_publ_section_title
;
 Seeing Luminescence Appear as Crystals Crumble. Isolation and Subsequent
 Self-Association of Individual [(C6H11NC)2Au]+&#x00A0;Ions in Crystals.
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03299A
_journal_year                    2020
_chemical_formula_moiety         'C14 H22 Au N2, C6 H6, As F6'
_chemical_formula_sum            'C20 H28 As Au F6 N2'
_chemical_formula_weight         682.33
_chemical_name_common            C6H6\^A.[(C6H11NC)2Au]AsF6
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-13 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.741(4)
_cell_length_b                   12.741(4)
_cell_length_c                   13.871(4)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3815
_cell_measurement_theta_min      2.259
_cell_volume                     2251.7(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.504
_diffrn_reflns_theta_min         2.261
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    8.050
_exptl_absorpt_correction_T_max  0.15225
_exptl_absorpt_correction_T_min  0.07402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.196
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0517P)^2^+8.8430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1002
_reflns_number_total             1229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03299a2.cif
_cod_data_source_block           ll134
_cod_original_cell_volume        2251.7(16)
_cod_database_code               1559046
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.197
_shelx_estimated_absorpt_t_max   0.301
_shelx_res_checksum              21318