A non-luminescent polymorph of [(cyclohexyl isocyanide)<sub>2</sub>Au]PF<sub>6</sub> that becomes luminescent upon grinding or exposure to dichloromethane vapor.
Luong, Lucy M. C.; Olmstead, Marilyn M.; Balch, Alan L.; Chemical communications (Cambridge, England) 57 (2021) 793–796; doi:10.1039/d0cc06161a

data_7127580
_publ_section_title
;
 A non-luminescent polymorph of [(cyclohexyl
 isocyanide)<sub>2</sub>Au]PF<sub>6</sub> that becomes luminescent upon
 grinding or exposure to dichloromethane vapor.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              793
_journal_page_last               796
_journal_paper_doi               10.1039/d0cc06161a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C14 H22 Au N2, F6 P'
_chemical_formula_sum            'C14 H22 Au F6 N2 P'
_chemical_formula_weight         560.27
_chemical_name_common            '[(C6H11NC)2Au]PF6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.6160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8465(11)
_cell_length_b                   7.9802(5)
_cell_length_c                   14.5677(15)
_cell_measurement_reflns_used    10184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.378
_cell_measurement_theta_min      2.427
_cell_volume                     1719.2(2)
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10579
_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         26.488
_diffrn_reflns_theta_min         2.755
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    8.709
_exptl_absorpt_correction_T_max  0.32552
_exptl_absorpt_correction_T_min  0.27196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00627(16)
_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   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+2.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1772
_reflns_number_total             1773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06161a2.cif
_cod_data_source_block           ll136
_cod_depositor_comments          'Adding full bibliography for 7127580.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127580
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.253
_shelx_res_checksum              21917
_shelx_hkl_checksum              75007