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_1559048
_publ_section_title
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 Seeing Luminescence Appear as Crystals Crumble. Isolation and Subsequent
 Self-Association of Individual [(C6H11NC)2Au]+&#x00A0;Ions in Crystals.
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03299A
_journal_year                    2020
_chemical_formula_moiety         'C32 H12 B F24, C14 H22 Au N2'
_chemical_formula_sum            'C46 H34 Au B F24 N2'
_chemical_formula_weight         1278.53
_chemical_melting_point          396.6(15)
_chemical_name_common            '[(C6H11NC)2Au]BArF24'
_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
;
2020-06-13 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.708(3)
_cell_length_b                   9.1838(10)
_cell_length_c                   23.643(3)
_cell_measurement_reflns_used    18642
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.513
_cell_measurement_theta_min      2.0415
_cell_volume                     4698.0(10)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2013.10-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.75582
_exptl_absorpt_correction_T_min  0.66028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0219P)^2^+5.7696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6223
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03299a2.cif
_cod_data_source_block           ll105
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '122-125 \%C' was changed
to '396.6(15)' -- it was converted from degrees Celsius (C) to
kelvins (K), the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4698.0(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559048
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.473
_shelx_res_checksum              34962