Multi-functional bis(alkynyl)gold(iii) N⁁C complexes with distinct mechanochromic luminescence and electroluminescence properties
Wong, Ben Yiu-Wing; Wong, Hok-Lai; Wong, Yi-Chun; Au, Vonika Ka-Man; Chan, Mei-Yee; Yam, Vivian Wing-Wah; Chem. Sci.  (2017) –; doi:10.1039/C7SC02410J

data_1546803
_publ_section_title
;
 Multi-functional bis(alkynyl)gold(iii) N&#x2041;C complexes with distinct
 mechanochromic luminescence and electroluminescence properties
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC02410J
_journal_year                    2017
_chemical_formula_moiety         'C40 H26 Au F3 N2'
_chemical_formula_sum            'C40 H26 Au F3 N2'
_chemical_formula_weight         788.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-29 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.9570(10)
_cell_angle_beta                 86.6440(10)
_cell_angle_gamma                64.1090(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6675(4)
_cell_length_b                   10.7859(4)
_cell_length_c                   29.4456(13)
_cell_measurement_reflns_used    332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_volume                     3042.5(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            75889
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.079
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.887
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10772
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+7.7986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7965
_reflns_number_total             10772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc02410j2.cif
_cod_data_source_block           mo_CHEM0208
_cod_database_code               1546803
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.482
_shelx_estimated_absorpt_t_max   0.775
_shelx_res_checksum              74327
_shelx_hkl_checksum              72192