Photophysical properties of organogold(i) complexes bearing a benzothiazole-2,7-fluorenyl moiety: selection of ancillary ligand influences white light emission.
Mihaly, Joseph J.; Stewart, David J.; Grusenmeyer, Tod A.; Phillips, Alexis T.; Haley, Joy E.; Zeller, Matthias; Gray, Thomas G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15917–15927; doi:10.1039/c9dt02312g

data_7701013
_publ_section_title
;
 Photophysical properties of organogold(i) complexes bearing a
 benzothiazole-2,7-fluorenyl moiety: selection of ancillary ligand
 influences white light emission.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15917
_journal_page_last               15927
_journal_paper_doi               10.1039/c9dt02312g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C51 H56 Au N3 S, 1.11(C6 H6), 0.39(C5 H12)'
_chemical_formula_sum            'C59.61 H67.34 Au N3 S'
_chemical_formula_weight         1054.85
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                91.478(2)
_cell_angle_beta                 98.399(2)
_cell_angle_gamma                114.388(2)
_cell_formula_units_Z            4
_cell_length_a                   14.8591(8)
_cell_length_b                   15.9180(8)
_cell_length_c                   24.8004(14)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2602
_cell_measurement_theta_min      2.4810
_cell_volume                     5261.1(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            127152
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.289
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.798
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         39788
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+3.4551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30231
_reflns_number_total             39788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02312g2.cif
_cod_data_source_block           jjm_1_282_0m
_cod_depositor_comments
'Adding full bibliography for 7701011--7701013.cif.'
_cod_database_code               7701013
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.570
_shelx_res_checksum              7724