Electron-density distribution tuning for enhanced thermal stability of luminescent gold complexes
Yamada, Shigeyuki; Yamaguchi, Shun; Tsutsumi, Osamu; Journal of Materials Chemistry C 5 (2017) 7977–; doi:10.1039/C7TC00728K

data_7236750
_publ_section_title
;
 Electron-density distribution tuning for enhanced thermal stability of
 luminescent gold complexes
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7977
_journal_paper_doi               10.1039/C7TC00728K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C15 H15 Au F3 N'
_chemical_formula_weight         463.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.152(4)
_cell_angle_beta                 104.868(4)
_cell_angle_gamma                92.540(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7708(15)
_cell_length_b                   8.3156(17)
_cell_length_c                   12.492(3)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.3171
_cell_measurement_theta_min      5.1327
_cell_volume                     769.6(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7556
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    9.579
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.755
_refine_diff_density_min         -2.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      2.356
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1000P)^2^+0.6788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.2798
_reflns_number_gt                2312
_reflns_number_total             2502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00728k2.cif
_cod_data_source_block           I
_cod_database_code               7236750
_shelx_res_checksum              39504
_shelx_hkl_checksum              96218