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_7236751
_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            'C14 H16 Au N'
_chemical_formula_weight         395.24
_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                80.866(3)
_cell_angle_beta                 80.625(3)
_cell_angle_gamma                85.192(4)
_cell_formula_units_Z            4
_cell_length_a                   7.8590(9)
_cell_length_b                   10.4832(12)
_cell_length_c                   17.157(2)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.1723
_cell_measurement_theta_min      2.4329
_cell_volume                     1374.5(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.4167
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7547
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    10.677
_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    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.953
_refine_diff_density_min         -3.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.749
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                3392
_reflns_number_total             4550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00728k2.cif
_cod_data_source_block           I_CCDC1
_cod_database_code               7236751
_shelx_res_checksum              81060
_shelx_hkl_checksum              4181