Enhancement of the Luminescent Efficiency in Carbene-Au<sup>(I)</sup>-Aryl Complexes by the Restriction of Renner-Teller Distortion and Bond Rotation.
Li, Tian-Yi; Muthiah Ravinson, Daniel Sylvinson; Haiges, Ralf; Djurovich, Peter I.; Thompson, Mark E.; Journal of the American Chemical Society 142 (2020) 6158–6172; doi:10.1021/jacs.9b13755

data_4134436
_publ_section_title
;
 Enhancement of the Luminescent Efficiency in
 Carbene-Au<sup>(I)</sup>-Aryl Complexes by the Restriction of
 Renner-Teller Distortion and Bond Rotation.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6158
_journal_page_last               6172
_journal_paper_doi               10.1021/jacs.9b13755
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C44 H60 Au N3 O'
_chemical_formula_weight         843.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.144(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.597(3)
_cell_length_b                   14.750(2)
_cell_length_c                   18.101(3)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.29
_cell_volume                     4362.0(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81069
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.792
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_type   'numerical Mu calculated'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_transmission_factor_max   0.7203
_exptl_transmission_factor_min   0.5420
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.7583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7061
_reflns_number_total             8570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13755_si_009.cif
_cod_data_source_block           mo_Au28_0m_a
_cod_depositor_comments
'Adding full bibliography for 4134433--4134440.cif.'
_cod_original_cell_volume        4362.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134436
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40232
_shelx_hkl_checksum              33574
_shelx_fab_checksum              46707