Isomeric Tetradentate Ligand-Containing Cyclometalated Gold(III) Complexes
Lee, Chin-Ho; Tang, Man-Chung; Kong, Fred Ka-Wai; Cheung, Wai-Lung; Ng, Maggie; Chan, Mei-Yee; Yam, Vivian Wing-Wah; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b11587

data_4133878
_publ_section_title
;
 Isomeric Tetradentate Ligand-Containing Cyclometalated Gold(III)
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11587
_journal_year                    2019
_chemical_formula_moiety         'C53 H55 Au N2'
_chemical_formula_sum            'C53 H55 Au N2'
_chemical_formula_weight         916.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   21.975(4)
_cell_length_b                   22.822(5)
_cell_length_c                   50.375(10)
_cell_measurement_reflns_used    318247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      0.47
_cell_volume                     25264(9)
_computing_cell_refinement       'HKL-3000 (HKL Research Inc., 2009)'
_computing_data_reduction        'HKL-3000 (HKL Research Inc., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  MD2
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            82047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         29.909
_diffrn_reflns_theta_min         1.568
_exptl_absorpt_coefficient_mu    5.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             11184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.319
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         23156
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+42.3014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19655
_reflns_number_total             23156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11587_si_002.cif
_cod_data_source_block           6-136
_cod_database_code               4133878
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              74815
_shelx_hkl_checksum              79804