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_4133877
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.304(3)
_cell_length_b                   13.575(3)
_cell_length_c                   20.004(4)
_cell_measurement_reflns_used    51158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      0.47
_cell_volume                     4133.9(15)
_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 0.970
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  MD2
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13155
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         29.857
_diffrn_reflns_theta_min         2.695
_exptl_absorpt_coefficient_mu    5.234
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.650
_refine_diff_density_min         -3.344
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+2.4477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             7345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11587_si_003.cif
_cod_data_source_block           6-67
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133877
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              93455
_shelx_hkl_checksum              94977