Trans Influence of Ligands on the Oxidation of Gold(I) Complexes.
Yang, Yangyang; Eberle, Lukas; Mulks, Florian F.; Wunsch, Jonas F.; Zimmer, Marc; Rominger, Frank; Rudolph, Matthias; Hashmi, A Stephen K; Journal of the American Chemical Society 141 (2019) 17414–17420; doi:10.1021/jacs.9b09363

data_4127857
_publ_section_title
;
 Trans Influence of Ligands on the Oxidation of Gold(I) Complexes.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17414
_journal_page_last               17420
_journal_paper_doi               10.1021/jacs.9b09363
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C32.5 H42 Au Cl F6 N3 O4 P S2'
_chemical_formula_weight         980.19
_chemical_name_common            '1e in manuscript'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.7857(7)
_cell_angle_beta                 96.5595(7)
_cell_angle_gamma                108.8934(7)
_cell_formula_units_Z            2
_cell_length_a                   11.1523(5)
_cell_length_b                   13.0973(5)
_cell_length_c                   14.0183(6)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.23
_cell_volume                     1850.49(14)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26735
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_min         1.521
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.6940
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       brick
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0244P)^2^+0.8132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7212
_reflns_number_total             7909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09363_si_002.cif
_cod_data_source_block           yyy11
_cod_original_formula_sum        'C32.50 H42 Au Cl F6 N3 O4 P S2'
_cod_database_code               4127857
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              99680
_shelx_hkl_checksum              5921