Striking ligand-disproportionative Cl/aryl scrambling in a simple Au(III) system. Solvent role, driving forces and mechanisms.
Fernández-Moyano, Sara; Peñas-Defrutos, Marconi N; Bartolomé, Camino; Espinet, Pablo; Chemical communications (Cambridge, England) 57 (2021) 125–128; doi:10.1039/d0cc06450e

data_7127542
_publ_section_title
;
 Striking ligand-disproportionative Cl/aryl scrambling in a simple Au(III)
 system. Solvent role, driving forces and mechanisms.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              125
_journal_page_last               128
_journal_paper_doi               10.1039/d0cc06450e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(Au0.5 C6 Cl3 F3), C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl6 F6 N'
_chemical_formula_weight         910.24
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-27
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.351(6)
_cell_angle_beta                 101.635(6)
_cell_angle_gamma                110.575(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2702(7)
_cell_length_b                   12.5565(9)
_cell_length_c                   16.0292(11)
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.7860
_cell_measurement_theta_min      2.5660
_cell_volume                     1789.9(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details
;
  1 omega  -12.00   79.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027   57.0000   90.0000 91

  2 omega  -15.00   77.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027   77.0000 -150.0000 92

  3 omega  -60.00   37.00   1.0000   20.0700
omega____ theta____ kappa____ phi______ frames
    -       11.9027  -57.0000  -60.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0515034000
_diffrn_orient_matrix_UB_12      0.0330840000
_diffrn_orient_matrix_UB_13      -0.0183175000
_diffrn_orient_matrix_UB_21      0.0522547000
_diffrn_orient_matrix_UB_22      0.0293410000
_diffrn_orient_matrix_UB_23      0.0436063000
_diffrn_orient_matrix_UB_31      0.0252843000
_diffrn_orient_matrix_UB_32      -0.0461239000
_diffrn_orient_matrix_UB_33      -0.0072138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.816
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.4819
_exptl_crystal_size_mid          0.2124
_exptl_crystal_size_min          0.0441
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             8424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06450e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7127540--7127544.cif.'
_cod_original_cell_volume        1789.9(2)
_cod_database_code               7127542
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C28 H36 Au Cl6 F6 N'
_chemical_oxdiff_usercomment     yellow
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_shelx_res_checksum              39513
_olex2_submission_special_instructions 'No special instructions were received'