Intimate relationship between C-I reductive elimination, aryl scrambling and isomerization processes in Au(III) complexes.
Fernández-Moyano, Sara; Marcos-Ayuso, Guillermo; Peñas-Defrutos, Marconi N; Bartolomé, Camino; Espinet, Pablo; Chemical communications (Cambridge, England) 59 (2023) 1975–1978; doi:10.1039/d2cc06415d

data_7131200
_publ_section_title
;
 Intimate relationship between C-I reductive elimination, aryl scrambling
 and isomerization processes in Au(III) complexes.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1975
_journal_page_last               1978
_journal_paper_doi               10.1039/d2cc06415d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Au C18 Cl6 F9 I, C16 H36 N'
_chemical_formula_sum            'C34 H36 Au Cl6 F9 I N'
_chemical_formula_weight         1166.20
_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     dual
_audit_creation_date             2023-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                88.973(3)
_cell_angle_beta                 76.149(3)
_cell_angle_gamma                82.152(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3231(6)
_cell_length_b                   13.6119(5)
_cell_length_c                   13.8716(5)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    210.00(14)
_cell_measurement_theta_max      25.4340
_cell_measurement_theta_min      3.4200
_cell_volume                     2237.75(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      210.15
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -36.00  57.00   1.00   10.00    --  -10.48  57.00-180.00   93
  2  \w    -81.00  15.00   1.00   10.00    --  -10.48 -57.00  30.00   96
  3  \w     35.00 101.00   1.00   10.00    --   12.36 178.00  30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15662
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_min         3.359
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.731
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0297P)^2^+0.9004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7497
_reflns_number_total             10205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06415d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7131200--7131203.cif.'
_cod_database_code               7131200
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H43C(0.25) H43D(0.25) H43A(0.75) H43B(0.75) C44A(0.75) H44A(0.75)
 H44B(0.75) H44C(0.75) C44B(0.25) H44D(0.25) H44E(0.25) H44F(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43C,H43D), C43(H43A,H43B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C54(H54A,H54B,H54C), C64(H64A,H64B,H64C), C44A(H44A,H44B,
 H44C), C44B(H44D,H44E,H44F)
;
_shelx_res_checksum              61530
_shelx_hkl_checksum              72017
_shelx_fab_checksum              6351
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;