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_7131202
_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 C12 Cl4 F6 I2, C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl4 F6 I2 N'
_chemical_formula_weight         1093.14
_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             2022-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                61.966(6)
_cell_angle_beta                 67.199(6)
_cell_angle_gamma                77.309(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8115(7)
_cell_length_b                   13.1017(7)
_cell_length_c                   13.5212(9)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5240
_cell_measurement_theta_min      3.6910
_cell_volume                     1844.8(2)
_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      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.820
_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    -37.00  57.00   1.00    8.24    --  -10.64  57.00  60.00   94
  2  \w    -81.00  14.00   1.00    8.24    --  -10.64 -57.00 -90.00   95
  3  \w     34.00 100.00   1.00    8.24    --   12.51-178.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051704000
_diffrn_orient_matrix_UB_12      -0.0164812000
_diffrn_orient_matrix_UB_13      -0.0447780000
_diffrn_orient_matrix_UB_21      -0.0581996000
_diffrn_orient_matrix_UB_22      0.0153657000
_diffrn_orient_matrix_UB_23      0.0068503000
_diffrn_orient_matrix_UB_31      0.0141666000
_diffrn_orient_matrix_UB_32      0.0571155000
_diffrn_orient_matrix_UB_33      -0.0437283000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12899
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.565
_diffrn_reflns_theta_min         3.527
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.182
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5692
_reflns_number_total             8482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06415d2.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments
'Adding full bibliography for 7131200--7131203.cif.'
_cod_database_code               7131202
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C28 H36 Au Cl4 F6 I2 N'
_chemical_oxdiff_usercomment     'orange block'
_reflns_odcompleteness_completeness 98.68
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H53A(0.75) H53B(0.75) H53C(0.25) H53D(0.25) C54(0.75) H54A(0.75)
 H54B(0.75) H54C(0.75) C54B(0.25) H54D(0.25) H54E(0.25) H54F(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C52(H52A,H52B), C31(H31A,H31B), C42(H42A,H42B), C32(H32A,
 H32B), C43(H43A,H43B), C21(H21A,H21B), C51(H51A,H51B), C23(H23A,H23B),
 C33(H33A,H33B), C53(H53A,H53B), C53(H53C,H53D), C22(H22A,H22B)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C34(H34A,H34B,H34C), C54(H54A,H54B,
 H54C), C54B(H54D,H54E,H54F)
;
_shelx_res_checksum              31098
_shelx_hkl_checksum              6123
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.630