Tuning the Lewis acidity of difluorido gold(iii) complexes: the synthesis of [AuClF<sub>2</sub>(SIMes)] and [AuF<sub>2</sub>(OTeF<sub>5</sub>)(SIMes)].
Ellwanger, Mathias A.; von Randow, Clara; Steinhauer, Simon; Zhou, Yunfei; Wiesner, Anja; Beckers, Helmut; Braun, Thomas; Riedel, Sebastian; Chemical communications (Cambridge, England) 54 (2018) 9301–9304; doi:10.1039/c8cc05233f

data_7122011
_publ_section_title
;
 Tuning the Lewis acidity of difluorido gold(iii) complexes: the synthesis
 of [AuClF<sub>2</sub>(SIMes)] and
 [AuF<sub>2</sub>(OTeF<sub>5</sub>)(SIMes)].
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9301
_journal_page_last               9304
_journal_paper_doi               10.1039/c8cc05233f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C21 H26 Au Cl F2 N2'
_chemical_formula_sum            'C21 H26 Au Cl F2 N2'
_chemical_formula_weight         576.85
_chemical_name_systematic
Chloridodifluorido-(1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene)gold(III)
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7369(9)
_cell_length_b                   20.2843(14)
_cell_length_c                   7.0652(5)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.94
_cell_volume                     2112.0(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      110.04
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'Bruker D8-Venture Duo'
_diffrn_measurement_method       '\f and \w scans''
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.764
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.117
_exptl_absorpt_correction_T_max  0.2372
_exptl_absorpt_correction_T_min  0.1635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0978 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.6893. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by vapour diffusion of n-pentane'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.577
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0165P)^2^+1.8175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3042
_reflns_number_total             3304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05233f2.cif
_cod_data_source_block           full_pnma_abs_a
_cod_depositor_comments
'Adding full bibliography for 7122010--7122013.cif.'
_cod_database_code               7122011
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.505
_shelx_estimated_absorpt_t_min   0.279
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Fixed Sof: F2(0.5) F1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F)
;
_shelx_res_checksum              62095
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Cryostream'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ME208
_olex2_submission_special_instructions 'No special instructions were received'