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_7122010
_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 F7 N2 O Te, C H2 Cl2'
_chemical_formula_sum            'C22 H28 Au Cl2 F7 N2 O Te'
_chemical_formula_weight         864.93
_chemical_name_systematic
DiFluorido(pentafluoro-ortotellurato)-(1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene)gold(III)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-14 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.667(2)
_cell_angle_beta                 95.131(2)
_cell_angle_gamma                116.737(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5656(5)
_cell_length_b                   9.8860(4)
_cell_length_c                   16.5307(8)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.562
_cell_measurement_theta_min      2.409
_cell_volume                     1377.45(12)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         2.329
_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    6.638
_exptl_absorpt_correction_T_max  0.2612
_exptl_absorpt_correction_T_min  0.1915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0836 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.7204. 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    2.085
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by vapour diffuison of n-pentane'
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.802
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0094P)^2^+6.1522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7464
_reflns_number_total             8460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05233f2.cif
_cod_data_source_block           me216_p-1
_cod_depositor_comments
'Adding full bibliography for 7122010--7122013.cif.'
_cod_database_code               7122010
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.586
_shelx_estimated_absorpt_t_min   0.257
_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.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              19983
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Cryostream'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id ME216
_olex2_submission_special_instructions 'No special instructions were received'