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_7122013
_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, 0.38(F5 O Te), 0.38(C6 H4 F2)'
_chemical_formula_sum            'C23.25 H27.5 Au F9.62 N2 O1.38 Te1.38'
_chemical_formula_weight         912.26
_chemical_name_systematic
'Difluorido(pentafluoro-ortotellurato)-(1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene)gold(III) dilfuorobenzene pentafluoroorthoteluric acid addukt'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-19
_audit_creation_method
;

Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.894(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.692(3)
_cell_length_b                   10.1726(6)
_cell_length_c                   33.134(2)
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.569
_cell_measurement_theta_min      2.376
_cell_volume                     11641.9(13)
_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      100.0
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            271977
_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         30.601
_diffrn_reflns_theta_min         2.359
_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    6.488
_exptl_absorpt_correction_T_max  0.2125
_exptl_absorpt_correction_T_min  0.1398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1196 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.6579. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_description       block
_exptl_crystal_F_000             6866
_exptl_crystal_recrystallization_method
'The material was recrystallised from ortho-difluorobenzene by vapour diffusion of n-pentane'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.387
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         17899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+136.4925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15856
_reflns_number_total             17899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05233f2.cif
_cod_data_source_block           me213_abs2
_cod_depositor_comments
'Adding full bibliography for 7122010--7122013.cif.'
_cod_original_cell_volume        11641.8(12)
_cod_original_formula_sum        'C23.25 H27.50 Au F9.62 N2 O1.38 Te1.38'
_cod_database_code               7122013
_shelx_shelxl_version_number     2016/6
_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
 Fixed Sof: Te05(0.75) F00U(0.75) F00Y(0.75) F011(0.75) O01J(0.75) F01N(0.75)
 F01Q(0.75) F01R(0.75) F01T(0.75) C01Y(0.75) H3AA(0.75) C022(0.75) H022(0.75)
 C025(0.75) H025(0.75) C026(0.75) C027(0.75) C029(0.75) H029(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C019(H01G,H01H), C01L(H0AA,HC), C01O(H1AA,HD), C01P(H01P,H01Q)
3.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01B(H01I), C01C(H01), C01F(H01J), C01G(H01K), C01K(H01O),
 C01Y(H3AA), C021(H021), C022(H022), C024(H024), C025(H025), C029(H029)
3.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C013(H01A,H01B,H01C), C016(H01D,H01E,H01F), C018(H01X,
 H01Y,H), C01A(H01Z,HA,HB), C01H(H01L,H01M,H01N), C01S(H01R,H01S,H01T),
 C01V(H01U,H01V,H01W), C01X(H2AA,HE,HF), C020(H02D,H02E,H02F), C023(H02A,H02B,
 H02C), C028(H02G,H02H,H02I)
;
_shelx_res_checksum              42833
_olex2_date_sample_data_collection 2018-06-05
_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 ME213
_olex2_submission_special_instructions 'No special instructions were received'