Frustrated N-heterocyclic carbene-silylium ion Lewis pairs.
Silva Valverde, Miguel F.; Theuergarten, Eileen; Bannenberg, Thomas; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9400–9408; doi:10.1039/c5dt01362c

data_7034868
_publ_section_title
;
 Frustrated N-heterocyclic carbene-silylium ion Lewis pairs.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9400
_journal_page_last               9408
_journal_paper_doi               10.1039/c5dt01362c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C33 H39 Au F6 N3 O4 P S2'
_chemical_formula_weight         947.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.246(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3594(4)
_cell_length_b                   14.4701(5)
_cell_length_c                   18.7666(6)
_cell_measurement_reflns_used    11219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4960
_cell_measurement_theta_min      2.3290
_cell_volume                     3627.8(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            122840
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.808
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+4.0713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                8155
_reflns_number_total             10993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01362c3.cif
_cod_data_source_block           msv03
_cod_depositor_comments
'Adding full bibliography for 7034861--7034869.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7034868
_refine_instructions_details
;
TITL MSV03 in P2(1)/c
CELL 0.71073  13.359364  14.470148  18.766588  90.0000  90.2456  90.0000
ZERR    4.00   0.000400   0.000500   0.000600   0.0000   0.0030   0.0000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    F    P    S    AU
UNIT  132  156  12   16   24   4    8    4
MERG   2
FMAP   2
 
TEMP -173
 
ACTA 61
CONF
 
PLAN   10
 
L.S.   4
 
WGHT    0.017000    4.071300
FVAR       0.83965
AU    8    0.277916    0.614573    0.426251    11.00000    0.01234    0.01338 =
         0.01159   -0.00093   -0.00209   -0.00158
P     6    0.167639    0.537844    0.354726    11.00000    0.01222    0.01286 =
         0.01047   -0.00046   -0.00102   -0.00116
N1    3    0.481337    0.666907    0.488765    11.00000    0.01260    0.01232 =
         0.01193   -0.00054    0.00151   -0.00070
N2    3    0.363154    0.691376    0.565822    11.00000    0.01261    0.01275 =
         0.01268   -0.00002    0.00085   -0.00242
C1    1    0.380633    0.672112    0.496071    11.00000    0.01294    0.01128 =
         0.01199    0.00210   -0.00074    0.00060
C2    1    0.526856    0.675045    0.555848    11.00000    0.01659    0.01061 =
         0.01396    0.00130   -0.00536   -0.00234
C3    1    0.453427    0.690143    0.603590    11.00000    0.01933    0.01103 =
         0.01177    0.00110   -0.00258   -0.00344
C4    1    0.532497    0.652768    0.417713    11.00000    0.01472    0.01576 =
         0.01574   -0.00205    0.00333   -0.00133
C5    1    0.539524    0.548944    0.404130    11.00000    0.02893    0.02231 =
         0.02088    0.00061    0.00506    0.00557
AFIX 137
H5A   2    0.582145    0.520443    0.440640    11.00000   -1.50000
H5B   2    0.568490    0.538085    0.356977    11.00000   -1.50000
H5C   2    0.472448    0.521663    0.406054    11.00000   -1.50000
AFIX   0
C6    1    0.474414    0.701489    0.358525    11.00000    0.02075    0.02953 =
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AFIX 137
H6A   2    0.409682    0.670845    0.351603    11.00000   -1.50000
H6B   2    0.512775    0.698725    0.314182    11.00000   -1.50000
H6C   2    0.463460    0.766209    0.371755    11.00000   -1.50000
AFIX   0
C7    1    0.637556    0.695305    0.417695    11.00000    0.01735    0.04084 =
         0.02659    0.00163    0.00504   -0.00789
AFIX 137
H7A   2    0.634654    0.757889    0.437536    11.00000   -1.50000
H7B   2    0.662655    0.698020    0.368747    11.00000   -1.50000
H7C   2    0.682540    0.657205    0.446790    11.00000   -1.50000
AFIX   0
C8    1    0.635090    0.661034    0.572677    11.00000    0.01649    0.02371 =
         0.02515   -0.00017   -0.00488    0.00073
AFIX 137
H8A   2    0.644171    0.657095    0.624435    11.00000   -1.50000
H8B   2    0.673864    0.713185    0.554135    11.00000   -1.50000
H8C   2    0.658301    0.603624    0.550512    11.00000   -1.50000
AFIX   0
C9    1    0.465363    0.696718    0.682708    11.00000    0.02232    0.02650 =
         0.01338    0.00063   -0.00470   -0.00583
AFIX 137
H9A   2    0.533921    0.679685    0.696058    11.00000   -1.50000
H9B   2    0.418124    0.654571    0.705803    11.00000   -1.50000
H9C   2    0.451865    0.760205    0.698103    11.00000   -1.50000
AFIX   0
C10   1    0.259933    0.711757    0.594410    11.00000    0.01292    0.01576 =
         0.01823   -0.00266    0.00593   -0.00286
C11   1    0.264219    0.774801    0.660215    11.00000    0.02666    0.03466 =
         0.02620   -0.01224    0.00108    0.00620
AFIX 137
H11A  2    0.288647    0.739435    0.701289    11.00000   -1.50000
H11B  2    0.197088    0.798611    0.670319    11.00000   -1.50000
H11C  2    0.309654    0.826575    0.651016    11.00000   -1.50000
AFIX   0
C12   1    0.209620    0.620877    0.614150    11.00000    0.03569    0.02876 =
         0.05070   -0.00887    0.02591   -0.01400
AFIX 137
H12A  2    0.201762    0.582690    0.571362    11.00000   -1.50000
H12B  2    0.143675    0.633470    0.634660    11.00000   -1.50000
H12C  2    0.251056    0.588004    0.649126    11.00000   -1.50000
AFIX   0
C13   1    0.199608    0.764849    0.538464    11.00000    0.01909    0.05124 =
         0.02824   -0.00819    0.00225    0.01685
AFIX 137
H13A  2    0.238078    0.818616    0.522511    11.00000   -1.50000
H13B  2    0.136316    0.785575    0.559284    11.00000   -1.50000
H13C  2    0.185740    0.724406    0.497714    11.00000   -1.50000
AFIX   0
C14   1    0.130755    0.426348    0.391630    11.00000    0.01260    0.01065 =
         0.01219    0.00122   -0.00312   -0.00033
C15   1    0.102244    0.421888    0.462764    11.00000    0.02037    0.01889 =
         0.01360   -0.00387    0.00161    0.00054
AFIX  43
H15   2    0.099842    0.476640    0.490639    11.00000   -1.20000
AFIX   0
C16   1    0.077362    0.337675    0.492965    11.00000    0.02421    0.02177 =
         0.01660    0.00260    0.00485   -0.00104
AFIX  43
H16   2    0.057289    0.334835    0.541417    11.00000   -1.20000
AFIX   0
C17   1    0.081679    0.257660    0.452705    11.00000    0.01878    0.01730 =
         0.02144    0.00454   -0.00017   -0.00180
AFIX  43
H17   2    0.065364    0.199899    0.473729    11.00000   -1.20000
AFIX   0
C18   1    0.109648    0.261639    0.382065    11.00000    0.01928    0.01585 =
         0.01847   -0.00357    0.00296   -0.00013
AFIX  43
H18   2    0.112547    0.206608    0.354546    11.00000   -1.20000
AFIX   0
C19   1    0.133491    0.345694    0.351225    11.00000    0.02141    0.01686 =
         0.01227   -0.00062    0.00104    0.00226
AFIX  43
H19   2    0.151754    0.348336    0.302399    11.00000   -1.20000
AFIX   0
C20   1    0.053066    0.601470    0.338963    11.00000    0.01419    0.01493 =
         0.00912    0.00020   -0.00122    0.00002
C21   1   -0.039430    0.556308    0.333947    11.00000    0.01800    0.01159 =
         0.01648    0.00020   -0.00015   -0.00049
AFIX  43
H21   2   -0.043244    0.491251    0.340167    11.00000   -1.20000
AFIX   0
C22   1   -0.124920    0.606619    0.319948    11.00000    0.01337    0.02204 =
         0.02034    0.00102   -0.00182   -0.00474
AFIX  43
H22   2   -0.187780    0.576048    0.317607    11.00000   -1.20000
AFIX   0
C23   1   -0.120231    0.700676    0.309322    11.00000    0.01637    0.02291 =
         0.01739    0.00388    0.00030    0.00195
AFIX  43
H23   2   -0.179479    0.734556    0.299080    11.00000   -1.20000
AFIX   0
C24   1   -0.028752    0.745893    0.313605    11.00000    0.01877    0.01422 =
         0.01997    0.00560   -0.00114   -0.00098
AFIX  43
H24   2   -0.025440    0.810815    0.306463    11.00000   -1.20000
AFIX   0
C25   1    0.057649    0.696488    0.328270    11.00000    0.01681    0.01435 =
         0.01687    0.00351   -0.00123   -0.00443
AFIX  43
H25   2    0.120196    0.727545    0.331037    11.00000   -1.20000
AFIX   0
C26   1    0.215512    0.509311    0.266989    11.00000    0.01485    0.01234 =
         0.01342    0.00203    0.00253   -0.00306
C27   1    0.317554    0.492413    0.258722    11.00000    0.01898    0.02380 =
         0.01673    0.00195   -0.00108   -0.00001
AFIX  43
H27   2    0.361920    0.501689    0.297767    11.00000   -1.20000
AFIX   0
C28   1    0.354651    0.462237    0.194067    11.00000    0.01855    0.02321 =
         0.02410    0.00139    0.00642    0.00194
AFIX  43
H28   2    0.424137    0.450198    0.188835    11.00000   -1.20000
AFIX   0
C29   1    0.290048    0.449672    0.137048    11.00000    0.03084    0.02220 =
         0.01732   -0.00457    0.00703    0.00321
AFIX  43
H29   2    0.315278    0.429236    0.092496    11.00000   -1.20000
AFIX   0
C30   1    0.188913    0.466791    0.144783    11.00000    0.02846    0.02399 =
         0.01441   -0.00291   -0.00226   -0.00486
AFIX  43
H30   2    0.144862    0.458174    0.105468    11.00000   -1.20000
AFIX   0
C31   1    0.151604    0.496339    0.209329    11.00000    0.01679    0.02371 =
         0.01596    0.00166    0.00166   -0.00133
AFIX  43
H31   2    0.081976    0.507840    0.214328    11.00000   -1.20000
AFIX   0
C32   1    0.408059    1.058964    0.406600    11.00000    0.02935    0.01975 =
         0.02377   -0.00347   -0.00023   -0.00215
C33   1    0.108363    0.964033    0.421925    11.00000    0.02244    0.02462 =
         0.02211    0.00090    0.00438   -0.00528
S1    7    0.343540    1.062876    0.320048    11.00000    0.01924    0.02335 =
         0.01775   -0.00147    0.00239   -0.00579
S2    7    0.184589    0.941625    0.343454    11.00000    0.02130    0.01456 =
         0.01863    0.00024    0.00305   -0.00297
N3    3    0.231658    1.040902    0.337166    11.00000    0.01583    0.01785 =
         0.02662    0.00036    0.00377   -0.00483
O1    4    0.350566    1.157821    0.299469    11.00000    0.03148    0.02492 =
         0.03248    0.00887    0.00164   -0.01153
O2    4    0.393513    0.994668    0.278046    11.00000    0.02496    0.04075 =
         0.02811   -0.01514    0.00931   -0.00587
O3    4    0.112690    0.924852    0.288631    11.00000    0.03998    0.02848 =
         0.01774    0.00376   -0.00437   -0.01728
O4    4    0.250110    0.868161    0.362993    11.00000    0.02481    0.01735 =
         0.05389    0.00302    0.00259    0.00148
F1    5    0.360949    1.111008    0.454517    11.00000    0.04601    0.03961 =
         0.02220   -0.01034    0.00475   -0.00439
F2    5    0.500638    1.091273    0.400058    11.00000    0.02507    0.03922 =
         0.04464   -0.00825   -0.00866   -0.00570
F3    5    0.412619    0.973996    0.432040    11.00000    0.06207    0.02319 =
         0.04519    0.00764   -0.02617   -0.00546
F4    5    0.163549    0.986497    0.477711    11.00000    0.05180    0.04767 =
         0.01666   -0.00579   -0.00401   -0.01546
F5    5    0.042505    1.031552    0.410410    11.00000    0.02729    0.02529 =
         0.04853   -0.00190    0.01303    0.00317
F6    5    0.056274    0.887746    0.438337    11.00000    0.03784    0.02940 =
         0.02486    0.00677    0.00867   -0.01258
HKLF    4
;