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_7034863
_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            'C52 H33 B2 F30 N5 Si'
_chemical_formula_weight         1347.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.231(4)
_cell_angle_beta                 94.146(4)
_cell_angle_gamma                110.557(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5595(6)
_cell_length_b                   14.6325(8)
_cell_length_c                   18.5185(10)
_cell_measurement_reflns_used    17543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1846
_cell_measurement_theta_min      2.2265
_cell_volume                     2636.8(3)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39)  
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39)  
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39)  
;
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69215
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.9563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39)  
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.4470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                9492
_reflns_number_total             11974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01362c3.cif
_cod_data_source_block           eileen24
_cod_depositor_comments
'Adding full bibliography for 7034861--7034869.cif.'
_cod_database_code               7034863
_refine_instructions_details
;
TITL eileen24 in P-1
CELL  0.71073  10.5595  14.6325  18.5185   97.231   94.146  110.557
ZERR     2.00   0.0006   0.0008   0.0010    0.004    0.004    0.006
LATT   1
SFAC  C    H    B    N    F    SI
UNIT  104  66   4    10   60   2
SIZE  0.23 0.20 0.18
TEMP  -173
SHEL  999 0.77
ACTA
CONF
 
FMAP   2
PLAN   10
L.S.   8
 
MPLA 5 c1 n2 c2 c3 n2 Si C4 C10
 
WGHT    0.031300    1.447000
FVAR       4.42029
SI    6    0.254961    0.980705    0.306955    11.00000    0.03075    0.02102 =
         0.01923    0.00374    0.00753    0.01390
B1    3    0.248466    0.304002    0.139831    11.00000    0.01883    0.01897 =
         0.01024    0.00360    0.00318    0.01077
B2    3    0.086036    0.358428    0.379313    11.00000    0.01363    0.01467 =
         0.01181   -0.00041    0.00233    0.00714
N1    4    0.294532    0.828532    0.199313    11.00000    0.02410    0.01959 =
         0.01496    0.00304    0.00350    0.01049
N2    4    0.488499    0.931321    0.260507    11.00000    0.02341    0.01594 =
         0.01908    0.00429    0.00257    0.00853
N3    4    0.260891    0.290603    0.227159    11.00000    0.01600    0.01705 =
         0.01333    0.00208    0.00370    0.00839
N4    4    0.183837    0.293651    0.269294    11.00000    0.01504    0.01206 =
         0.01239    0.00140   -0.00177    0.00598
N5    4    0.103847    0.285189    0.310923    11.00000    0.01671    0.01683 =
         0.01414    0.00092    0.00345    0.00710
F1    5    0.001824    0.153304    0.167410    11.00000    0.02434    0.01489 =
         0.02086    0.00343    0.00135    0.00473
F2    5   -0.251102    0.152261    0.148442    11.00000    0.01768    0.03042 =
         0.03063    0.00712    0.00460   -0.00119
F3    5   -0.303743    0.297029    0.087525    11.00000    0.01483    0.04540 =
         0.02393    0.00332    0.00096    0.01348
F4    5   -0.094409    0.445468    0.047603    11.00000    0.02768    0.04026 =
         0.03011    0.01750    0.00575    0.02233
F5    5    0.160448    0.450800    0.068267    11.00000    0.01865    0.02541 =
         0.02575    0.01380    0.00695    0.00915
F6    5    0.307234    0.490571    0.235132    11.00000    0.02978    0.01906 =
         0.02286    0.00062    0.01088    0.00817
F7    5    0.521322    0.658003    0.240789    11.00000    0.04174    0.01925 =
         0.04255   -0.00344    0.00342    0.00020
F8    5    0.706522    0.669443    0.143807    11.00000    0.02491    0.03138 =
         0.07021    0.01669    0.01065   -0.00327
F9    5    0.669957    0.509268    0.040252    11.00000    0.02831    0.04730 =
         0.05383    0.02714    0.02745    0.01786
F10   5    0.456878    0.342880    0.033037    11.00000    0.03427    0.03068 =
         0.02501    0.00712    0.01650    0.01665
F11   5    0.088116    0.169569    0.001197    11.00000    0.03365    0.04638 =
         0.01793   -0.00633   -0.00722    0.02610
F12   5    0.111040    0.001752   -0.054933    11.00000    0.02977    0.04071 =
         0.02684   -0.01833   -0.00457    0.01138
F13   5    0.302113   -0.060387    0.008057    11.00000    0.03710    0.02045 =
         0.04576   -0.00943    0.00602    0.01298
F14   5    0.475248    0.055211    0.127232    11.00000    0.02636    0.02408 =
         0.04089    0.00433    0.00118    0.01643
F15   5    0.461541    0.228941    0.181599    11.00000    0.01789    0.02336 =
         0.01973   -0.00177   -0.00170    0.00913
F16   5    0.361898    0.370870    0.403084    11.00000    0.01652    0.01969 =
         0.02481    0.00329    0.00263    0.00980
F17   5    0.588652    0.532571    0.426985    11.00000    0.01093    0.03122 =
         0.03147    0.00372   -0.00061    0.00602
F18   5    0.572506    0.715200    0.427794    11.00000    0.01796    0.02373 =
         0.04817    0.00730    0.00065   -0.00383
F19   5    0.324672    0.731051    0.403974    11.00000    0.02808    0.01417 =
         0.04482    0.00741    0.00137    0.00513
F20   5    0.098429    0.572621    0.381957    11.00000    0.01553    0.01768 =
         0.02854    0.00291    0.00198    0.00797
F21   5    0.021294    0.435085    0.252398    11.00000    0.02259    0.02697 =
         0.01586    0.00604    0.00483    0.01082
F22   5   -0.211399    0.458429    0.210232    11.00000    0.03614    0.03506 =
         0.01861    0.00303   -0.00389    0.02195
F23   5   -0.425750    0.401544    0.289242    11.00000    0.01988    0.03651 =
         0.03142   -0.00610   -0.00849    0.01804
F24   5   -0.399807    0.320765    0.412765    11.00000    0.01327    0.03154 =
         0.03534    0.00215    0.00644    0.00767
F25   5   -0.171706    0.298517    0.455902    11.00000    0.01621    0.02741 =
         0.02240    0.00851    0.00584    0.00796
F26   5    0.109821    0.456468    0.524233    11.00000    0.03192    0.01352 =
         0.01815    0.00151    0.00793    0.01061
F27   5    0.147337    0.391591    0.650617    11.00000    0.03162    0.02016 =
         0.01307   -0.00250    0.00319    0.00922
F28   5    0.146393    0.206156    0.649070    11.00000    0.03576    0.02925 =
         0.01605    0.00736    0.00336    0.01936
F29   5    0.110963    0.086147    0.518394    11.00000    0.05669    0.02031 =
         0.02346    0.00482    0.00600    0.02447
F30   5    0.072898    0.146756    0.392615    11.00000    0.04926    0.01771 =
         0.01558   -0.00248    0.00244    0.01629
C1    1    0.350028    0.899219    0.260623    11.00000    0.02560    0.01673 =
         0.01609    0.00498    0.00247    0.00965
C2    1    0.398112    0.825044    0.157892    11.00000    0.03024    0.02308 =
         0.01904    0.00481    0.00639    0.01608
C3    1    0.517522    0.888402    0.195635    11.00000    0.02872    0.01928 =
         0.02225    0.00629    0.00793    0.01310
C4    1    0.152707    0.747515    0.186756    11.00000    0.02329    0.02220 =
         0.02268    0.00031    0.00105    0.00674
C5    1    0.066119    0.759961    0.121647    11.00000    0.02898    0.04598 =
         0.02265    0.00170   -0.00255    0.01211
AFIX 137
H5A   2   -0.022179    0.705049    0.112606    11.00000   -1.50000
H5B   2    0.113267    0.760190    0.077952    11.00000   -1.50000
H5C   2    0.051745    0.822623    0.132634    11.00000   -1.50000
AFIX   0
C6    1    0.083157    0.746737    0.256234    11.00000    0.02796    0.02657 =
         0.02509    0.00573    0.00475    0.00697
AFIX 137
H6A   2    0.141866    0.740213    0.297188    11.00000   -1.50000
H6B   2   -0.004060    0.690823    0.248560    11.00000   -1.50000
H6C   2    0.067006    0.808676    0.267568    11.00000   -1.50000
AFIX   0
C7    1    0.171601    0.647641    0.173551    11.00000    0.03987    0.02201 =
         0.04250   -0.00058    0.00837    0.00889
AFIX 137
H7A   2    0.238777    0.645946    0.212239    11.00000   -1.50000
H7B   2    0.203759    0.639120    0.125734    11.00000   -1.50000
H7C   2    0.084328    0.594105    0.174252    11.00000   -1.50000
AFIX   0
C8    1    0.383391    0.766291    0.083261    11.00000    0.03694    0.03469 =
         0.02410   -0.00158    0.00641    0.01745
AFIX 137
H8A   2    0.447027    0.806570    0.053478    11.00000   -1.50000
H8B   2    0.289827    0.747141    0.059462    11.00000   -1.50000
H8C   2    0.403699    0.706771    0.088077    11.00000   -1.50000
AFIX   0
C9    1    0.653084    0.910880    0.167816    11.00000    0.03007    0.03263 =
         0.03849    0.00627    0.01403    0.01296
AFIX 137
H9A   2    0.690308    0.860495    0.177891    11.00000   -1.50000
H9B   2    0.715730    0.976076    0.192544    11.00000   -1.50000
H9C   2    0.641951    0.910784    0.114805    11.00000   -1.50000
AFIX   0
C10   1    0.595919    0.981849    0.327047    11.00000    0.02617    0.01934 =
         0.02369    0.00332   -0.00370    0.00613
C11   1    0.528432    0.979255    0.397366    11.00000    0.03511    0.02292 =
         0.02114    0.00388   -0.00331    0.00472
AFIX 137
H11A  2    0.472426    1.020322    0.397390    11.00000   -1.50000
H11B  2    0.598879    1.004812    0.439940    11.00000   -1.50000
H11C  2    0.470690    0.910968    0.399889    11.00000   -1.50000
AFIX   0
C12   1    0.685776    0.919676    0.333731    11.00000    0.03647    0.03409 =
         0.03661    0.00733   -0.00418    0.01797
AFIX 137
H12A  2    0.627725    0.849902    0.330228    11.00000   -1.50000
H12B  2    0.743489    0.942190    0.381169    11.00000   -1.50000
H12C  2    0.743426    0.927280    0.294058    11.00000   -1.50000
AFIX   0
C13   1    0.681783    1.087301    0.318560    11.00000    0.03490    0.02077 =
         0.03444    0.00451    0.00217    0.00338
AFIX 137
H13A  2    0.728762    1.085914    0.274924    11.00000   -1.50000
H13B  2    0.749220    1.118399    0.362065    11.00000   -1.50000
H13C  2    0.622530    1.125337    0.313240    11.00000   -1.50000
AFIX   0
C14   1    0.191160    0.942482    0.394042    11.00000    0.03942    0.02598 =
         0.02261    0.00118    0.01093    0.01174
AFIX 137
H14A  2    0.251066    0.989082    0.435955    11.00000   -1.50000
H14B  2    0.190498    0.875911    0.396965    11.00000   -1.50000
H14C  2    0.098432    0.942393    0.394908    11.00000   -1.50000
AFIX   0
C15   1    0.115996    0.981840    0.238738    11.00000    0.04088    0.03719 =
         0.03451    0.00840    0.00752    0.02545
AFIX 137
H15A  2    0.039349    0.918487    0.232521    11.00000   -1.50000
H15B  2    0.150600    0.992052    0.191543    11.00000   -1.50000
H15C  2    0.085283    1.035575    0.256436    11.00000   -1.50000
AFIX   0
C16   1    0.367399    1.114082    0.323319    11.00000    0.04361    0.02128 =
         0.03815    0.00751    0.00926    0.01643
AFIX 137
H16A  2    0.311847    1.154969    0.331247    11.00000   -1.50000
H16B  2    0.415503    1.129753    0.280537    11.00000   -1.50000
H16C  2    0.433897    1.127570    0.366768    11.00000   -1.50000
AFIX   0
C17   1    0.095126    0.304043    0.121195    11.00000    0.01727    0.01761 =
         0.01011    0.00028    0.00239    0.00829
C18   1   -0.016684    0.229238    0.138646    11.00000    0.02079    0.01498 =
         0.01225    0.00026    0.00048    0.00626
C19   1   -0.148650    0.225860    0.128576    11.00000    0.01583    0.02232 =
         0.01500   -0.00033    0.00230    0.00067
C20   1   -0.175493    0.299086    0.097722    11.00000    0.01241    0.03209 =
         0.01451   -0.00137    0.00013    0.01024
C21   1   -0.069353    0.373927    0.077785    11.00000    0.02120    0.02669 =
         0.01378    0.00586    0.00276    0.01404
C22   1    0.062220    0.375095    0.089713    11.00000    0.01675    0.01947 =
         0.01230    0.00291    0.00351    0.00606
C23   1    0.374203    0.406200    0.136394    11.00000    0.01531    0.01930 =
         0.01625    0.00552    0.00058    0.00825
C24   1    0.397279    0.491533    0.186699    11.00000    0.01937    0.02184 =
         0.01810    0.00585    0.00394    0.00895
C25   1    0.505904    0.578616    0.190249    11.00000    0.02566    0.01961 =
         0.02813    0.00359   -0.00006    0.00628
C26   1    0.599303    0.584707    0.141004    11.00000    0.01595    0.02490 =
         0.04354    0.01490    0.00244    0.00246
C27   1    0.580835    0.503949    0.089143    11.00000    0.01777    0.03560 =
         0.03238    0.01848    0.01138    0.01381
C28   1    0.469997    0.417720    0.087427    11.00000    0.02092    0.02398 =
         0.02139    0.00870    0.00575    0.01340
C29   1    0.267308    0.205029    0.098295    11.00000    0.01649    0.01713 =
         0.01237    0.00248    0.00476    0.00638
C30   1    0.184818    0.144579    0.036030    11.00000    0.01904    0.02978 =
         0.01591    0.00107    0.00250    0.01323
C31   1    0.195220    0.056821    0.005166    11.00000    0.02028    0.02569 =
         0.01811   -0.00668    0.00151    0.00405
C32   1    0.291640    0.025662    0.036109    11.00000    0.02345    0.01656 =
         0.02785   -0.00298    0.00821    0.00731
C33   1    0.379807    0.084554    0.096519    11.00000    0.01772    0.01852 =
         0.02556    0.00468    0.00551    0.00889
C34   1    0.367793    0.172607    0.124994    11.00000    0.01521    0.01679 =
         0.01496    0.00112    0.00385    0.00433
C35   1    0.217912    0.462212    0.389705    11.00000    0.01293    0.01715 =
         0.01037    0.00201    0.00278    0.00461
C36   1    0.347700    0.459101    0.402075    11.00000    0.01759    0.01683 =
         0.01367    0.00255    0.00274    0.00739
C37   1    0.466527    0.541505    0.414403    11.00000    0.01309    0.02641 =
         0.01673    0.00347    0.00060    0.00601
C38   1    0.459059    0.633517    0.415285    11.00000    0.01495    0.01953 =
         0.02409    0.00369    0.00165   -0.00252
C39   1    0.333207    0.641168    0.403400    11.00000    0.02254    0.01515 =
         0.02174    0.00332    0.00345    0.00542
C40   1    0.216658    0.557103    0.391341    11.00000    0.01484    0.01899 =
         0.01407    0.00384    0.00313    0.00626
C41   1   -0.061758    0.365502    0.355916    11.00000    0.01540    0.01227 =
         0.01548   -0.00257   -0.00024    0.00514
C42   1   -0.082997    0.403408    0.292807    11.00000    0.01750    0.01661 =
         0.01531   -0.00203    0.00113    0.00635
C43   1   -0.202391    0.415193    0.269581    11.00000    0.02547    0.01822 =
         0.01654   -0.00261   -0.00547    0.01115
C44   1   -0.310526    0.387529    0.309681    11.00000    0.01464    0.01957 =
         0.02464   -0.00794   -0.00747    0.00952
C45   1   -0.296354    0.348051    0.372061    11.00000    0.01269    0.01741 =
         0.02344   -0.00498    0.00162    0.00394
C46   1   -0.174501    0.337402    0.393590    11.00000    0.01555    0.01451 =
         0.01662   -0.00059    0.00063    0.00457
C47   1    0.092727    0.306658    0.451921    11.00000    0.00903    0.01531 =
         0.01515    0.00144    0.00246    0.00437
C48   1    0.109613    0.363660    0.520467    11.00000    0.01209    0.01218 =
         0.01866    0.00128    0.00343    0.00389
C49   1    0.126849    0.332011    0.586186    11.00000    0.01354    0.01693 =
         0.01340   -0.00169    0.00285    0.00436
C50   1    0.127168    0.238099    0.585618    11.00000    0.01557    0.02238 =
         0.01440    0.00531    0.00284    0.00873
C51   1    0.109166    0.177780    0.519616    11.00000    0.02305    0.01376 =
         0.02142    0.00312    0.00442    0.01008
C52   1    0.091450    0.212321    0.454821    11.00000    0.01819    0.01703 =
         0.01353   -0.00325    0.00177    0.00742
HKLF    4
;