Poly-Lewis-acids based on bowl-shaped tribenzotriquinacene.
Tomaschautzky, Janek; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1112–1123; doi:10.1039/c6dt04350j

data_7041481
_publ_section_title
;
 Poly-Lewis-acids based on bowl-shaped tribenzotriquinacene.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1112
_journal_page_last               1123
_journal_paper_doi               10.1039/c6dt04350j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H31 F3 Si3'
_chemical_formula_sum            'C28 H31 F3 Si3'
_chemical_formula_weight         508.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2015-01-06
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-11-02 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7173(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.66207(14)
_cell_length_b                   9.64548(4)
_cell_length_c                   19.37370(10)
_cell_measurement_reflns_used    84437
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1130
_cell_measurement_theta_min      3.1870
_cell_volume                     5155.78(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details
;
  1 omega -116.00   -5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  120.0000 111

  2 omega  -50.00   33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  120.0000 83

  3 omega   18.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000   30.0000 94

  4 omega   13.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 102

  5 omega   13.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 102

  6 omega   13.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 102

  7 omega   13.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  150.0000 102

  8 omega  -28.00   74.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -77.0000  -90.0000 102

  9 omega   23.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -30.0000 91

 10 omega   13.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 102

 11 omega    1.00   82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -99.0000 -180.0000 81

 12 omega   13.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 102

 13 omega   23.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488 -125.0000   30.0000 74

 14 omega   82.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000   41.2091 96

 15 omega   82.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000   52.4514 96

 16 omega   83.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   69.0000 -160.6146 95

 17 omega   83.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000    0.8018 95

 18 omega   87.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   50.0000 -159.1968 91

 19 omega   84.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   64.0000  -58.1894 94

 20 omega   85.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   96.6165 93

 21 omega   85.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

 22 omega   85.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

 23 omega   31.00  109.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 78

 24 omega   31.00  109.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 78

 25 omega   31.00  109.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 78

 26 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

 27 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 97

 28 omega   41.00  122.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 81

 29 omega   83.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   69.0000  -45.3478 95

 30 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

 31 omega   41.00  122.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 81

 32 omega   82.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000 -134.8651 96

 33 omega   87.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   52.0000  -52.0910 91

 34 omega   85.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

 35 omega   85.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

 36 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

 37 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   75.0000  -44.3568 97

 38 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 97

 39 omega   85.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 93

 40 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

 41 omega   81.00  171.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 90

 42 omega   82.00  108.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000  113.7660 26

 43 omega   85.00  111.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 26

 44 omega   81.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 26

 45 omega  111.00  177.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 66

 46 omega   81.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

 47 omega   42.00  120.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 78

 48 omega   81.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

 49 omega   84.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   65.0000 -144.4198 30

 50 omega   85.00  140.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 55

 51 omega   43.00  137.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  120.0000 94

 52 omega   81.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

 53 omega   82.00  115.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000  -87.0027 33

 54 omega   85.00  113.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   62.0000 -112.7481 28

 55 omega   85.00  123.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   37.4105 38

 56 omega   88.00  114.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   46.0000 -167.7726 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0371801000
_diffrn_orient_matrix_UB_12      -0.0165796000
_diffrn_orient_matrix_UB_13      -0.0438684000
_diffrn_orient_matrix_UB_21      -0.0329641000
_diffrn_orient_matrix_UB_22      -0.1084171000
_diffrn_orient_matrix_UB_23      -0.0479227000
_diffrn_orient_matrix_UB_31      -0.0254780000
_diffrn_orient_matrix_UB_32      0.1160831000
_diffrn_orient_matrix_UB_33      -0.0510164000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            145084
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.986
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2905
_exptl_crystal_size_mid          0.1772
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0631P)^2^+5.9475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9609
_reflns_number_total             10125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04350j2.cif
_cod_data_source_block           compound9
_cod_depositor_comments
'Adding full bibliography for 7041472--7041483.cif.'
_cod_database_code               7041481
_chemical_oxdiff_formula         'C28 H29 F3 Si3'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              54211
_shelxl_version_number           2014-3