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_7041479
_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 H34 Si3'
_chemical_formula_sum            'C28 H34 Si3'
_chemical_formula_weight         454.82
_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     direct
_audit_creation_date             2014-08-08
_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                78.521(4)
_cell_angle_beta                 84.931(3)
_cell_angle_gamma                66.031(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3175(3)
_cell_length_b                   10.0431(4)
_cell_length_c                   15.1272(6)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.0840
_cell_measurement_theta_min      2.9570
_cell_volume                     1267.56(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_details
;
  1 omega -124.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000    0.0000 -120.0000 171

  2 omega  -50.00   32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   30.0000 82

  3 omega -123.00  -34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  178.0000 -180.0000 89

  4 omega   76.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   57.0000  120.0000 28

  5 omega   21.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   38.0000   90.0000 90

  6 omega   16.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   57.0000  120.0000 36

  7 omega   23.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   38.0000 -180.0000 52

  8 omega   16.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   77.0000    0.0000 62

  9 omega   62.00  123.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488  178.0000 -180.0000 61

 10 omega   11.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   77.0000   90.0000 36

 11 omega   11.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   77.0000  -60.0000 45

 12 omega   59.00  123.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488  178.0000  -60.0000 64

 13 omega   13.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   77.0000  150.0000 54

 14 omega   11.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9488   77.0000 -150.0000 95

 15 omega   89.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   45.0000  -30.0000 49

 16 omega   85.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000   60.0000 29

 17 omega   49.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093 -125.0000  -60.0000 63

 18 omega   31.00   90.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093  -94.0000  -30.0000 59

 19 omega   85.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000 -120.0000 27

 20 omega  122.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000   90.0000 28

 21 omega   86.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   62.0000 -171.9260 90

 22 omega   90.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   45.0000  -90.0000 32

 23 omega   86.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000  -60.0000 28

 24 omega   81.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000    0.0000 28

 25 omega  130.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000    0.0000 48

 26 omega   85.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000   90.0000 27

 27 omega   81.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  -90.0000 28

 28 omega   85.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000  120.0000 53

 29 omega   85.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000  150.0000 28

 30 omega   84.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000 -180.0000 28

 31 omega   81.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000   30.0000 70

 32 omega   81.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000 -120.0000 27

 33 omega   81.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000   90.0000 27

 34 omega  116.00  148.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  150.0000 32

 35 omega   89.00  174.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   45.0000 -120.0000 85

 36 omega   31.00   95.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093  -94.0000 -180.0000 64

 37 omega   81.00  107.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  150.0000 26

 38 omega   85.00  112.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000  -90.0000 27

 39 omega   32.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093  -94.0000  120.0000 61

 40 omega   86.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000    0.0000 25

 41 omega   85.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000  -30.0000 28

 42 omega   56.00   83.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093  -45.0000    0.0000 27

 43 omega   81.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000   60.0000 96

 44 omega   81.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  -60.0000 28

 45 omega   83.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  120.0000 27

 46 omega  115.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  120.0000 63

 47 omega   85.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000 -150.0000 35

 48 omega   85.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000 -180.0000 31

 49 omega   86.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   61.0000   30.0000 38

 50 omega   81.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  -30.0000 27

 51 omega  112.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   77.0000  -30.0000 64

 52 omega   32.00  105.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093  -94.0000   30.0000 73

 53 omega   84.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   64.0000  -81.8243 92

 54 omega   86.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      110.9093   65.0000  -24.3058 28
;
_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      0.0668248000
_diffrn_orient_matrix_UB_12      -0.0476076000
_diffrn_orient_matrix_UB_13      0.0961540000
_diffrn_orient_matrix_UB_21      0.1673276000
_diffrn_orient_matrix_UB_22      -0.0385513000
_diffrn_orient_matrix_UB_23      -0.0394173000
_diffrn_orient_matrix_UB_31      -0.0167120000
_diffrn_orient_matrix_UB_32      0.1592593000
_diffrn_orient_matrix_UB_33      -0.0007522000
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17086
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.981
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
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    1.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.2569
_exptl_crystal_size_mid          0.1754
_exptl_crystal_size_min          0.0286
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0669P)^2^+1.4721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3919
_reflns_number_total             4457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04350j2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7041472--7041483.cif.'
_cod_database_code               7041479
_chemical_oxdiff_formula         'C28 H34 Si3'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_shelx_res_checksum              88125
_shelxl_version_number           2014-3