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_7041474
_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         'C55 H52 Si3'
_chemical_formula_sum            'C55 H52 Si3'
_chemical_formula_weight         797.23
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-24
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.0972(2)
_cell_length_b                   27.0972(2)
_cell_length_c                   27.0972(2)
_cell_measurement_reflns_used    24928
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.7470
_cell_measurement_theta_min      3.2500
_cell_volume                     19896.3(3)
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_details
;
  1 omega  -47.00   14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   60.0000 61

  2 omega  -47.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 76

  3 omega  -64.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -120.0000 94

  4 omega -106.00  -10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000 -150.0000 96

  5 omega    2.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -99.0000  120.0000 70

  6 omega   65.00   92.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 27

  7 omega   38.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488 -125.0000  -30.0000 48

  8 omega   13.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -60.0000 41

  9 omega   14.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 79

 10 omega   62.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 49

 11 omega   14.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 31

 12 omega   18.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 41

 13 omega   13.00   80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 67

 14 omega   24.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   60.0000 39

 15 omega   20.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000   90.0000 92

 16 omega   16.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 26

 17 omega   41.00   98.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 57

 18 omega   85.00  162.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 77

 19 omega   83.00  162.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000  172.8209 79

 20 omega   85.00  176.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 91

 21 omega   85.00  112.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 27

 22 omega   31.00   83.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 52

 23 omega  137.00  176.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   49.0000   10.2334 39

 24 omega   44.00  109.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 65

 25 omega   85.00  110.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   66.0000   -1.0687 25

 26 omega   81.00   99.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 18
;
_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      0.0281191000
_diffrn_orient_matrix_UB_12      0.0483751000
_diffrn_orient_matrix_UB_13      -0.0102055000
_diffrn_orient_matrix_UB_21      0.0207253000
_diffrn_orient_matrix_UB_22      -0.0221599000
_diffrn_orient_matrix_UB_23      -0.0481012000
_diffrn_orient_matrix_UB_31      -0.0449094000
_diffrn_orient_matrix_UB_32      0.0200350000
_diffrn_orient_matrix_UB_33      -0.0284457000
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82503
_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         72.36
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   gaussian
_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)
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    1.065
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6784
_exptl_crystal_size_max          0.2015
_exptl_crystal_size_mid          0.1664
_exptl_crystal_size_min          0.1295
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3279
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1681P)^2^+14.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.2981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2483
_reflns_number_total             3279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04350j2.cif
_cod_data_source_block           compound17
_cod_depositor_comments
'Adding full bibliography for 7041472--7041483.cif.'
_cod_original_cell_volume        19896.3(5)
_cod_database_code               7041474
_chemical_oxdiff_formula         'C55 H52 Si3'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              81482
_shelxl_version_number           2014-3