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_7041475
_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 Cl3 Si3'
_chemical_formula_sum            'C28 H31 Cl3 Si3'
_chemical_formula_weight         558.15
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-11
_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                120
_cell_formula_units_Z            2
_cell_length_a                   10.1259(3)
_cell_length_b                   10.1259(3)
_cell_length_c                   15.3317(9)
_cell_measurement_reflns_used    42178
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      38.4920
_cell_measurement_theta_min      2.6450
_cell_volume                     1361.41(10)
_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 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9883
_diffrn_measurement_details
;
  1 omega  -19.00   68.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 87

  2 omega    6.00   34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   87.0000  156.5345 28

  3 omega  -20.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -99.0000 -180.0000 101

  4 omega    5.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   89.0000 -129.5473 28

  5 omega    8.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   83.0000   -8.5917 32

  6 omega  -30.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -38.0000 -180.0000 93

  7 omega    6.00   34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   87.0000   36.6002 28

  8 omega   22.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   57.0000    0.0000 87

  9 omega  -32.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -19.0000 -120.0000 110

 10 omega  -20.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -99.0000  -60.0000 101

 11 omega  -28.00   59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -57.0000   60.0000 87

 12 omega  -20.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -99.0000   30.0000 101

 13 omega   17.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   67.0000   47.3890 91

 14 omega   22.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   57.0000 -150.0000 87

 15 omega   12.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   77.0000  120.0000 97

 16 omega   15.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   71.0000  -78.7486 93

 17 omega  -20.00   40.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   60.0000 60

 18 omega   22.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   57.0000  -90.0000 87

 19 omega  -29.00   67.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -77.0000   60.0000 96

 20 omega  -30.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485  -38.0000  120.0000 93

 21 omega   15.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   70.0000 -169.4027 93

 22 omega   22.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   57.0000  150.0000 87

 23 omega    7.00   35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   86.0000   78.4468 28

 24 omega    6.00   34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2485   87.0000  -93.1556 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0077494000
_diffrn_orient_matrix_UB_12      -0.0594034000
_diffrn_orient_matrix_UB_13      0.0194198000
_diffrn_orient_matrix_UB_21      0.0607405000
_diffrn_orient_matrix_UB_22      0.0543539000
_diffrn_orient_matrix_UB_23      0.0261555000
_diffrn_orient_matrix_UB_31      -0.0529056000
_diffrn_orient_matrix_UB_32      -0.0081754000
_diffrn_orient_matrix_UB_33      0.0328556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86809
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.483
_diffrn_reflns_theta_min         2.657
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.953
_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    1.362
_exptl_crystal_description       fragment
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3349
_exptl_crystal_size_mid          0.2532
_exptl_crystal_size_min          0.1438
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.5502P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4491
_reflns_number_total             4796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04350j2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7041472--7041483.cif.'
_cod_original_cell_volume        1361.41(11)
_cod_database_code               7041475
_chemical_oxdiff_formula         'C28 H31 Cl3 Si3'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_res_checksum              34338
_shelxl_version_number           2013-2