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_7041476
_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         'C40 H25 I3, 1.5(CHCl3)'
_chemical_formula_sum            'C41.5 H26.5 Cl4.5 I3'
_chemical_formula_weight         1065.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-14
_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                 102.9936(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4391(2)
_cell_length_b                   18.7068(3)
_cell_length_c                   26.9918(5)
_cell_measurement_reflns_used    55933
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.2830
_cell_measurement_theta_min      3.6560
_cell_volume                     7596.1(2)
_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 0.949
_diffrn_measured_fraction_theta_max 0.9474
_diffrn_measurement_details
;
  1 omega    8.00   33.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  120.0000 25

  2 omega  -50.00    0.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  120.0000 50

  3 omega  -48.00   28.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   30.0000 76

  4 omega  -48.00   33.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 81

  5 omega  -41.00   13.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 54

  6 omega   79.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 27

  7 omega   54.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 60

  8 omega   10.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   19.0000  -30.0000 110

  9 omega   23.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   60.0000 59

 10 omega   14.00   64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 50

 11 omega   14.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 95

 12 omega   13.00   79.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 66

 13 omega   23.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488 -125.0000 -180.0000 74

 14 omega   71.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 42

 15 omega   18.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000   90.0000 65

 16 omega   13.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  150.0000 64

 17 omega   13.00   47.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 34

 18 omega   14.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 60

 19 omega   30.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  -99.0000  -30.0000 51

 20 omega   81.00  166.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 85

 21 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

 22 omega   84.00  110.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000   77.6263 26

 23 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 26

 24 omega   83.00  109.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   70.0000  117.6535 26

 25 omega   42.00   99.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -120.0000 57

 26 omega   85.00  156.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 71

 27 omega   41.00  121.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 80

 28 omega   89.00  117.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 28

 29 omega  146.00  172.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 26

 30 omega   44.00  129.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -30.0000 85

 31 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

 32 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000 -130.4059 26

 33 omega   83.00  164.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   70.0000 -135.1860 81

 34 omega   87.00  115.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   54.0000   74.9292 28

 35 omega  110.00  177.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 67

 36 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 26

 37 omega   87.00  157.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   53.0000   -8.7378 70

 38 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

 39 omega   43.00   89.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 46

 40 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 26

 41 omega  116.00  142.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

 42 omega  143.00  171.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 28

 43 omega   41.00  140.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -120.0000 99

 44 omega   82.00  178.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000   -5.7297 96

 45 omega   84.00  152.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   65.0000  103.2402 68

 46 omega   85.00  177.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 92

 47 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

 48 omega  123.00  168.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 45

 49 omega   81.00  118.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 37

 50 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 26

 51 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 26

 52 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

 53 omega   82.00  108.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000  174.8904 26

 54 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 26

 55 omega   81.00  178.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

 56 omega   31.00  109.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 78

 57 omega  118.00  174.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 56

 58 omega   86.00  122.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 36

 59 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

 60 omega   81.00  176.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 95

 61 omega   85.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 26

 62 omega   85.00  160.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 75

 63 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000  -72.2663 26

 64 omega   81.00  107.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000   82.4911 26

 65 omega   84.00  110.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000   56.8401 26

 66 omega   94.00  122.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 28

 67 omega   84.00  111.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000  158.1195 27
;
_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      0.0094743000
_diffrn_orient_matrix_UB_12      -0.0765352000
_diffrn_orient_matrix_UB_13      -0.0188674000
_diffrn_orient_matrix_UB_21      0.0979840000
_diffrn_orient_matrix_UB_22      0.0147915000
_diffrn_orient_matrix_UB_23      0.0000139000
_diffrn_orient_matrix_UB_31      0.0278579000
_diffrn_orient_matrix_UB_32      -0.0259952000
_diffrn_orient_matrix_UB_33      0.0555596000
_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  0.1130
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            130209
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.530
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.171
_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    1.863
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.1575
_exptl_crystal_size_mid          0.0843
_exptl_crystal_size_min          0.0246
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0814P)^2^+11.5323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10614
_reflns_number_total             13060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04350j2.cif
_cod_data_source_block           compound16
_cod_depositor_comments
'Adding full bibliography for 7041472--7041483.cif.'
_cod_original_formula_sum        'C41.50 H26.50 Cl4.50 I3'
_cod_database_code               7041476
_chemical_oxdiff_formula         'C83 H53 Cl9 I6 '
_diffrn_oxdiff_twin_integration_method simultaneous
_shelx_res_checksum              88073
_shelxl_version_number           2014-3