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_7041473
_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         'C25 H22'
_chemical_formula_sum            'C25 H22'
_chemical_formula_weight         322.42
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-21
_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                99.9308(15)
_cell_angle_beta                 94.5032(15)
_cell_angle_gamma                97.3754(16)
_cell_formula_units_Z            4
_cell_length_a                   8.75501(19)
_cell_length_b                   12.8417(2)
_cell_length_c                   16.3598(3)
_cell_measurement_reflns_used    16180
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0400
_cell_measurement_theta_min      3.5280
_cell_volume                     1787.21(6)
_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      air
_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 0.9998
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details
;
  1 omega  -38.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 71

  2 omega  -64.00   29.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -120.0000 93

  3 omega   14.00   50.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 36

  4 omega   14.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   90.0000 101

  5 omega   20.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -120.0000 48

  6 omega   14.00   41.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -150.0000 27

  7 omega   13.00   45.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 32

  8 omega   55.00  101.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -30.0000 46

  9 omega   14.00   80.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   30.0000 66

 10 omega   82.00  124.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000   60.0000 42

 11 omega   87.00  113.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -120.0000 26

 12 omega    2.00   67.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  -99.0000   90.0000 65

 13 omega   18.00   53.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -30.0000 35

 14 omega   57.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000 -120.0000 32

 15 omega   83.00  113.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 30

 16 omega   96.00  126.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000 -120.0000 30

 17 omega   57.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -150.0000 58

 18 omega   54.00   81.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 27

 19 omega   24.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000 -150.0000 75

 20 omega   81.00  172.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 91

 21 omega   37.00  102.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 65

 22 omega  132.00  166.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   75.0000  -76.2844 34

 23 omega   42.00   97.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 55

 24 omega   31.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 77

 25 omega   82.00  107.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 25

 26 omega   85.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 27

 27 omega   81.00  109.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 28

 28 omega   41.00   97.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 56

 29 omega   81.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 27

 30 omega   81.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 27

 31 omega   86.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 25

 32 omega   81.00  109.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   75.0000  -76.2844 28

 33 omega   82.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000 -173.6747 26

 34 omega   85.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 27

 35 omega   86.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 25

 36 omega  153.00  178.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 25

 37 omega   81.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 27

 38 omega   85.00  124.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 39

 39 omega   85.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 26

 40 omega   83.00  108.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000   -3.0671 25

 41 omega   81.00  177.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 96

 42 omega   74.00  119.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 45

 43 omega   81.00  159.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 78

 44 omega   81.00  178.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

 45 omega   85.00  116.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 31

 46 omega   81.00  107.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

 47 omega  140.00  166.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 26

 48 omega   81.00  107.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 26

 49 omega   85.00  164.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 79

 50 omega   89.00  152.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 63

 51 omega   44.00  122.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 78

 52 omega   85.00  169.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 84

 53 omega   49.00  105.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 56

 54 omega  128.00  156.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 28

 55 omega   85.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

 56 omega   33.00   90.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 57

 57 omega   81.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000 -167.5388 31

 58 omega   84.00  157.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   64.0000  126.6685 73

 59 omega   81.00  178.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   55.2604 97

 60 omega   86.00  160.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   58.0000 -169.7303 74
;
_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      0.0171970000
_diffrn_orient_matrix_UB_12      0.0808854000
_diffrn_orient_matrix_UB_13      -0.0593058000
_diffrn_orient_matrix_UB_21      0.0984885000
_diffrn_orient_matrix_UB_22      0.0823050000
_diffrn_orient_matrix_UB_23      0.0702649000
_diffrn_orient_matrix_UB_31      0.1477297000
_diffrn_orient_matrix_UB_32      -0.0428091000
_diffrn_orient_matrix_UB_33      -0.0279827000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31757
_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         71.994
_diffrn_reflns_theta_min         2.757
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.916
_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    1.198
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.3178
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0463P)^2^+0.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6211
_reflns_number_total             7020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04350j2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7041472--7041483.cif.'
_cod_original_cell_volume        1787.22(6)
_cod_database_code               7041473
_chemical_oxdiff_formula         'C25 H22'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              73111
_shelxl_version_number           2014-3