A Circularly Arranged Sextuple Triptycene Gear Molecule.
Ube, Hitoshi; Yamada, Ryo; Ishida, Jun-Ichi; Sato, Hiroyasu; Shiro, Motoo; Shionoya, Mitsuhiko; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b09439

data_4126664
_publ_section_title
;
 A Circularly Arranged Sextuple Triptycene Gear Molecule.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09439
_journal_year                    2017
_chemical_formula_moiety         'C210 H222 O6'
_chemical_formula_sum            'C210 H222 O6'
_chemical_formula_weight         2842.06
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   32.5048(4)
_cell_length_b                   32.5048(4)
_cell_length_c                   13.0046(2)
_cell_measurement_reflns_used    7923
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.69
_cell_measurement_theta_min      2.72
_cell_volume                     11899.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
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_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14328
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.659
_diffrn_reflns_theta_min         2.719
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4590.00
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3436
_refine_ls_wR_factor_ref         0.3545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2483
_reflns_number_total             2831
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7b09439_si_002.cif
_cod_data_source_block           HTpcPh
_cod_database_code               4126664
_shelx_res_checksum              88574
_shelx_hkl_checksum              29877