Synthesis and Structure of A Triptycene-Based Nanosized Molecular Cage
Chun Zhang; Chuan-Feng Chen; Journal of Organic Chemistry 72 (2007) 9339–9341; doi:10.1021/jo7017526

data_4023093
_publ_section_title
;
 Synthesis and Structure of A Triptycene-Based Nanosized Molecular Cage
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9339
_journal_page_last               9341
_journal_paper_doi               10.1021/jo7017526
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C136 H94'
_chemical_formula_sum            'C136 H94'
_chemical_formula_weight         1728.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.472(4)
_cell_angle_beta                 109.674(2)
_cell_angle_gamma                114.6330(10)
_cell_formula_units_Z            2
_cell_length_a                   18.417(3)
_cell_length_b                   20.223(3)
_cell_length_c                   21.134(3)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_cell_volume                     6185.7(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1748
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         21489
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.2579
_refine_ls_R_factor_gt           0.1505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3849
_refine_ls_wR_factor_ref         0.4404
_reflns_number_gt                8260
_reflns_number_total             21489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7017526-File004.cif
_cod_data_source_block           shelxl
_cod_database_code               4023093