Aromatic single-walled organic nanotubes self-assembled from NH-bridged azacalix[2]triptycene[2]pyridine
Min Xue; Chuan-Feng Chen; Chem.Commun. 47 (2011) 2318–; doi:10.1039/c0cc04580b

data_7106001
_publ_section_title
;
 Aromatic single-walled organic nanotubes self-assembled from NH-bridged
 azacalix[2]triptycene[2]pyridine
;
_journal_name_full               Chem.Commun.
_journal_page_first              2318
_journal_paper_doi               10.1039/c0cc04580b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C81 H45 N15 O5'
_chemical_formula_weight         1308.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.87(3)
_cell_angle_beta                 80.27(3)
_cell_angle_gamma                79.76(3)
_cell_formula_units_Z            4
_cell_length_a                   17.478(4)
_cell_length_b                   20.112(4)
_cell_length_c                   22.165(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6957(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9589
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1450
_refine_ls_number_reflns         24494
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1474
_refine_ls_shift/su_max          0.988
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+10.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3610
_refine_ls_wR_factor_ref         0.3829
_reflns_number_gt                19000
_reflns_number_total             24494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04580B.TXT
_cod_data_source_block           sa92a
_cod_original_cell_volume        6957(2)
_cod_database_code               7106001