Interlocked Chiral Nanotubes Assembled from Quintuple Helices
Yong Cui; Suk Joong Lee; Wenbin Lin; Journal of the American Chemical Society 125 (2003) 6014–6015; doi:10.1021/ja029926s

data_4113749
_publ_section_title
;
 Interlocked Chiral Nanotubes Assembled from Quintuple Helices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6014
_journal_page_last               6015
_journal_paper_doi               10.1021/ja029926s
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C54 H67 N5 Ni O12'
_chemical_formula_weight         1036.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.098(5)
_cell_length_b                   38.098(5)
_cell_length_c                   9.4700(19)
_cell_measurement_temperature    293(2)
_cell_volume                     13745(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1350
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            78226
_diffrn_reflns_theta_full        22.52
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.333
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_F_000             4400
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9005
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.002
_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          0.2691
_refine_ls_wR_factor_ref         0.3109
_reflns_number_gt                5188
_reflns_number_total             9005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029926ssi20021226_043404_1.cif
_cod_data_source_block           compound1
_cod_database_code               4113749