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_4113750
_publ_section_title
;
 Interlocked Chiral Nanotubes Assembled from Quintuple Helices
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_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            'C58 H72 N4 Ni O15'
_chemical_formula_weight         1123.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 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                   38.031(5)
_cell_length_b                   38.031(5)
_cell_length_c                   9.4952(19)
_cell_measurement_temperature    293(2)
_cell_volume                     13733(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39999
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.341
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             4768
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1479
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+21.3719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3440
_refine_ls_wR_factor_ref         0.3616
_reflns_number_gt                7044
_reflns_number_total             8919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029926ssi20021226_043404_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        13734(4)
_cod_database_code               4113750