A Homochiral Nanotubular Crystalline Framework of Metallomacrocycles for Enantioselective Recognition and Separation
Gao Li; Weibin Yu; Yong Cui; Journal of the American Chemical Society 130 (2008) 4582–4583; doi:10.1021/ja078317n

data_4107656
_publ_section_title
;
 A Homochiral Nanotubular Crystalline Framework of Metallomacrocycles for
 Enantioselective Recognition and Separation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4582
_journal_page_last               4583
_journal_paper_doi               10.1021/ja078317n
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C258 H324 N24 O18 Zn6'
_chemical_formula_weight         4441.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   45.0370(19)
_cell_length_b                   45.0370(19)
_cell_length_c                   10.3862(9)
_cell_measurement_temperature    273(2)
_cell_volume                     18244.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.648
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             7092
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    Geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         14160
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                8090
_reflns_number_total             14160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078317n-file003_2.cif
_cod_data_source_block           1-6pentanol
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4107656