A molecular-sized tunnel-porous crystal with a ratchet gear structure and its one-way guest-molecule transportation property.
Kataoka, Keisuke; Yasumoto, Tetsuaki; Manabe, Yousuke; Sato, Hiroyasu; Yamano, Akihito; Katagiri, Toshimasa; Nanoscale 5 (2013) 1298–1300; doi:10.1039/c2nr30880k

data_1514867
_publ_section_title
;
 A molecular-sized tunnel-porous crystal with a ratchet gear structure and
 its one-way guest-molecule transportation property.
;
_journal_issue                   4
_journal_name_full               Nanoscale
_journal_page_first              1298
_journal_page_last               1300
_journal_paper_doi               10.1039/c2nr30880k
_journal_volume                  5
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 H14 F6 O6, 0.25(C14 H10)'
_chemical_formula_sum            'C21.5 H16.5 F6 O6'
_chemical_formula_weight         484.85
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.756(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.1176(10)
_cell_length_b                   5.17328(11)
_cell_length_c                   17.1353(12)
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.65
_cell_volume                     1072.31(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12752
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             495.00
_exptl_crystal_size_max          5.100
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.490
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1405 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     280
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1160P)^2^+0.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                3358
_reflns_number_total             3574
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2nr30880k.txt
_cod_data_source_block           HS006_Fluorescence
_cod_original_cell_volume        1072.30(13)
_cod_original_formula_sum        'C21.50 H16.50 F6 O6'
_cod_database_code               1514867