Separation of Benzene and Cyclohexane by Nonporous Adaptive Crystals of Hybrid[3]arene.
Zhou, Jiong; Yu, Guocan; Li, Qing; Wang, Mengbin; Huang, Feihe; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13548

data_4134047
_publ_section_title
;
 Separation of Benzene and Cyclohexane by Nonporous Adaptive Crystals of
 Hybrid[3]arene.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13548
_journal_year                    2020
_chemical_formula_sum            'C43 H48 O8'
_chemical_formula_weight         692.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.2250(10)
_cell_angle_beta                 105.9030(10)
_cell_angle_gamma                108.3520(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7525(3)
_cell_length_b                   13.2311(4)
_cell_length_c                   15.5424(4)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.94
_cell_volume                     1865.15(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11849
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.7220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                6307
_reflns_number_total             7373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b13548_si_002.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4134047