Separation of Monochlorotoluene Isomers by Nonporous Adaptive Crystals of Perethylated Pillar[5]arene and Pillar[6]arene.
Wang, Mengbin; Zhou, Jiong; Li, Errui; Zhou, Yujuan; Li, Qing; Huang, Feihe; Journal of the American Chemical Society 141 (2019) 17102–17106; doi:10.1021/jacs.9b09988

data_4127861
_publ_section_title
;
 Separation of Monochlorotoluene Isomers by Nonporous Adaptive Crystals of
 Perethylated Pillar[5]arene and Pillar[6]arene.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17102
_journal_page_last               17106
_journal_paper_doi               10.1021/jacs.9b09988
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C73 H92 Cl O12'
_chemical_formula_weight         1196.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.310(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.607(3)
_cell_length_b                   12.917(3)
_cell_length_c                   22.363(5)
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.08
_cell_volume                     3352.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20867
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1174P)^2^+0.5282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                3177
_reflns_number_total             6147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b09988_si_003.cif
_cod_data_source_block           a
_cod_original_cell_volume        3351.9(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4127861