Separation of p-xylene from aromatic compounds through specific inclusion by acyclic host molecule
Kawahata, Masatoshi; Hyodo, Tadashi; Tominaga, Masahide; Yamaguchi, Kentaro; CrystEngComm 20 (2018) 5667–; doi:10.1039/C8CE01101J

data_7231535
_publ_section_title
;
 Separation of p-xylene from aromatic compounds through specific inclusion
 by acyclic host molecule
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5667
_journal_paper_doi               10.1039/C8CE01101J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C38 H39 Cl2 N4 O6'
_chemical_formula_weight         718.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.054(2)
_cell_angle_beta                 101.999(2)
_cell_angle_gamma                98.839(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7680(5)
_cell_length_b                   12.2601(6)
_cell_length_c                   13.3043(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.38
_cell_measurement_theta_min      3.70
_cell_volume                     1675.71(14)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22483
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.703
_diffrn_reflns_theta_min         3.440
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.8856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5948
_reflns_number_total             6810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01101j2.cif
_cod_data_source_block           Crystal1-p-xylene
_cod_depositor_comments
'Adding full bibliography for 7231535--7231536.cif.'
_cod_database_code               7231535
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              1661