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_7231536
_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            'C34 H34 Cl2 N4 O6'
_chemical_formula_weight         665.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 108.636(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5127(11)
_cell_length_b                   7.1104(3)
_cell_length_c                   19.6874(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.97
_cell_measurement_theta_min      3.92
_cell_volume                     3118.9(2)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
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_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
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_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 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0147
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_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20154
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.763
_diffrn_reflns_theta_min         3.968
_diffrn_source                   'rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_max  0.8735
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prismatic
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0335
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+2.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3022
_reflns_number_total             3273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01101j2.cif
_cod_data_source_block           Crystal1
_cod_depositor_comments
'Adding full bibliography for 7231535--7231536.cif.'
_cod_database_code               7231536
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.801
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_shelx_res_checksum              66567