Metal-Organic Frameworks for Highly Selective Separation of Xylene Isomers and Single-Crystal X-ray Study of Aromatic Guest-Host Inclusion Compounds.
Sapianik, Aleksandr A.; Dudko, Evgeny R.; Kovalenko, Konstantin A.; Barsukova, Marina O.; Samsonenko, Denis G.; Dybtsev, Danil N.; Fedin, Vladimir P.; ACS applied materials & interfaces 13 (2021) 14768–14777; doi:10.1021/acsami.1c02812

data_4518558
_publ_section_title
;
 Metal-Organic Frameworks for Highly Selective Separation of Xylene
 Isomers and Single-Crystal X-ray Study of Aromatic Guest-Host Inclusion
 Compounds.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14768
_journal_page_last               14777
_journal_paper_doi               10.1021/acsami.1c02812
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C54 H36 Li2 N2 O12 Zn2'
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_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 120.276(10)
_cell_angle_gamma                90
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_cell_length_a                   19.203(4)
_cell_length_b                   16.959(2)
_cell_length_c                   18.490(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.9
_cell_volume                     5200.2(16)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18752
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         31.014
_diffrn_reflns_theta_min         1.917
_diffrn_source                   synchrotron
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       needle
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.583
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_refine_ls_extinction_coef       0.0079(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     547
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0980P)^2^+6.2274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4913
_reflns_number_total             5932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pxylene.cif
_cod_data_source_block           czl11
_cod_depositor_comments
'Adding full bibliography for 4518556--4518560.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518558
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              9527
_shelx_hkl_checksum              38602