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_4518559
_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            'C50 H31 Li2 N2 O12 Zn2'
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_cell_length_c                   18.3643(3)
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_cell_measurement_temperature    150(2)
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0153
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_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
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_refine_diff_density_rms         0.088
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+9.9664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1403
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_reflns_number_gt                5368
_reflns_number_total             5857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mxylene.cif
_cod_data_source_block           Er070
_cod_depositor_comments
'Adding full bibliography for 4518556--4518560.cif.'
_cod_original_cell_volume        5191.19(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518559
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              18668
_shelx_hkl_checksum              49431