Increased CO<sub>2</sub>/N<sub>2</sub> selectivity by stepwise fluorination in isoreticular ultramicroporous metal-organic frameworks.
Di, Tuo; Yoshida, Yukihiro; Otake, Ken-Ichi; Kitagawa, Susumu; Kitagawa, Hiroshi; Chemical science 15 (2024) 9641–9648; doi:10.1039/d4sc01525h

data_1571671
_publ_section_title
;
 Increased CO<sub>2</sub>/N<sub>2</sub> selectivity by stepwise
 fluorination in isoreticular ultramicroporous metal-organic frameworks.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9641
_journal_page_last               9648
_journal_paper_doi               10.1039/d4sc01525h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C26 H27 F N2 O8 Zn2'
_chemical_formula_weight         645.23
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    100(2)
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_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         3.742
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68183
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.944
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1538
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0601P)^2^+12.4497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1405
_reflns_number_total             1538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01525h2.cif
_cod_data_source_block           DMOF-1F
_cod_depositor_comments
'Adding full bibliography for 1571671--1571672.cif.'
_cod_original_cell_volume        4541.11(18)
_cod_database_code               1571671
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              24573
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