Enhanced Xe/Kr separation via the pore size confinement effect of a microporous thorium-based metal-organic framework
Mi, Pinhong; Chen, Lixi; Li, Xiaoqi; Wang, Xia; Li, Guodong; Cheng, Liwei; Lu, Junhao; Zhang, Hailong; Wang, Yanlong; Wang, Shuao; Dalton Transactions  (2022) –; doi:10.1039/D2DT01903E

data_7711366
_publ_section_title
;
 Enhanced Xe/Kr separation via the pore size confinement effect of a
 microporous thorium-based metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01903E
_journal_year                    2022
_chemical_formula_moiety
'C24 H12 N4 O8 Th, 0.5[C3H7NO], 0.5[C2H6O], 5.5[H2O]'
_chemical_formula_sum            'C26.5 H29.5 N4.5 O14.5 Th'
_chemical_formula_weight         875.08
_chemical_name_common            Th-BPYDC-I
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                116.395(3)
_cell_angle_beta                 98.038(4)
_cell_angle_gamma                104.109(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2224(9)
_cell_length_b                   14.7467(13)
_cell_length_c                   14.9291(16)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.869
_cell_measurement_theta_min      2.452
_cell_volume                     1690.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_number            5870
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.376
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.131
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.0118(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0757P)^2^+31.8599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5403
_reflns_number_total             5870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01903e2.cif
_cod_data_source_block           thn2_1_0m
_cod_original_formula_sum        'C26.50 H29.50 N4.50 O14.50 Th'
_cod_database_code               7711366
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.468
_shelx_estimated_absorpt_t_min   0.347
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C16(H16), C18(H18), C21(H21), C23(H23)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 174 electrons were 
found in a volume of 752\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C3H7NO], 0.5[C2H6O] and 5.5[H2O] per Formula Unit 
which account for 176 electrons 
per unit cell.
;
_shelx_res_checksum              16874
_shelx_hkl_checksum              37022
_shelx_fab_checksum              10044
_olex2_submission_special_instructions 'No special instructions were received'