A stable yttrium-based metal-organic framework built on ladder building units for size-exclusion separation of hexane isomers.
Wang, Ying; Gai, Yan-Li; Zhou, Xin; Wang, Hao; Xiong, Kecai; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2428–2432; doi:10.1039/d5dt02828k

data_7720088
_publ_section_title
;
 A stable yttrium-based metal-organic framework built on ladder building
 units for size-exclusion separation of hexane isomers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2428
_journal_page_last               2432
_journal_paper_doi               10.1039/d5dt02828k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C40 H31 F3 O12 Y2'
_chemical_formula_sum            'C40 H31 F3 O12 Y2'
_chemical_formula_weight         940.492
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-09 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.285(4)
_cell_angle_beta                 100.595(3)
_cell_angle_gamma                98.311(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1732(7)
_cell_length_b                   14.7747(12)
_cell_length_c                   18.4363(16)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.46
_cell_measurement_theta_min      26.48
_cell_volume                     2153.6(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.9871
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26249
_diffrn_reflns_point_group_measured_fraction_full 0.9942
_diffrn_reflns_point_group_measured_fraction_max 0.9871
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.62
_diffrn_reflns_theta_min         5.50
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             946.367
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.9960
_refine_diff_density_min         -0.9099
_refine_diff_density_rms         0.1022
_refine_ls_d_res_high            0.8278
_refine_ls_d_res_low             8.0441
_refine_ls_goodness_of_fit_ref   1.0346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7854
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.0320
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+3.2319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6992
_reflns_number_total             7854
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02828k2.cif
_cod_data_source_block           2189_WY_0m
_cod_database_code               7720088
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Y1, Y2, F1, F2, O12A, O12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Y1 \\sim Y2 \\sim F1 \\sim F2 \\sim O12A \\sim O12B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(O12B)=1-FVAR(1)
 Sof(O12A)=FVAR(1)
 Fixed Sof: F3A(0.5) F3B(0.5) H36(0.5) H40(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C18(H18a,H18b), C26(H26a,H26b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C20(H20), C21(H21), C23(H23), C24(H24),
 C28(H28), C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40)
5.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'