Isostructural rare-earth metal-organic frameworks for enhanced MTO product separation and efficient methane storage.
Du, Guo-Tong; Guo, Xin-Ai; Liu, Teng-Long; Li, Hong-Xin; Ma, Ya-Nan; Xue, Dong-Xu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10120–10127; doi:10.1039/d5dt00971e

data_7718836
_publ_section_title
;
 Isostructural rare-earth metal-organic frameworks for enhanced MTO
 product separation and efficient methane storage.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10120
_journal_page_last               10127
_journal_paper_doi               10.1039/d5dt00971e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H12 F4 N12 O15 Yb3'
_chemical_formula_sum            'C30 H12 F4 N12 O15 Yb3'
_chemical_formula_weight         1375.64
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.0155(3)
_cell_length_b                   27.0155(3)
_cell_length_c                   27.0155(3)
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      58.880
_cell_measurement_theta_min      3.272
_cell_volume                     19716.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5827
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        58.876
_diffrn_reflns_theta_max         58.876
_diffrn_reflns_theta_min         4.629
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.450
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0592 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.7733.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_description       block
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.715
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         770
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0681P)^2^+437.6541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                695
_reflns_number_total             770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00971e2.cif
_cod_data_source_block           b
_cod_depositor_comments          'Adding full bibliography for 7718836.cif.'
_cod_original_cell_volume        19716.9(7)
_cod_database_code               7718836
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.476
_shelx_estimated_absorpt_t_min   0.409
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C1_$31
 1.4 with sigma of 0.002
 N1-C1 = C1-N1_$14
 1.39 with sigma of 0.02
 C2-C3 = C3-C2_$14
 1.39 with sigma of 0.02
 N1-N1_$14
 2.408 with sigma of 0.04
 C2-C2_$14
 2.408 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C4 \\sim O2 \\sim O1 \\sim Yb1 \\sim F1: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
N1 \\sim C2 \\sim C3 \\sim C1: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O1 \\sim Yb1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29102
_shelx_hkl_checksum              78414
_shelx_fab_checksum              4924
_olex2_submission_special_instructions 'No special instructions were received'