A uranyl-based metal-organic framework featuring an eight-connected U<sub>4</sub>L<sub>2</sub> cage for guest capture.
Deng, Shuang; Huang, Zhi-Wei; Fu, Xuan; Zhou, Zhi-Heng; Guo, Zhi-Ren; Mei, Lei; Yu, Ji-Pan; Zhu, Yan-Qiu; Wang, Nan-Nan; Hu, Kong-Qiu; Shi, Wei-Qun; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6239–6245; doi:10.1039/d5dt00307e

data_7718321
_publ_section_title
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 A uranyl-based metal-organic framework featuring an eight-connected
 U<sub>4</sub>L<sub>2</sub> cage for guest capture.
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_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6239
_journal_page_last               6245
_journal_paper_doi               10.1039/d5dt00307e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C51 H36 N6 O16 U2, 38[C3NOH7]'
_chemical_formula_sum            'C165 H302 N44 O54 U2'
_chemical_formula_weight         4242.55
_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_Hall           '-P 4ac 2ac'
_space_group_name_H-M_alt        'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-02-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-02-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.072(2)
_cell_length_b                   39.072(2)
_cell_length_c                   28.851(3)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      48.476
_cell_measurement_theta_min      3.265
_cell_volume                     44045(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'CMOS PHOTON 100 detector'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0955
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            205417
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        50.511
_diffrn_reflns_theta_max         50.511
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.7019.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             17728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         11860
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+64.7432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7008
_reflns_number_total             11860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00307e2.cif
_cod_data_source_block           ihep_50
_cod_depositor_comments          'Adding full bibliography for 7718321.cif.'
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               7718321
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.534
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 U1-O1 = U1-O2
 1.75 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C22(H22A,H22B), C25(H25A,H25B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C5(H5), C9(H9), C10(H10), C12(H12), C19(H19),
 C18(H18), C16(H16), C20(H20), C13(H13)
5.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C6,C5,C26), C15(C19,C18,C17,C16,C20)
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_smtbx_masks_special_details
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A solvent mask was calculated and 12743 electrons were 
found in a volume of 36433\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
38[C3NOH7] and 2[C2H8N] per Asymmetric Unit 
which account for 12592 electrons 
per unit cell.
;
_shelx_res_checksum              60307
_shelx_hkl_checksum              21018
_shelx_fab_checksum              22097
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'