A robust thorium-organic framework as a bifunctional platform for iodine adsorption and Cr(VI) sensitization.
Fu, Yiran; Wang, Xue; Ju, Yu; Zheng, Zhaofa; Jian, Jie; Li, Zi-Jian; Jin, Chan; Wang, Jian-Qiang; Lin, Jian; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1177–1181; doi:10.1039/d2dt03623a

data_7712062
_publ_section_title
;
 A robust thorium-organic framework as a bifunctional platform for iodine
 adsorption and Cr(VI) sensitization.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1177
_journal_page_last               1181
_journal_paper_doi               10.1039/d2dt03623a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C80 H51 N2 O19 Th3, 6[C3H7NO], 4[H2O],1[NO3]'
_chemical_formula_sum            'C98 H101 N9 O32 Th3'
_chemical_formula_weight         2613.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.8550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.8616(9)
_cell_length_b                   26.5661(6)
_cell_length_c                   25.9164(6)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.468
_cell_measurement_theta_min      2.308
_cell_volume                     24742.4(10)
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            215420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.057
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         29042
_refine_ls_number_restraints     1647
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+171.3201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19542
_reflns_number_total             29042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03623a2.cif
_cod_data_source_block           Th-TCBPA
_cod_depositor_comments          'Adding full bibliography for 7712062.cif.'
_cod_database_code               7712062
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.573
_olex2_refinement_description
;
1. Restrained distances
 C39-C36
 1.51 with sigma of 0.02
 C38-C30 \\sim C30-C34
 with sigma of 0.02
 C31-C33 \\sim C33-C29
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Me refined with riding coordinates:
 C80(H80A,H80B,H80C)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C61(H61), C55(H55), C25(H25), C21(H21), C24(H24), C46(H46),
 C42(H42), C68(H68), C37(H37), C38(H38), C34(H34), C35(H35), C28(H28), C29(H29),
  C31(H31), C32(H32), C19(H19), C12(H12), C18(H18), C58(H58), C51(H51),
 C52(H52), C76(H76), C77(H77), C73(H73), C74(H74), C45(H45), C43(H43), C63(H63),
  C67(H67), C16(H16), C3(H3), C57(H57), C49(H49), C4(H4), C13(H13), C7(H7),
 C71(H71), C10(H10), C54(H54), C9(H9), C70(H70), C6(H6), C60(H60), C48(H48),
 C64(H64), C15(H15)
4.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C33,C34,C35), C27(C28,C29,C30,C31,C32), C75(C76,C77,C72,C73,C74)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              17696
_shelx_hkl_checksum              76745
_shelx_fab_checksum              98609
_olex2_submission_special_instructions 'No special instructions were received'