From separation to photothermal conversion: selective crystallization of thorium from lanthanides.
Yang, Junpu; Bai, Yaoyao; Zhang, Guangtao; Ma, Jingqi; Lin, Jian; Chemical communications (Cambridge, England) 61 (2025) 10776–10779; doi:10.1039/d5cc02557e

data_7134701
_publ_section_title
;
 From separation to photothermal conversion: selective crystallization of
 thorium from lanthanides.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10776
_journal_page_last               10779
_journal_paper_doi               10.1039/d5cc02557e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C70 H38 O16 Th3, 2(H2 O)'
_chemical_formula_sum            'C70 H40 O18 Th3'
_chemical_formula_weight         1865.14
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.1790(10)
_cell_angle_beta                 95.315(2)
_cell_angle_gamma                90.783(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1687(4)
_cell_length_b                   11.9584(5)
_cell_length_c                   25.0200(9)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.696
_cell_volume                     3028.4(2)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90486
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    7.424
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         13892
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+3.9641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12702
_reflns_number_total             13892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02557e2.cif
_cod_data_source_block           th-pca
_cod_depositor_comments          'Adding full bibliography for 7134701.cif.'
_cod_database_code               7134701
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Th3-O11 \\sim Th3-O14
 with sigma of 0.02
 Th2-O12 \\sim Th2-O13
 with sigma of 0.02
 O12-C2 \\sim O13-C3
 with sigma of 0.02
 O11-C2 \\sim O14-C3
 with sigma of 0.02
 Th3-C2 \\sim Th3-C3
 with sigma of 0.04
 Th2-C2 \\sim Th2-C3
 with sigma of 0.04
 O12-O11 \\sim O13-O14
 with sigma of 0.04
3. Others
 Sof(C3)=Sof(H3)=Sof(O14)=Sof(O13)=1-FVAR(1)
 Sof(O12)=Sof(O11)=Sof(C2)=Sof(H2)=FVAR(1)
 Fixed Sof: O19(0.5) O22(0.5) O15(0.5) O21(0.5) O17(0.5) O18(0.5) O20(0.5)
 O16(0.5)
4.a Free rotating group:
 O23(H23A,H23B), O24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C35(H35), C44(H44), C19(H19), C56(H56), C1(H1), C72(H72),
 C69(H69), C71(H71), C28(H28), C36(H36), C45(H45), C7(H7), C12(H12), C14(H14),
 C62(H62), C20(H20), C57(H57), C70(H70), C2(H2), C40(H40), C29(H29), C51(H51),
 C10(H10), C67(H67), C30(H30), C49(H49), C52(H52), C61(H61), C66(H66), C9(H9),
 C26(H26), C25(H25), C13(H13), C39(H39), C48(H48), C53(H53), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              40358
_shelx_hkl_checksum              55887
_shelx_fab_checksum              24205
_olex2_submission_original_sample_id Th-pca
_olex2_submission_special_instructions 'No special instructions were received'