Synthetic approaches for accessing rare-earth analogues of UiO-66.
Donnarumma, P. Rafael; Frojmovic, Sahara; Marino, Paola; Bicalho, Hudson A.; Titi, Hatem M.; Howarth, Ashlee J.; Chemical communications (Cambridge, England) 57 (2021) 6121–6124; doi:10.1039/d1cc01552d

data_7128321
_publ_section_title
;
 Synthetic approaches for accessing rare-earth analogues of UiO-66.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6121
_journal_page_last               6124
_journal_paper_doi               10.1039/d1cc01552d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C24 H12 O16 Tm3'
_chemical_formula_weight         1063.13
_chemical_name_systematic
catena-[bis(m-hydroxo)-bis(m-oxo)-tris(m-terephthalato)-tri-Thulium]
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    492
_cell_measurement_temperature    253(2)
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_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_number            43503
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    10.408
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             3928
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethylacetamide'
_exptl_crystal_size_max          0.050
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_refine_diff_density_max         1.092
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         539
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+293.7238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                492
_reflns_number_total             539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01552d2.cif
_cod_data_source_block           AH59
_cod_depositor_comments          'Adding full bibliography for 7128321.cif.'
_cod_original_cell_volume        9603(2)
_cod_database_code               7128321
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.681
_shelx_res_checksum              40626
_shelx_hkl_checksum              79441
_shelx_fab_checksum              78609