Linker desymmetrisation unlocks new topologies, defective clusters, and catalytic activity in zirconium- and rare-earth metal-organic frameworks.
Ortín-Rubio, Borja; Yang, Yunhui; Borrego-Marin, Emilio; Rostoll-Berenguer, Jaume; Vila, Carlos; Juanhuix, Judith; Imaz, Inhar; Navarro, Jorge A. R.; Maspoch, Daniel; Chemical science 16 (2025) 21600–21613; doi:10.1039/d5sc05365j

data_1576030
_publ_section_title
;
 Linker desymmetrisation unlocks new topologies, defective clusters, and
 catalytic activity in zirconium- and rare-earth metal-organic frameworks.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              21600
_journal_page_last               21613
_journal_paper_doi               10.1039/d5sc05365j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C44 H21 O16 Zr3'
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_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_source                   synchrotron
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.05
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_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^)+(0.1945P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7573
_reflns_number_total             11740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05365j3.cif
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_cod_depositor_comments
'Adding full bibliography for 1576030--1576035.cif.'
_cod_original_cell_volume        33821.4(9)
_cod_database_code               1576030
_shelx_shelxl_version_number     2019/3
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