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_1576033
_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            'C51.43 O18.29 Zr3.43'
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_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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_cell_angle_gamma                90
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_cell_length_c                   40.3544(4)
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_cell_volume                     10738.9(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'pilatus DECTRIS 6M'
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_diffrn_radiation_wavelength     0.82653
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.048
_diffrn_source                   synchrotron
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7726
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_refine_ls_R_factor_all          0.1057
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4689
_reflns_number_total             7726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05365j3.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1576030--1576035.cif.'
_cod_database_code               1576033
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.981
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              40276