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_1576035
_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            'C147 H48 O47 Y9'
_chemical_formula_weight         3365.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_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.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   22.3625(4)
_cell_length_b                   22.3625(4)
_cell_length_c                   24.3563(12)
_cell_measurement_reflns_used    136392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.860
_cell_measurement_theta_min      0.972
_cell_volume                     10548.3(6)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'pilatus DECTRIS 6M'
_diffrn_measurement_method       ' phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            136392
_diffrn_reflns_point_group_measured_fraction_full 0.523
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.860
_diffrn_reflns_theta_min         0.972
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1657
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.393
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.17(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1224
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3014
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                4187
_reflns_number_total             4959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05365j3.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 1576030--1576035.cif.'
_cod_database_code               1576035
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.983
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              12662