Structure, spectral, thermal, and magnetic properties, and hydrolytic stability of three novel fluorinated MOFs based on Ho(iii), Dy(iii), and Yb(iii) ions
Princík, Dávid; Zeleňák, Vladimír; Gyepes, Róbert; Čižmár, Erik; Zeleňáková, Adriána; Zelenková, Gabriela; Elečko, Ján; New Journal of Chemistry 50 (2026) 5334–5352; doi:10.1039/D5NJ04235F

data_7064299
_publ_section_title
;
 Structure, spectral, thermal, and magnetic properties, and hydrolytic
 stability of three novel fluorinated MOFs based on Ho(iii), Dy(iii), and
 Yb(iii) ions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5334
_journal_page_last               5352
_journal_paper_doi               10.1039/D5NJ04235F
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C36 H18 F12 O12 Yb2, C4 H9 N O, C3 H7 N O'
_chemical_formula_sum            'C43 H34 F12 N2 O14 Yb2'
_chemical_formula_weight         1376.80
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.827(2)
_cell_angle_beta                 97.524(2)
_cell_angle_gamma                101.728(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0141(8)
_cell_length_b                   14.6271(15)
_cell_length_c                   21.274(2)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.0909
_cell_measurement_theta_min      2.6443
_cell_measurement_wavelength     0.71073
_cell_volume                     2315.9(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10395
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_target            Mo
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Sevvana, M., Ruf, M., Us\'on, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10395
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0138P)^2^+4.6084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9730
_reflns_number_total             10395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04235f2.cif
_cod_data_source_block           dp_1184_yb5l
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064298--7064299.cif.
;
_cod_database_code               7064299
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.637
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_shelx_res_checksum              95555