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_7064298
_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         'C55.42 H33.58 F18 Ho2 N2 O14 [+ solvent]'
_chemical_formula_sum            'C60.6 H46.7 F18 Ho2 N3.5 O15.5'
_chemical_formula_weight         1743.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-02-18 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.603(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9849(17)
_cell_length_b                   14.7321(13)
_cell_length_c                   31.121(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      79.1072
_cell_measurement_theta_min      2.4564
_cell_measurement_wavelength     1.54178
_cell_volume                     8242.4(13)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            121248
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.670
_diffrn_reflns_theta_min         2.458
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_target            Cu
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             3419
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         17662
_refine_ls_number_restraints     1873
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+15.2203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15020
_reflns_number_total             17662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04235f2.cif
_cod_data_source_block           dp_1251_ho5l_sq
_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_original_cell_volume        8242.5(13)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C60.60 H46.70 F18 Ho2 N3.50 O15.50'
_cod_database_code               7064298
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.707
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_shelx_res_checksum              8960
_shelx_fab_checksum              44035