Solvatomorphism, CO2 adsorption and luminescence properties of non-aromatic bis-hydroxamate-based metal–organic frameworks
Ushakov, Daniil A.; Ryadun, Alexey A.; Kovalenko, Konstantin A.; Kirilyuk, Igor A.; Demakov, Pavel A.; Fedin, Vladimir P.; CrystEngComm 27 (2025) 4699–4706; doi:10.1039/D5CE00383K

data_7250459
_publ_section_title
;
 Solvatomorphism, CO2 adsorption and luminescence properties of
 non-aromatic bis-hydroxamate-based metal--organic frameworks
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4699
_journal_page_last               4706
_journal_paper_doi               10.1039/D5CE00383K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C28 H52 N6 O16 Tb2'
_chemical_formula_weight         1046.59
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-02-26 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
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_cell_angle_gamma                115.253(4)
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_cell_length_b                   10.6052(5)
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_cell_measurement_reflns_used    8749
_cell_measurement_temperature    150(2)
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.315
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3718
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_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.5546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             3718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00383k2.cif
_cod_data_source_block           ud20-3_auto
_cod_depositor_comments
'Adding full bibliography for 7250459--7250460.cif.'
_cod_original_cell_volume        1013.11(8)
_cod_database_code               7250459
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.553
_shelx_res_checksum              75381