Slow magnetic relaxation in a heteroleptic anilate-based Dy<sup>III</sup> metal-organic framework.
Oggianu, Mariangela; Bertolotti, Federica; Manna, Fabio; Congiu, Francesco; Cappai, Antonio; Melis, Claudio; Concas, Giorgio; Avarvari, Narcis; Masciocchi, Norberto; Mercuri, Maria Laura; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14265–14271; doi:10.1039/d4dt01979b

data_7716705
_publ_section_title
;
 Slow magnetic relaxation in a heteroleptic anilate-based Dy<sup>III</sup>
 metal-organic framework.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14265
_journal_page_last               14271
_journal_paper_doi               10.1039/d4dt01979b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C11 H8 Cl F2 N O10 Tb'
_chemical_formula_sum            'C11 H8 Cl F2 N O10 Tb'
_chemical_formula_weight         546.55
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-10-10T15:40:28-00:00
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_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                95.724(4)
_cell_angle_beta                 99.786(5)
_cell_angle_gamma                90.157(5)
_cell_formula_units_Z            2
_cell_length_a                   5.1017(3)
_cell_length_b                   10.7630(6)
_cell_length_c                   14.8712(8)
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.815
_cell_measurement_theta_min      4.04
_cell_volume                     800.52(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6434
_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_full        71
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_diffrn_reflns_theta_min         3.031
_exptl_absorpt_coefficient_mu    24.02
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.42749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_description       needle
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3081
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0
_reflns_number_gt                2858
_reflns_number_total             3081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01979b2.cif
_cod_data_source_block           mo43b
_cod_depositor_comments          'Adding full bibliography for 7716705.cif.'
_cod_database_code               7716705
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19987
_shelx_hkl_checksum              37872