Slow magnetic relaxation and strong magnetic coupling in the nitroxyl radical complexes of lanthanide(iii) with diamagnetic ground state (Ln = Lu, Eu).
Sorace, Lorenzo; Dmitriev, Alexey A.; Perfetti, Mauro; Vostrikova, Kira E.; Chemical science 16 (2024) 218–232; doi:10.1039/d4sc05035e

data_1573298
_publ_section_title
;
 Slow magnetic relaxation and strong magnetic coupling in the nitroxyl
 radical complexes of lanthanide(iii) with diamagnetic ground state (Ln =
 Lu, Eu).
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              218
_journal_page_last               232
_journal_paper_doi               10.1039/d4sc05035e
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C15 H16 Eu N6 O11'
_chemical_formula_sum            'C15 H16 Eu N6 O11'
_chemical_formula_weight         608.30
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6390(10)
_cell_angle_gamma                90
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_cell_length_a                   10.0737(2)
_cell_length_b                   16.5107(4)
_cell_length_c                   12.7562(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.2244
_cell_measurement_theta_min      2.3122
_cell_volume                     2052.79(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         39.421
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    3.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
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_refine_diff_density_max         2.424
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_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         12193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0342P)^2^+3.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7299
_reflns_number_total             12193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05035e2.cif
_cod_data_source_block           Eurad
_cod_depositor_comments
'Adding full bibliography for 1573298--1573299.cif.'
_cod_original_cell_volume        2052.78(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573298
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              66722
_shelx_hkl_checksum              83872