A nonsymmetric Dy<sub>2</sub> single-molecule magnet with two relaxation processes triggered by an external magnetic field: a theoretical and integrated EPR study of the role of magnetic-site dilution.
Lalioti, Nikolia; Nastopoulos, Vassilis; Panagiotou, Nikos; Tasiopoulos, Anastasios; Ioannidis, Nikolaos; van Slageren, Joris; Zhang, Peng; Rajaraman, Gopalan; Swain, Abinash; Tangoulis, Vassilis; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1985–1994; doi:10.1039/d1dt04089h

data_7709226
_publ_section_title
;
 A nonsymmetric Dy<sub>2</sub> single-molecule magnet with two relaxation
 processes triggered by an external magnetic field: a theoretical and
 integrated EPR study of the role of magnetic-site dilution.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1985
_journal_page_last               1994
_journal_paper_doi               10.1039/d1dt04089h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C73 H58 Dy0.14 O13 Y1.86, C H4 O'
_chemical_formula_sum            'C74 H62 Dy0.14 O14 Y1.86'
_chemical_formula_weight         1363.18
_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   mixed
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_audit_update_record
;
2021-08-04 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                78.186(3)
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_cell_angle_gamma                72.605(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1868(4)
_cell_length_b                   16.0404(6)
_cell_length_c                   18.6620(6)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    107.7(6)
_cell_measurement_theta_max      73.288
_cell_measurement_theta_min      4.406
_cell_volume                     3067.2(2)
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_computing_molecular_graphics
;
PLATON (Spek, 2009); MERCURY (Macrae et al. 2020);
DIAMOND (Brandenburg, 2005)
;
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_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      107.7(6)
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'Oxford Diffraction SuperNova with Atlas CCD detector'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -22
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1399
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+2.8237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
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_reflns_number_gt                9158
_reflns_number_total             11053
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7709225--7709226.cif.'
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