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_7709225
_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 Dy2 O13, C H4 O'
_chemical_formula_sum            'C74 H62 Dy2 O14'
_chemical_formula_weight         1500.23
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                78.035(4)
_cell_angle_beta                 75.762(4)
_cell_angle_gamma                72.617(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2128(4)
_cell_length_b                   16.0056(7)
_cell_length_c                   18.6715(9)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    106.8(2)
_cell_measurement_theta_max      73.106
_cell_measurement_theta_min      4.211
_cell_volume                     3067.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
PLATON (Spek, 2009); MERCURY (Macrae et al. 2020);
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      106.8(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         3.543
_diffrn_source                   'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11046
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+4.0531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9621
_reflns_number_total             11046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04089h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7709225--7709226.cif.'
_cod_database_code               7709225
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64388
_shelx_hkl_checksum              97816