Ligand-field symmetry and magneto-optical correlations in a luminescent Dy(III) single-molecule magnet
Kuppusamy, Senthil Kumar; Pachl, Christian; Jing, Zhaoyang; Paul, Sagar; Heinrich, Benoît; Fuhr, Olaf; Klyatskaya, Svetlana; Wernsdorfer, Wolfgang; Powell, Annie K.; Fink, Karin; Ruben, Mario; Dalton Transactions  (2026) –; doi:10.1039/D6DT00081A

data_7720307
_publ_section_title
;
 Ligand-field symmetry and magneto-optical correlations in a luminescent
 Dy(III) single-molecule magnet.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5448
_journal_page_last               5465
_journal_paper_doi               10.1039/d6dt00081a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C40 H36 Gd O8, C5 H12 N'
_chemical_formula_sum            'C45 H48 Gd N O8'
_chemical_formula_weight         888.09
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-04 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.550(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7028(3)
_cell_length_b                   19.5824(4)
_cell_length_c                   18.5070(5)
_cell_measurement_reflns_used    29757
_cell_measurement_temperature    180
_cell_measurement_theta_max      34.50
_cell_measurement_theta_min      1.85
_cell_volume                     4065.52(18)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
 488 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42305
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.675
_diffrn_reflns_theta_min         1.851
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.7761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         16326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10509
_reflns_number_total             16326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00081a2.cif
_cod_data_source_block           skr217
_cod_depositor_comments
'Adding full bibliography for 7720306--7720307.cif.'
_cod_database_code               7720307
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              3039
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   10.0
_stoe_evaluation_integration_b   0.1
_stoe_evaluation_integration_ems 0.012
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 93.2
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 69.4
_stoe_evaluation_lana_max_2theta_desired 69.4
_stoe_evaluation_lana_mean_redundancy 2.6
_stoe_evaluation_lana_number_refls_after_or 43065
_stoe_evaluation_lana_number_refls_outliers 4144
_stoe_evaluation_lana_number_refls_total 47209
_stoe_evaluation_lana_number_refls_unique 16727
_stoe_evaluation_lana_number_refls_written 43065
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
2Theta           6.9   14.3   21.7   29.1   36.5   43.9   51.3   58.7   66.1
<Resolution>    5.02   2.76   1.86   1.41   1.12   0.95   0.82   0.72   0.66
N(total)         322   1401   3038   5025   4916   7682   9070   9289   6466
<Redundancy>     3.3    3.8    3.7    3.6    2.5    2.8    2.7    2.3    1.9
Complet. [%%]    96.3   98.4   99.6   99.9   97.9   99.6   99.8   99.3   74.6
<I/sigma>      105.6   69.3   44.2   25.9   15.9    8.9    5.2    3.0    1.6
R(int)         0.018  0.013  0.015  0.018  0.024  0.035  0.058  0.090  0.146
;
_stoe_measurement_identifier     SKR217
_stoe_measurement_max_exposure_per_frame '10.0 s'
_stoe_measurement_mean_exposure_per_frame '10.0 s'
_stoe_measurement_min_exposure_per_frame '10.0 s'
_stoe_measurement_total_exposure_time '81 min'
_stoe_measurement_total_frame_number 488
_stoe_measurement_total_run_number 11
_stoe_measurement_tube_power     '49.8 W'