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_7720306
_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 Dy O8, C5 H12 N'
_chemical_formula_sum            'C45 H48 Dy N O8'
_chemical_formula_weight         893.34
_chemical_name_systematic        SKRINT004
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.67800(10)
_cell_length_b                   19.6010(2)
_cell_length_c                   18.4713(2)
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    180
_cell_measurement_theta_max      28.2700
_cell_measurement_theta_min      2.6990
_cell_volume                     4056.86(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -90.00  90.00   1.00  150.60    --    0.00 180.00 168.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0574779000
_diffrn_orient_matrix_UB_12      0.0001698000
_diffrn_orient_matrix_UB_13      -0.0058518000
_diffrn_orient_matrix_UB_21      0.0215819000
_diffrn_orient_matrix_UB_22      -0.0213033000
_diffrn_orient_matrix_UB_23      0.0319927000
_diffrn_orient_matrix_UB_31      -0.0153687000
_diffrn_orient_matrix_UB_32      -0.0292479000
_diffrn_orient_matrix_UB_33      -0.0233310000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.522
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8330
_reflns_number_total             8939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00081a2.cif
_cod_data_source_block           skrint004
_cod_depositor_comments
'Adding full bibliography for 7720306--7720307.cif.'
_cod_original_cell_volume        4056.85(7)
_cod_database_code               7720306
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Dy C H N O'
_shelx_estimated_absorpt_t_max   0.739
_shelx_estimated_absorpt_t_min   0.618
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1D,H1E), C44(H44A,H44B), C45(H45A,H45B), C43(H43A,H43B), C42(H42A,H42B),
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C33(H33), C6(H6), C13(H13), C36(H36), C23(H23), C3(H3), C37(H37),
 C20(H20), C26(H26), C16(H16), C30(H30), C10(H10), C19(H19), C39(H39), C38(H38),
  C27(H27), C18(H18), C17(H17), C7(H7), C28(H28), C29(H29), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              3445
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.916