Magneto-structural and theoretical insights into Ni<sub>2</sub>Dy<sub>2</sub> butterfly single-molecule magnets with diverse anionic co-ligands.
Panja, Anangamohan; Jagličić, Zvonko; Aravena, Daniel; Jana, Narayan Ch; Brandão, Paula; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4495–4508; doi:10.1039/d5dt02843d

data_7720028
_publ_section_title
;
 Magneto-structural and theoretical insights into
 Ni<sub>2</sub>Dy<sub>2</sub> butterfly single-molecule magnets with
 diverse anionic co-ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4495
_journal_page_last               4508
_journal_paper_doi               10.1039/d5dt02843d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C62 H60 Dy2 N6 Ni2 O16 S2'
_chemical_formula_sum            'C62 H60 Dy2 N6 Ni2 O16 S2'
_chemical_formula_weight         1651.70
_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     dual
_audit_creation_date             2025-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                67.037(3)
_cell_angle_beta                 76.289(2)
_cell_angle_gamma                64.293(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0156(3)
_cell_length_b                   11.4301(4)
_cell_length_c                   14.6227(4)
_cell_measurement_reflns_used    19018
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.6490
_cell_measurement_theta_min      2.0500
_cell_volume                     1522.34(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      1.00  72.00   0.50    7.87    --    3.98  32.00  27.00  142
  2  \w    -64.00   7.00   0.50    7.87    --    3.98 -32.00-131.00  142
  3  \w     -8.00  63.00   0.50    7.87    --   -4.60  32.00  27.00  142
  4  \w    -69.00 -34.00   0.50    7.87    --   -4.60 -32.00-131.00   70
  5  \w     18.00  65.00   0.50    7.87    --    3.98  57.00-180.00   94
  6  \w    -40.00  15.00   0.50    7.87    --   -4.60 -77.00 -90.00  110
  7  \w    -39.00  -3.00   0.50    7.87    --   -4.60 -77.00   0.00   72
  8  \w    -27.00  19.00   0.50    7.87    --   -4.60  77.00  90.00   92
  9  \w     -6.00  33.00   0.50    7.87    --   -4.60  37.00 120.00   78
 10  \w    -34.00   5.00   0.50    7.87    --   -4.60 -77.00-150.00   78
 11  \w     -6.00  31.00   0.50    7.87    --   -4.60 -99.00-120.00   74
 12  \w    -36.00  19.00   0.50    7.87    --   -4.60 -77.00  30.00  110
 13  \w    -10.00  25.00   0.50    7.87    --   -4.60 -99.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26435
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.596
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+4.8584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5261
_reflns_number_total             6288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_database_code               7720028
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.569
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C7(H7), C20(H20), C26(H26), C9(H9), C11(H11), C2(H2), C24(H24),
 C18(H18), C5(H5), C19(H19), C17(H17), C4(H4), C3(H3)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C30(H30A,H30B,
 H30C)
;
_shelx_res_checksum              42058
_shelx_hkl_checksum              40751
_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
;