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_7720029
_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         'C70 H70 Dy2 N4 Ni2 O16'
_chemical_formula_sum            'C70 H70 Dy2 N4 Ni2 O16'
_chemical_formula_weight         1665.72
_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   geom
_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                107.887(2)
_cell_angle_beta                 106.295(2)
_cell_angle_gamma                97.049(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1635(3)
_cell_length_b                   12.2232(3)
_cell_length_c                   13.2329(4)
_cell_measurement_reflns_used    13777
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      77.8500
_cell_measurement_theta_min      3.7050
_cell_volume                     1605.66(8)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_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    -63.00  27.00   0.50    0.12    --  -38.50  80.00  26.00  180
  2  \w    -16.00  75.00   0.50    0.12    --   49.56 -80.00 -97.00  182
  3  \w    103.00 173.00   0.50    0.61    --  107.46  80.00  26.00  140
  4  \w     42.00 132.00   0.50    0.61    --  107.46 -80.00 -97.00  180
  5  \w    -42.00  28.00   0.50    0.12    --  -38.50  37.00   0.00  140
  6  \w   -101.00 -23.00   0.50    0.12    --  -38.50 -64.00 126.73  156
  7  \w   -108.00 -33.00   0.50    0.12    --  -38.50 -19.00-180.00  150
  8  \w    -17.00  53.00   0.50    0.12    --   49.56 -37.00-180.00  140
  9  \w     38.00 113.00   0.50    0.12    --   49.56  57.00 120.00  150
 10  \w    -17.00  53.00   0.50    0.12    --   49.56 -37.00 -60.00  140
 11  \w     28.00  99.00   0.50    0.12    --   49.56-125.00-150.00  142
 12  \w     39.00 116.00   0.50    0.61    --  107.46 -15.00 -60.00  154
 13  \w    104.00 176.00   0.50    0.61    --  107.46  30.00-120.00  144
 14  \w     45.00 113.00   0.50    0.61    --  107.46-125.00-120.00  136
 15  \w    103.00 172.00   0.50    0.61    --  107.46  45.00 -30.00  138
 16  \w    103.00 172.00   0.50    0.61    --  107.46  45.00   0.00  138
 17  \w     45.00 113.00   0.50    0.61    --  107.46-125.00 -90.00  136
 18  \w     39.00 107.00   0.50    0.61    --  107.46 -94.00  60.00  136
 19  \w     45.00 121.00   0.50    0.61    --  107.46 -61.00-120.00  152
 20  \w     45.00 113.00   0.50    0.61    --  107.46-125.00-150.00  136
 21  \w     97.00 170.00   0.50    0.61    --  107.46 125.00 -90.00  146
 22  \w     43.00 112.00   0.50    0.61    --  107.46 -45.00 -60.00  138
 23  \w     39.00 116.00   0.50    0.61    --  107.46 -15.00  30.00  154
 24  \w     39.00 107.00   0.50    0.61    --  107.46 -94.00 -60.00  136
 25  \w     39.00 107.00   0.50    0.61    --  107.46 -94.00  90.00  136
 26  \w     43.00 112.00   0.50    0.61    --  107.46 -45.00 120.00  138
 27  \w     39.00 111.00   0.50    0.61    --  107.46 -30.00-150.00  144
 28  \w     43.00 112.00   0.50    0.61    --  107.46 -45.00   0.00  138
 29  \w     39.00 107.00   0.50    0.61    --  107.46 -94.00   0.00  136
 30  \w     45.00 113.00   0.50    0.61    --  107.46-125.00 -60.00  136
 31  \w     95.00 170.00   0.50    0.61    --  107.46  61.00 -30.00  150
 32  \w     39.00 111.00   0.50    0.61    --  107.46 -30.00  30.00  144
 33  \w   -101.00 -46.00   0.50    0.12    --  -38.50 -63.00  19.72  110
 34  \w   -102.00 -20.00   0.50    0.12    --  -38.50 -71.00 -52.45  164
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.177
_diffrn_reflns_theta_min         3.728
_exptl_absorpt_coefficient_mu    13.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45703
_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_density_diffrn    1.723
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+5.6055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6096
_reflns_number_total             6736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-5
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_database_code               7720029
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.345
_shelx_estimated_absorpt_t_min   0.173
_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
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C17(H17), C18(H18), C28(H28), C7(H7), C20(H20), C3(H3), C26(H26),
 C19(H19), C5(H5), C13(H13), C11(H11), C2(H2), C4(H4)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              36445
_shelx_hkl_checksum              79871
_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
;