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_7720026
_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         'C72 H74 Dy2 N4 Ni2 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H80 Dy2 N6 Ni2 O18'
_chemical_formula_weight         1807.88
_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                65.386(2)
_cell_angle_beta                 88.710(2)
_cell_angle_gamma                80.896(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1086(3)
_cell_length_b                   12.5027(2)
_cell_length_c                   14.5057(3)
_cell_measurement_reflns_used    21908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5400
_cell_measurement_theta_min      1.8410
_cell_volume                     1806.41(7)
_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 0.974
_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    -19.00  31.00   0.50    1.13    --    3.51 -93.00 176.00  100
  2  \w    -20.00  25.00   0.50    1.13    --   -4.14 -93.00 176.00   90
  3  \w    -15.00  38.00   0.50    1.13    --    3.51 -99.00  30.00  106
  4  \w     -7.00  65.00   0.50    1.13    --    3.51  57.00 150.00  144
  5  \w    -45.00 -17.00   0.50    1.13    --    3.51 -37.00-120.00   56
  6  \w    -13.00  13.00   0.50    1.13    --    3.51 -99.00-180.00   52
  7  \w     28.00  60.00   0.50    1.13    --   -4.14  37.00 -60.00   64
  8  \w    -15.00  29.00   0.50    1.13    --   -4.14 -99.00-150.00   88
  9  \w      3.00  31.00   0.50    1.13    --   -4.14 -99.00 -60.00   56
 10  \w    -41.00  18.00   0.50    1.13    --   -4.14 -77.00-120.00  118
 11  \w    -12.00  19.00   0.50    1.13    --   -4.14 -99.00 150.00   62
 12  \w    -10.00  59.00   0.50    1.13    --   -4.14  57.00  30.00  138
 13  \w     -5.00  24.00   0.50    1.13    --   -4.14  37.00 -60.00   58
 14  \w    -27.00   8.00   0.50    1.13    --   -4.14  77.00   0.00   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  0.0522
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68281
_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    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.389
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.130
_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     478
_refine_ls_number_reflns         8083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0525P)^2^+4.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7234
_reflns_number_total             8083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_database_code               7720026
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.779
_shelx_estimated_absorpt_t_min   0.621
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C7(H7), C17(H17), C22(H22), C18(H18), C2(H2), C5(H5),
 C20(H20), C4(H4), C19(H19), C9(H9A), C3(H3), C11(H11), C32(H32)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C35(H35A,H35B,
 H35C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C38(H38A,
 H38B,H38C)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_shelx_res_checksum              56640
_shelx_hkl_checksum              71015
_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
;