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_7720027
_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         'C64 H62 Dy2 N4 Ni2 O18, 7(H2 O)'
_chemical_formula_sum            'C64 H76 Dy2 N4 Ni2 O25'
_chemical_formula_weight         1743.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-27 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.826(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.470(5)
_cell_length_b                   12.5293(19)
_cell_length_c                   22.778(5)
_cell_measurement_reflns_used    23545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     6685(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'photon 100 COMS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            137934
_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         29.153
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0147P)^2^+13.6181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8595
_reflns_number_total             8989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_original_cell_volume        6684(2)
_cod_database_code               7720027
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.548
_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,H,H,H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O13(0.75) O14(0.25) H13A(0.75) H13B(0.75) H14D(0.25) H14E(0.25)
 H10A(0.5) H10B(0.5)
 Fixed X: H11A(0.528151) H11B(0.50573)
 Fixed Y: H11A(0.3738) H11B(0.472349)
 Fixed Z: H11A(0.4717) H11B(0.449069)
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C22(H22), C17(H17), C18(H18), C19(H19), C20(H20),
 C11(H11), C13(H13), C7(H7), C2(H2), C3(H3), C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              75095
_shelx_hkl_checksum              33661
_olex2_submission_special_instructions 'No special instructions were received'