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_7720025
_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 H57 Dy2 N7 Ni2 O19'
_chemical_formula_sum            'C62 H57 Dy2 N7 Ni2 O19'
_chemical_formula_weight         1646.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3052(10)
_cell_length_b                   16.0611(13)
_cell_length_c                   26.251(2)
_cell_measurement_reflns_used    23923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     6031.4(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'photon 100 COMS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            315079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.251
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.702
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0468
_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^)+61.1746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6815
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_database_code               7720025
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.704
_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(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Dy1) \\sim Ueq, Uanis(Dy1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N4) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N4) = Uanis(O10)
3. Others
 Fixed Sof: Dy1(0.85) Dy1A(0.15) O10(0.5) H10A(0.5) H10B(0.5) C31(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) N4(0.5)
4.a Rotating group:
 O10(H10A,H10B)
4.b 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)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              25913
_shelx_hkl_checksum              14762
_olex2_submission_special_instructions 'No special instructions were received'