Impact of paramagnetic CuII and diamagnetic ZnII ions on single-molecule magnetism in heterodinuclear 3d–4f complexes displaying slow relaxation of magnetization
Nandy, Rakhi; Jana, Narayan Ch.; Jagodič, Marko; Jagličić, Zvonko; Brandão, Paula; Saha, Amrita; Panja, Anangamohan; New Journal of Chemistry 49 (2025) 1196–1207; doi:10.1039/D4NJ04958F

data_7063580
_publ_section_title
;
 Impact of paramagnetic CuII and diamagnetic ZnII ions on single-molecule
 magnetism in heterodinuclear 3d--4f complexes displaying slow relaxation
 of magnetization
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1196
_journal_page_last               1207
_journal_paper_doi               10.1039/D4NJ04958F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C31 H40 Dy N3 O11 Zn'
_chemical_formula_sum            'C31 H40 Dy N3 O11 Zn'
_chemical_formula_weight         858.53
_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             2024-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-15 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.62(3)
_cell_angle_beta                 113.14(3)
_cell_angle_gamma                98.79(3)
_cell_formula_units_Z            2
_cell_length_a                   11.307(13)
_cell_length_b                   12.824(15)
_cell_length_c                   12.936(16)
_cell_measurement_reflns_used    658
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.91
_cell_measurement_theta_min      25.22
_cell_volume                     1696(4)
_computing_cell_refinement       Apex-II
_computing_data_collection       Apex-II
_computing_data_reduction        Apex-II
_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 0.996
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            87707
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.230
_diffrn_reflns_theta_min         2.041
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       plate
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0148P)^2^+4.9925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6939
_reflns_number_total             7565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04958f2.cif
_cod_data_source_block           complex-5_apjg147
_cod_depositor_comments
'Adding full bibliography for 7063578--7063580.cif.'
_cod_original_cell_volume        1696(3)
_cod_database_code               7063580
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.563
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C27 \\sim C28-C29
 with sigma of 0.01
 C27-C29 \\sim C27-C30 \\sim C29-C30
 with sigma of 0.02
 C28-C27 \\sim C28-C29 \\sim C28-C30 \\sim C28-C31 \\sim C28-C32
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C31(0.6667) H31A(0.6667) H31B(0.6667) H31C(0.6667) C32(0.333333)
 H32A(0.333333) H32B(0.333333) H32C(0.333333)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C16(H16), C20(H20), C22(H22)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              21479
_shelx_hkl_checksum              6068
_olex2_submission_special_instructions 'No special instructions were received'