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_7063578
_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         'C24 H30 Cu Gd N5 O14'
_chemical_formula_sum            'C24 H30 Cu Gd N5 O14'
_chemical_formula_weight         833.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-12
_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                90
_cell_angle_beta                 93.331(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0211(14)
_cell_length_b                   17.798(2)
_cell_length_c                   15.593(2)
_cell_measurement_reflns_used    468
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.98
_cell_volume                     3053.5(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.999
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.483
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0318P)^2^+12.3233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5042
_reflns_number_total             6271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04958f2.cif
_cod_data_source_block           complex-1_am621
_cod_depositor_comments
'Adding full bibliography for 7063578--7063580.cif.'
_cod_original_cell_volume        3053.5(7)
_cod_database_code               7063578
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.387
_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, All O(H,H) groups
2. Restrained distances
 C11A-C12
 1.4 with sigma of 0.02
 C15-C11
 1.4 with sigma of 0.02
 C13-C15 = C11-C13B = C12-C11A
 1.5 with sigma of 0.01
 C25-C11B = C11B-C27A
 1.5 with sigma of 0.01
 C25-C11A = C11A-C27A
 1.55 with sigma of 0.01
 C26-C10 = C10-C13A
 1.55 with sigma of 0.01
 C15-C11 = C11-C13B
 1.55 with sigma of 0.01
 C13-C11B = C11B-C12
 1.55 with sigma of 0.01
 C13B-C12
 1.55 with sigma of 0.01
 C13A-C27A
 1.55 with sigma of 0.01
 N1-C25
 1.5 with sigma of 0.01
 N1-C13
 1.5 with sigma of 0.01
 N2-C15
 1.5 with sigma of 0.01
 N2-C26
 1.5 with sigma of 0.01
 C25-C26
 1.55 with sigma of 0.01
 C13-C15
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C13 \\sim C15 \\sim C26 \\sim C11 \\sim C13A \\sim C13B \\sim C12 \\sim C27A
\\sim C11B \\sim C25 \\sim C11A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02 within 1.7A
C15 \\sim C13 \\sim C11B \\sim C11A \\sim C25 \\sim C11 \\sim C26 \\sim C10
\\sim C13A \\sim C12 \\sim C27A \\sim C13B: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
Uanis(C11A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C13B, C11A, C11B, C27A, C12, C13A, C26, C15, C13, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C13, C15, C26, C11, C13A, C13B, C12, C27A, C11B, C11A, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C13, C15, C11, C13B, C12, C11A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C11B(0.3) H11A(0.3) H11B(0.3) C13(0.7) H13(0.7) C12(0.7) H12A(0.7)
 H12B(0.7) C15(0.7) H15(0.7) C13B(0.7) H13A(0.7) H13B(0.7) C25(0.3) H25(0.3)
 C26(0.3) H26(0.3) C13A(0.3) H13C(0.3) H13D(0.3) C27A(0.3) H27A(0.3) H27B(0.3)
 C11A(0.7) H11C(0.7) H11D(0.7) C11(0.7) H11E(0.7) H11F(0.7) C10(0.3) H10A(0.3)
 H10B(0.3)
6.a Rotating group:
 O14(H14A,H14B)
6.b Ternary CH refined with riding coordinates:
 C13(H13), C15(H15), C25(H25), C26(H26)
6.c Secondary CH2 refined with riding coordinates:
 C11B(H11A,H11B), C12(H12A,H12B), C13B(H13A,H13B), C13A(H13C,H13D), C27A(H27A,
 H27B), C11A(H11C,H11D), C11(H11E,H11F), C10(H10A,H10B)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C16(H16), C18(H18), C7(H7), C9(H9)
6.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              39167
_shelx_hkl_checksum              52236
_olex2_submission_special_instructions 'No special instructions were received'