Effect of diamagnetic Zn(II) ions on the SMM properties of a series of trinuclear ZnDy<sub>2</sub> and tetranuclear Zn<sub>2</sub>Dy<sub>2</sub> (Ln<sup>III</sup> = Dy, Tb, Gd) complexes: combined experimental and theoretical studies.
Shukla, Pooja; Tarannum, Ibtesham; Roy, Soumalya; Rajput, Amit; Lama, Prem; Singh, Saurabh Kumar; Kłak, Julia; Lee, Junseong; Das, Sourav; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7053–7066; doi:10.1039/d4dt00417e

data_7715453
_publ_section_title
;
 Effect of diamagnetic Zn(II) ions on the SMM properties of a series of
 trinuclear ZnDy<sub>2</sub> and tetranuclear Zn<sub>2</sub>Dy<sub>2</sub>
 (Ln<sup>III</sup> = Dy, Tb, Gd) complexes: combined experimental and
 theoretical studies.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7053
_journal_page_last               7066
_journal_paper_doi               10.1039/d4dt00417e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H42 Gd N4 O10 Zn2, N O3'
_chemical_formula_sum            'C42 H42 Gd N5 O13 Zn2'
_chemical_formula_weight         1112.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.152(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9328(10)
_cell_length_b                   20.8385(18)
_cell_length_c                   18.2495(15)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.52
_cell_volume                     4358.8(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.274
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.2106 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.9232. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.712
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+17.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8406
_reflns_number_total             10811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00417e2.cif
_cod_data_source_block           31decd_0m
_cod_depositor_comments
'Adding full bibliography for 7715451--7715456.cif.'
_cod_database_code               7715453
_shelx_shelxl_version_number     2018/1
_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) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 O10-H10
 0.85 with sigma of 0.01
 C41-H5
 1.912413 with sigma of 0.02
 Gd1-H5
 3.074904 with sigma of 0.02
 C40-H10
 1.979992 with sigma of 0.02
 Gd1-H10
 3.035082 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C40)
Uanis(O13) = Uanis(O11)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C35(H35), C21(H21), C33(H33), C3(H3), C34(H34), C26(H26),
 C6(H6), C12(H12), C8(H8), C7(H7), C10(H10a), C2(H2), C1(H1), C30(H30),
 C29(H29), C28(H28)
4.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C14(H14a,H14b,H14c), C37(H37a,H37b,H37c), C39(H39a,H39b,
 H39c), C41(H41a,H41b,H41c), C40(H40a,H40b,H40c)
;
_shelx_res_checksum              10785
_shelx_fab_checksum              81995
_olex2_submission_special_instructions 'No special instructions were received'