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_7715456
_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         'C74 H63 Dy2 N12 O22 Zn2, N O3'
_chemical_formula_sum            'C74 H63 Dy2 N13 O25 Zn2'
_chemical_formula_weight         1990.11
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-08
_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                76.896(3)
_cell_angle_beta                 75.140(3)
_cell_angle_gamma                83.179(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9906(9)
_cell_length_b                   15.9962(11)
_cell_length_c                   22.9493(15)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.052
_cell_measurement_theta_min      2.248
_cell_volume                     4135.2(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.65
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            110123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.028
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0958 before and 0.0745 after correction. The Ratio of minimum to maximum transmission is 0.8239. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       needle
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.298
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         15403
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0766P)^2^+15.8207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10693
_reflns_number_total             15403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00417e2.cif
_cod_data_source_block           skundu_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715451--7715456.cif.'
_cod_database_code               7715456
_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
 O7-H7
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C55-H7
 1.917478 with sigma of 0.02
 Dy2-H7
 2.997861 with sigma of 0.02
 C37-H5
 1.919337 with sigma of 0.02
 Dy2-H5
 3.021229 with sigma of 0.02
 C19-H3
 1.902034 with sigma of 0.02
 Dy1-H3
 3.012164 with sigma of 0.02
 C1-H1
 1.91736 with sigma of 0.02
 Dy1-H1
 3.046007 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C14)
Uanis(C36) = Uanis(C35) = Uanis(C34) = Uanis(C32) = Uanis(C31) = Uanis(C30)
Uanis(O23) = Uanis(O24) = Uanis(O25)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37a,H37b), C55(H55a,H55b), C19(H19a,H19b), C1(H1a,H1b)
4.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C47(H47), C39(H39), C65(H65), C42(H42), C60(H60), C63(H63),
 C48(H48), C57(H57), C53(H53), C54(H54), C24(H24), C49(H49), C67(H67), C66(H66),
  C52(H52), C27(H27), C3(H3a), C6(H6), C21(H21), C9(H9), C72(H72), C18(H18),
 C71(H71), C70(H70), C29(H29), C17(H17), C16(H16), C34(H34), C35(H35), C36(H36),
  C31(H31), C30(H30), C13(H13), C12(H12), C11(H11)
4.c Idealised Me refined as rotating group:
 C59(H59a,H59b,H59c), C41(H41a,H41b,H41c), C23(H23a,H23b,H23c), C74(H74a,H74b,
 H74c), C5(H5a,H5b,H5c)
;
_shelx_res_checksum              18178
_shelx_fab_checksum              53465
_olex2_submission_special_instructions 'No special instructions were received'