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_7715455
_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 N4 O10 Tb Zn2, N O3'
_chemical_formula_sum            'C42 H42 N5 O13 Tb Zn2'
_chemical_formula_weight         1114.46
_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     dual
_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                 106.113(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9571(9)
_cell_length_b                   20.8492(16)
_cell_length_c                   18.1968(15)
_cell_measurement_reflns_used    9112
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.75
_cell_volume                     4358.2(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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0392
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52826
_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         25.499
_diffrn_reflns_theta_min         2.275
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8672.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.493
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0679P)^2^+30.2346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6933
_reflns_number_total             8098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00417e2.cif
_cod_data_source_block           16dece_0m
_cod_depositor_comments
'Adding full bibliography for 7715451--7715456.cif.'
_cod_database_code               7715455
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10(0.046) H9(0.075) H1A(0.024) H1B(0.024) H19A(0.023)
 H19B(0.023) H3(0.023) H6(0.021) H16(0.023) H21(0.023) H27(0.02) H9A(0.019)
 H15(0.021) H30(0.026) H33(0.03) H5A(0.042) H5B(0.042) H5C(0.042) H17(0.022)
 H31(0.03) H24(0.023) H34(0.031) H35(0.029) H29(0.025) H23A(0.046) H23B(0.046)
 H23C(0.046) H13(0.029) H11(0.027) H40A(0.042) H40B(0.042) H40C(0.042)
 H38A(0.057) H38B(0.057) H38C(0.057) H12(0.033) H41A(0.085) H41B(0.085)
 H41C(0.085) H0AA(0.075) H0AB(0.075) H0AC(0.075)
 Fixed X: H1A(0.639193) H1B(0.676683) H19A(0.694519) H19B(0.753637)
 H3(0.437833) H6(0.222782) H16(0.680484) H21(0.500748) H27(0.339949)
 H9A(0.281785) H15(0.487661) H30(0.203693) H33(0.525289) H5A(0.197835)
 H5B(0.144467) H5C(0.2332) H17(0.730793) H31(0.325985) H24(0.287344)
 H34(0.709219) H35(0.761678) H29(0.267496) H23A(0.308272) H23B(0.215322)
 H23C(0.255153) H13(0.275717) H11(0.205816) H40A(0.835466) H40B(0.929603)
 H40C(0.924653) H38A(0.978091) H38B(1.041501) H38C(0.949515) H12(0.144119)
 H41A(1.024034) H41B(1.044798) H41C(0.92076) H0AA(1.091427) H0AB(1.067662)
 H0AC(1.116376)
 Fixed Y: H1A(0.613625) H1B(0.68487) H19A(0.785028) H19B(0.719696)
 H3(0.592344) H6(0.69725) H16(0.99823) H21(0.777407) H27(0.56419) H9A(0.779512)
 H15(1.022622) H30(0.398702) H33(0.336269) H5A(0.601203) H5B(0.605096)
 H5C(0.550568) H17(0.919026) H31(0.344465) H24(0.639688) H34(0.377909)
 H35(0.469875) H29(0.492195) H23A(0.748152) H23B(0.712093) H23C(0.781413)
 H13(0.996718) H11(0.858437) H40A(0.947134) H40B(0.893695) H40C(0.931308)
 H38A(0.546599) H38B(0.526969) H38C(0.480782) H12(0.93828) H41A(0.82069)
 H41B(0.796876) H41C(0.81993) H0AA(0.648145) H0AB(0.653751) H0AC(0.712813)
 Fixed Z: H1A(0.248885) H1B(0.270235) H19A(0.62701) H19B(0.616527)
 H3(0.221181) H6(0.303675) H16(0.658839) H21(0.626705) H27(0.446504)
 H9A(0.384993) H15(0.641028) H30(0.311323) H33(0.231478) H5A(0.160139)
 H5B(0.229571) H5C(0.226235) H17(0.584181) H31(0.256319) H24(0.516421)
 H34(0.24971) H35(0.323633) H29(0.382258) H23A(0.657948) H23B(0.593332)
 H23C(0.578654) H13(0.573711) H11(0.413299) H40A(0.352819) H40B(0.358091)
 H40C(0.43172) H38A(0.633628) H38B(0.572296) H38C(0.59087) H12(0.483179)
 H41A(0.549046) H41B(0.63349) H41C(0.586521) H0AA(0.386633) H0AB(0.46689)
 H0AC(0.432219)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              37902
_shelx_fab_checksum              53209
_olex2_submission_special_instructions 'No special instructions were received'