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_7715451
_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 Dy N4 O10 Zn2, N O3'
_chemical_formula_sum            'C42 H42 Dy N5 O13 Zn2'
_chemical_formula_weight         1118.04
_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             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                90
_cell_angle_beta                 106.674(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.027(4)
_cell_length_b                   20.800(6)
_cell_length_c                   18.417(5)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      2.060
_cell_volume                     4414(2)
_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      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0387
_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       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33793
_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         2.060
_exptl_absorpt_coefficient_mu    2.823
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.042
_exptl_crystal_size_min          0.034
_refine_diff_density_max         3.050
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8209
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0391P)^2^+18.5155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7311
_reflns_number_total             8209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00417e2.cif
_cod_data_source_block           p76_gold_ad_19_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715451--7715456.cif.'
_cod_database_code               7715451
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H28(0.022) H12(0.029) H19(0.026) H18A(0.027) H18B(0.027)
 H20(0.029) H10(0.025) H21(0.028) H36A(0.029) H36B(0.029) H15(0.028) H30(0.026)
 H3(0.033) H33(0.028) H5(0.032) H7(0.031) H23(0.035) H25(0.033) H9(0.058)
 H24(0.038) H10A(0.069) H6(0.033) H40A(0.047) H40B(0.047) H40C(0.047)
 H14A(0.052) H14B(0.052) H14C(0.052) H2(0.033) H1(0.031) H38A(0.112)
 H38B(0.112) H38C(0.112) H32A(0.045) H32B(0.045) H32C(0.045) H41A(0.103)
 H41B(0.103) H41C(0.103) H42A(0.112) H42B(0.112) H42C(0.112)
 Fixed X: H28(0.276401) H12(0.285303) H19(0.732074) H18A(0.695966)
 H18B(0.75478) H20(0.682539) H10(0.336841) H21(0.487382) H36A(0.638348)
 H36B(0.675706) H15(0.49899) H30(0.218734) H3(0.523121) H33(0.43538)
 H5(0.324312) H7(0.264138) H23(0.272934) H25(0.201741) H24(0.140875)
 H6(0.201454) H40A(0.941755) H40B(0.91183) H40C(0.837507) H14A(0.25724)
 H14B(0.305126) H14C(0.210297) H2(0.708806) H1(0.761111) H38A(0.955066)
 H38B(0.982477) H38C(1.044673) H32A(0.199765) H32B(0.139097) H32C(0.227661)
 H41A(1.018572) H41B(1.050062) H41C(0.920706) H42A(0.920551) H42B(1.050703)
 H42C(0.969795)
 Fixed Y: H28(0.779358) H12(0.639624) H19(0.918535) H18A(0.786254)
 H18B(0.71896) H20(0.99922) H10(0.564169) H21(1.022468) H36A(0.611971)
 H36B(0.685298) H15(0.778731) H30(0.697177) H3(0.335566) H33(0.590908)
 H5(0.343198) H7(0.491381) H23(0.997023) H25(0.857802) H24(0.937009)
 H6(0.397805) H40A(0.890634) H40B(0.938454) H40C(0.940993) H14A(0.784344)
 H14B(0.745193) H14C(0.713368) H2(0.378507) H1(0.471775) H38A(0.482192)
 H38B(0.549748) H38C(0.531067) H32A(0.598345) H32B(0.607973) H32C(0.549723)
 H41A(0.823296) H41B(0.798262) H41C(0.821218) H42A(0.609142) H42B(0.635732)
 H42C(0.6546)
 Fixed Z: H28(0.382812) H12(0.515792) H19(0.583745) H18A(0.625736)
 H18B(0.615844) H20(0.658485) H10(0.445342) H21(0.642665) H36A(0.250603)
 H36B(0.270386) H15(0.626064) H30(0.302414) H3(0.230851) H33(0.220973)
 H5(0.256297) H7(0.383296) H23(0.574529) H25(0.413594) H24(0.48509)
 H6(0.311844) H40A(0.370729) H40B(0.430569) H40C(0.34329) H14A(0.581348)
 H14B(0.658864) H14C(0.588757) H2(0.250292) H1(0.323402) H38A(0.589904)
 H38B(0.632924) H38C(0.569802) H32A(0.158537) H32B(0.224577) H32C(0.228807)
 H41A(0.543255) H41B(0.628926) H41C(0.586533) H42A(0.352649) H42B(0.381402)
 H42C(0.298902)
;
_shelx_res_checksum              13105
_shelx_fab_checksum              28141
_olex2_submission_special_instructions 'No special instructions were received'