Impacts of β-diketonate terminal ligands on slow magnetic relaxation and luminescence thermometry in dinuclear Dy<sup>III</sup> single-molecule magnets.
Germano Bispo-Jr, Airton; Alves Gálico, Diogo; Ovens, Jeffrey S.; Aparecido Sigoli, Fernando; Murugesu, Muralee; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4876–4887; doi:10.1039/d4dt02200a

data_7719046
_publ_section_title
;
 Impacts of &#x3b2;-diketonate terminal ligands on slow magnetic
 relaxation and luminescence thermometry in dinuclear Dy<sup>III</sup>
 single-molecule magnets.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4876
_journal_page_last               4887
_journal_paper_doi               10.1039/d4dt02200a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C50 H72 Dy2 N4 O12'
_chemical_formula_sum            'C50 H72 Dy2 N4 O12'
_chemical_formula_weight         1246.11
_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   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-05-06 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                69.9700(10)
_cell_angle_beta                 84.764(2)
_cell_angle_gamma                80.764(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3079(6)
_cell_length_b                   11.8110(8)
_cell_length_c                   13.0703(9)
_cell_measurement_reflns_used    5407
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.69
_cell_volume                     1331.46(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.660
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0174P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3946
_reflns_number_total             5442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02200a2.cif
_cod_data_source_block           K1648
_cod_database_code               7719046
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41430