Enhancing the single-molecule magnetic performance of β-diketonate Dy(III) complexes by modulating the coordination microenvironment and magnetic interaction: from a mononuclear to a dinuclear structure.
Wang, Yafu; Zeng, Zhaopeng; Luo, Shuchang; Guo, Yan; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17272–17280; doi:10.1039/d4dt02179g

data_1572712
_publ_section_title
;
 Enhancing the single-molecule magnetic performance of &#x3b2;-diketonate
 Dy(III) complexes by modulating the coordination microenvironment and
 magnetic interaction: from a mononuclear to a dinuclear structure.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17272
_journal_page_last               17280
_journal_paper_doi               10.1039/d4dt02179g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C49 H53 N2 O6 Y'
_chemical_formula_weight         854.84
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            6
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_cell_length_b                   12.3509(2)
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_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.24
_cell_volume                     6800.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            23392
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.733
_diffrn_reflns_theta_max         24.733
_diffrn_reflns_theta_min         1.945
_exptl_absorpt_coefficient_mu    1.335
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 2220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                5962
_reflns_number_total             7512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02179g2.cif
_cod_data_source_block           qyy18-1
_cod_depositor_comments
'Adding full bibliography for 1572711--1572713.cif.'
_cod_database_code               1572712
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              9666
_shelx_hkl_checksum              37056