A family of mono-, di-, and tetranuclear DyIII complexes bearing the ligand 2,6-diacetylpyridine bis(picolinoylhydrazone) and exhibiting slow relaxation of magnetization
Armenis, Alexandros; Bakali, Georgia; Brantley, ChristiAnna; Raptopoulou, Catherine; Psycharis, Vassilis; Cunha-Silva, Luis; Christou, George; Stamatatos, Theocharis; Dalton Transactions  (2022) –; doi:10.1039/D2DT02921A

data_7711673
_publ_section_title
;
 A family of mono-, di-, and tetranuclear DyIII complexes bearing the
 ligand 2,6-diacetylpyridine bis(picolinoylhydrazone) and exhibiting slow
 relaxation of magnetization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02921A
_journal_year                    2022
_chemical_formula_moiety         'C54 H54 Dy4 N14 O18, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H58 Cl4 Dy4 N14 O18'
_chemical_formula_weight         2006.96
_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
_audit_creation_date             '02 September 2022'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                69.412(2)
_cell_angle_beta                 83.157(3)
_cell_angle_gamma                84.392(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8636(9)
_cell_length_b                   12.8360(10)
_cell_length_c                   14.6728(11)
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.97
_cell_volume                     1898.3(3)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            150248
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.668
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.101
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.200
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0444P)^2^+21.3822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8382
_reflns_number_total             9340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02921a2.cif
_cod_data_source_block           lcs2215(AA395A)
_cod_database_code               7711673
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              46742
_shelx_hkl_checksum              81457
_shelx_fab_checksum              25462