Single-molecule magnet behavior in heterolopetic Dy<sup>3+</sup>-chloro-diazabutadiene complexes: influence of the nuclearity and ligand redox state.
Long, Jérôme; Tolpygin, Aleksei O.; Cherkasov, Anton V.; Lyssenko, Konstantin A.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11890–11901; doi:10.1039/d0dt02305a

data_7705103
_publ_section_title
;
 Single-molecule magnet behavior in heterolopetic
 Dy<sup>3+</sup>-chloro-diazabutadiene complexes: influence of the
 nuclearity and ligand redox state.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11890
_journal_page_last               11901
_journal_paper_doi               10.1039/d0dt02305a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C68 H104 Cl2 Dy2 N4 O4'
_chemical_formula_sum            'C68 H104 Cl2 Dy2 N4 O4'
_chemical_formula_weight         1437.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.3525(5)
_cell_length_c                   23.2322(8)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.22
_cell_measurement_theta_min      2.65
_cell_volume                     6864.8(4)
_computing_cell_refinement       'Saint 8.38a'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.38a'
_computing_molecular_graphics    'Diamond 2.1, Mercury 4.3.1'
_computing_publication_material  'Diamond 2.1, Mercury 4.3.1'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            109203
_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         30.034
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  0.5436
_exptl_absorpt_correction_T_min  0.3635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prism
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_refine_diff_density_max         0.624
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_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         10040
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+5.5133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8566
_reflns_number_total             10040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02305a2.cif
_cod_data_source_block           1-dydadcl1
_cod_depositor_comments
'Adding full bibliography for 7705103--7705106.cif.'
_cod_database_code               7705103
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.356
_shelx_estimated_absorpt_t_max   0.684
_shelx_res_checksum              49150