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_7705106
_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         'C36 H55 Cl2 Dy N2 O2'
_chemical_formula_sum            'C36 H55 Cl2 Dy N2 O2'
_chemical_formula_weight         781.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_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                 90.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.3825(3)
_cell_length_c                   15.4968(3)
_cell_measurement_reflns_used    28924
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.6570
_cell_measurement_theta_min      3.1930
_cell_volume                     3690.08(11)
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         2.974
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.725
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined by classical fit to all intensities.
;
_refine_ls_abs_structure_Flack   0.123(12)
_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     804
_refine_ls_number_reflns         21544
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+3.0426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                20038
_reflns_number_total             21544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02305a2.cif
_cod_data_source_block           4-dydadclthf
_cod_depositor_comments
'Adding full bibliography for 7705103--7705106.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7705106
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.549
_shelx_res_checksum              38961