Investigation of the Slow Relaxation of the Magnetization Dynamics in Homoleptic Ene-Diamido Organodysprosium(III) Complexes with K+/Arene Interactions
Long, Jérôme; Tolpygin, Aleksei; Cherkasov, Anton; Lyssenko, Konstantin A.; Guari, Yannick; Larionova, Joulia; Trifonov, Alexander; CrystEngComm  (2020) –; doi:10.1039/D0CE00611D

data_7240628
_publ_section_title
;
 Investigation of the Slow Relaxation of the Magnetization Dynamics in
 Homoleptic Ene-Diamido Organodysprosium(III) Complexes with K+/Arene
 Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00611D
_journal_year                    2020
_chemical_formula_moiety         'C60 H88 Dy K N4 O2'
_chemical_formula_sum            'C60 H88 Dy K N4 O2'
_chemical_formula_weight         1098.94
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-02 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                81.5632(16)
_cell_angle_beta                 79.7047(11)
_cell_angle_gamma                72.2832(9)
_cell_formula_units_Z            2
_cell_length_a                   11.7767(7)
_cell_length_b                   13.3468(11)
_cell_length_c                   19.3209(11)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.23
_cell_volume                     2832.4(3)
_computing_cell_refinement       Saint
_computing_data_collection       APEX3
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       prism
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.752
_exptl_transmission_factor_min   0.577
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         16547
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0270P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14934
_reflns_number_total             16547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00611d2.cif
_cod_data_source_block           dydadh2kthf2
_cod_database_code               7240628
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.577
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              1111