Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an effective energy barrier larger than 600 K
Han, Tian; Ding, Yousong; Li, Zi-Han; Yu, Ke-Xin; Zhai, Yuan-Qi; Chilton, Nicholas F.; Zheng, Yan-Zhen; Chemical Communications  (2019) –; doi:10.1039/C9CC02436K

data_7123639
_publ_section_title
;
 Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an
 effective energy barrier larger than 600 K
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02436K
_journal_year                    2019
_chemical_formula_sum            'C56 H106 Cl2 Dy2 N4 O2'
_chemical_formula_weight         1263.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-25 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.8510(10)
_cell_angle_beta                 105.6940(10)
_cell_angle_gamma                102.0520(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0806(8)
_cell_length_b                   11.5773(9)
_cell_length_c                   13.7888(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1524.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16593
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+1.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                6343
_reflns_number_total             6916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc02436k2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7123639