Exchange Interactions at the Origin of Slow Relaxation of the Magnetization in {TbCu3} and {DyCu3} Single-Molecule Magnets.
Kettles, Fraser J.; Milway, Victoria A.; Tuna, Floriana; Valiente, Rafael; Thomas, Lynne H.; Wernsdorfer, Wolfgang; Ochsenbein, Stefan T.; Murrie, Mark; Inorganic chemistry 53 (2014) 8970–8978; doi:10.1021/ic500885r

data_4340683
_publ_section_title
;
 Exchange Interactions at the Origin of Slow Relaxation of the
 Magnetization in {TbCu3} and {DyCu3} Single-Molecule Magnets.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8970
_journal_page_last               8978
_journal_paper_doi               10.1021/ic500885r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C30.5 H68 Cu3 Dy N9 O21.5'
_chemical_formula_weight         1258.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-10-08T11:04:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.003(2)
_cell_angle_beta                 86.363(2)
_cell_angle_gamma                82.688(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9331(3)
_cell_length_b                   15.9760(6)
_cell_length_c                   16.3223(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2266.23(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    3.11
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             1278
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+16.6125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                7187
_reflns_number_total             8527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500885r_si_003.cif
_cod_data_source_block           DyCu3
_cod_depositor_comments
'Adding full bibliography for 4340681--4340684.cif.'
_cod_original_cell_volume        2266.24(14)
_cod_original_formula_sum        'C30.50 H68 Cu3 Dy N9 O21.50'
_cod_database_code               4340683