Fine-Tuning the Single-Molecule Magnet Properties of a [Dy(III)-Radical]2 Pair
Elisabeth M. Fatila; Mathieu Rouzières; Michael C. Jennings; Alan J. Lough; Rodolphe Clérac; Kathryn E. Preuss; Journal of the American Chemical Society 135 (2013) 9596–9599; doi:10.1021/ja403794d

data_4120032
_publ_section_title
;
 Fine-Tuning the Single-Molecule Magnet Properties of a [Dy(III)-Radical]2
 Pair
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9596
_journal_page_last               9599
_journal_paper_doi               10.1021/ja403794d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C23 H7 F18 Gd N3 O7 S2'
_chemical_formula_sum            'C23 H7 F18 Gd N3 O7 S2'
_chemical_formula_weight         1000.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.177(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7789(4)
_cell_length_b                   28.5650(7)
_cell_length_c                   15.7335(4)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.46
_cell_measurement_theta_min      2.37
_cell_volume                     6642.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            160089
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.6007
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         20265
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+29.2144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                17455
_reflns_number_total             20265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja403794d_si_003.cif
_cod_data_source_block           k1140
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4120032