Single molecule magnet behaviour in robust dysprosium-biradical complexes.
Bernot, Kevin; Pointillart, Fabrice; Rosa, Patrick; Etienne, Mael; Sessoli, Roberta; Gatteschi, Dante; Chemical communications (Cambridge, England) 46 (2010) 6458–6460; doi:10.1039/c0cc00966k

data_7112796
_publ_section_title
;
 Single molecule magnet behaviour in robust dysprosium-biradical
 complexes.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6458
_journal_page_last               6460
_journal_paper_doi               10.1039/c0cc00966k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'(Dy 3+), (C5 F6 O2 H -)3, (C20 O4 N4 H28), (C H Cl3)'
_chemical_formula_sum            'C36 H32 Cl3 Dy F18 N4 O10'
_chemical_formula_weight         1291.51
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0010(14)
_cell_angle_beta                 79.8310(15)
_cell_angle_gamma                76.7410(14)
_cell_formula_units_Z            4
_cell_length_a                   12.1870(4)
_cell_length_b                   13.1630(4)
_cell_length_c                   31.5810(11)
_cell_measurement_reflns_used    73820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      0.66
_cell_volume                     4849.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEXII, Bruker-Axs'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            73820
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.66
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'[Sheldrick, G. M. (2002). SADABS Bruker AXS Inc; Madison, Wisconsin, USA]'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.438
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         22113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+20.4734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                18607
_reflns_number_total             22113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00966k.txt
_cod_data_source_block           DyNITmbis
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112796