A single molecule magnet behaviour in a D3h symmetry Dy(III) complex involving a quinone-tetrathiafulvalene-quinone bridge
Fabrice Fabrice Pointillart; Svetlana Klementieva; Viacheslav Kuropatov; Yann Le Gal; Stephane Golhen; Olivier Cador; Vladimir Cherkasov; Lahcene Ouahab; Chem.Commun. 48 (2012) 714–; doi:10.1039/c1cc16314k

data_7107184
_publ_section_title
;
 A single molecule magnet behaviour in a D3h symmetry Dy(III) complex
 involving a quinone-tetrathiafulvalene-quinone bridge
;
_journal_name_full               Chem.Commun.
_journal_page_first              714
_journal_paper_doi               10.1039/c1cc16314k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C60 H42 Dy2 F36 O18 S4'
_chemical_formula_weight         2188.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.9609(4)
_cell_length_b                   22.9148(2)
_cell_length_c                   32.8557(5)
_cell_measurement_temperature    293(2)
_cell_volume                     16534.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29926
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.036
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8528
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0964P)^2^+12.6592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                10834
_reflns_number_total             15694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16314k.txt
_cod_data_source_block           import-fpr442ortho
_cod_database_code               7107184