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_7107185
_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            'C81 H66 Cl6 Dy2 F18 O16 S10'
_chemical_formula_weight         2495.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 114.895(6)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   26.443(5)
_cell_length_b                   22.306(4)
_cell_length_c                   17.858(3)
_cell_measurement_temperature    150(2)
_cell_volume                     9555(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36392
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.035
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4944
_refine_diff_density_max         3.230
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1562P)^2^+141.9522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2838
_reflns_number_gt                6438
_reflns_number_total             10736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16314k.txt
_cod_data_source_block           import-fpr448
_cod_original_cell_volume        9555(5)
_cod_database_code               7107185