Slow magnetic relaxation in radical cation tetrathiafulvalene-based lanthanide(III) dinuclear complexes
Fabrice Pointillart; Boris Le Guennic; Stephane Golhen; Olivier Cador; Lahcene Ouahab; Chem.Commun. 49 (2013) 11632–; doi:10.1039/c3cc47087c

data_7110118
_publ_section_title
;
 Slow magnetic relaxation in radical cation tetrathiafulvalene-based
 lanthanide(III) dinuclear complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11632
_journal_paper_doi               10.1039/c3cc47087c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C33 H22 Cl2 Dy F18 N2 O12 S10'
_chemical_formula_weight         1534.6
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.316(9)
_cell_angle_beta                 97.865(8)
_cell_angle_gamma                109.661(9)
_cell_formula_units_Z            2
_cell_length_a                   12.315(3)
_cell_length_b                   15.077(4)
_cell_length_c                   17.593(4)
_cell_measurement_reflns_used    11659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2737.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21939
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.073
_refine_diff_density_min         -2.383
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         12575
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1535P)^2^+1.9677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                8468
_reflns_number_total             12575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47087c.txt
_cod_data_source_block           importfpr517-2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33 H22 Cl2 Dy1 F18 N2 O12 S10'
_cod_database_code               7110118