A Series of Tetrathiafulvalene-Based Lanthanide Complexes Displaying Either Single Molecule Magnet or Luminescence-Direct Magnetic and Photo-Physical Correlations in the Ytterbium Analogue
Fabrice Pointillart; Boris Le Guennic; Thomas Cauchy; Stéphane Golhen; Olivier Cador; Olivier Maury; Lahcène Ouahab; Inorganic Chemistry 52 (2013) 5978–5990; doi:10.1021/ic400253m

data_4334889
_publ_section_title
;
 A Series of Tetrathiafulvalene-Based Lanthanide Complexes Displaying
 Either Single Molecule Magnet or Luminescence-Direct Magnetic and
 Photo-Physical Correlations in the Ytterbium Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5978
_journal_page_last               5990
_journal_paper_doi               10.1021/ic400253m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C70 H42 Dy2 F36 N4 O16 S16'
_chemical_formula_weight         2717.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.5104(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.97240(10)
_cell_length_b                   31.2383(4)
_cell_length_c                   13.7112(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5024.82(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65305
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         11954
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1040P)^2^+0.0530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                7307
_reflns_number_total             11954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400253m_si_002_5.cif
_cod_data_source_block           new7
_cod_database_code               4334889