Lanthanide Dinuclear Complexes Involving Tetrathiafulvalene-3-pyridine-N-oxide Ligand: Semiconductor Radical Salt, Magnetic, and Photophysical Studies
Fabrice Pointillart; Boris Le Guennic; Olivier Maury; Stéphane Golhen; Olivier Cador; Lahcène Ouahab; Inorganic Chemistry 52 (2013) 1398–1408; doi:10.1021/ic302095h

data_4333679
_publ_section_title
;
 Lanthanide Dinuclear Complexes Involving
 Tetrathiafulvalene-3-pyridine-N-oxide Ligand: Semiconductor Radical Salt,
 Magnetic, and Photophysical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1398
_journal_page_last               1408
_journal_paper_doi               10.1021/ic302095h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C70.5 H39 Cl F18 N2 O14 S14 Tb2'
_chemical_formula_weight         2280.3
_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                 103.0129(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0934(6)
_cell_length_b                   18.0179(8)
_cell_length_c                   18.7426(8)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.34
_cell_volume                     4637.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38325
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prism
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0540
_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^)+(0.1197P)^2^+7.4698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                7667
_reflns_number_total             10653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302095h_si_002_5.cif
_cod_data_source_block           import-fpr372
_cod_original_cell_volume        4637.1(5)
_cod_original_formula_sum        'C70.5 H39 Cl1 F18 N2 O14 S14 Tb2'
_cod_database_code               4333679