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_4333675
_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            'C22 H14 B4 F13 N2 O2 S8'
_chemical_formula_weight         885.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2bc'
_symmetry_space_group_name_H-M   'P n a a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3485(5)
_cell_length_b                   13.4518(11)
_cell_length_c                   19.6002(15)
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     3255.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11258
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Dark_blue
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       plates
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0998P)^2^+4.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                2028
_reflns_number_total             3165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302095h_si_002_1.cif
_cod_data_source_block           importfpr343ox
_cod_database_code               4333675