High Nuclearity Complexes of Lanthanide Involving Tetrathiafulvalene Ligands: Structural, Magnetic, and PhotoPhysical Properties
Fabrice Pointillart; Boris Le Guennic; Stéphane Golhen; Olivier Cador; Olivier Maury; Lahcène Ouahab; Inorganic Chemistry 52 (2013) 1610–1620; doi:10.1021/ic302532f

data_4333758
_publ_section_title
;
 High Nuclearity Complexes of Lanthanide Involving Tetrathiafulvalene
 Ligands: Structural, Magnetic, and PhotoPhysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1610
_journal_page_last               1620
_journal_paper_doi               10.1021/ic302532f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C124.25 H68.25 Cl3.75 F72 N8 O32 S16 Yb4'
_chemical_formula_weight         4888.38
_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                94.3354(8)
_cell_angle_beta                 97.1996(7)
_cell_angle_gamma                108.9054(7)
_cell_formula_units_Z            2
_cell_length_a                   19.1532(3)
_cell_length_b                   22.5108(3)
_cell_length_c                   24.7437(3)
_cell_measurement_reflns_used    26884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     9936.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54456
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2379
_refine_ls_number_reflns         38661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+22.8973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                26895
_reflns_number_total             38661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302532f_si_002_4.cif
_cod_data_source_block           (4b)
_cod_database_code               4333758