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_4333756
_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            'C62 H32 Cl6 Er2 F36 N4 O16 S8'
_chemical_formula_weight         2575.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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
_cell_angle_beta                 108.0258(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1845(7)
_cell_length_b                   25.8088(8)
_cell_length_c                   19.7696(8)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.27
_cell_volume                     8822.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74464
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       prism
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         20122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+5.7582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                13295
_reflns_number_total             20122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302532f_si_002_2.cif
_cod_data_source_block           (3)
_cod_database_code               4333756