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_4334886
_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 F36 N4 O18 Pr2 S16'
_chemical_formula_weight         2705.86
_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            8
_cell_length_a                   20.3152(8)
_cell_length_b                   28.2622(10)
_cell_length_c                   39.7252(14)
_cell_measurement_reflns_used    8309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.22
_cell_volume                     22808.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            170135
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madisson, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plate
_exptl_crystal_F_000             10656
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.192
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         26176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1304P)^2^+242.8957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.3069
_reflns_number_gt                14216
_reflns_number_total             26176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400253m_si_002_2.cif
_cod_data_source_block           1
_cod_database_code               4334886