3d4f Heterobimetallic Dinuclear and Tetranuclear Complexes Involving Tetrathiafulvalene as Ligands: X-ray Structures and Magnetic and Photophysical Investigations
Goulven Cosquer; Fabrice Pointillart; Boris Le Guennic; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab; Inorganic Chemistry 51 (2012) 8488–8501; doi:10.1021/ic3010689

data_4329929
_publ_section_title
;
 3d4f Heterobimetallic Dinuclear and Tetranuclear Complexes Involving
 Tetrathiafulvalene as Ligands: X-ray Structures and Magnetic and
 Photophysical Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8488
_journal_page_last               8501
_journal_paper_doi               10.1021/ic3010689
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C76 H52 Cu2 Er2 F36 N4 O16 S12'
_chemical_formula_weight         2807.54
_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                93.903(4)
_cell_angle_beta                 95.854(5)
_cell_angle_gamma                111.867(5)
_cell_formula_units_Z            1
_cell_length_a                   12.8981(13)
_cell_length_b                   13.7598(16)
_cell_length_c                   18.736(2)
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.998
_cell_volume                     3049.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17037
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.017
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5711
_reflns_number_total             10434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3010689_si_001_3.cif
_cod_data_source_block           ./gcc048-sr
_cod_database_code               4329929