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_4329928
_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            'C45 H29 F18 N2 Ni O8 S6 Y'
_chemical_formula_weight         1407.68
_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                85.513(3)
_cell_angle_beta                 77.716(4)
_cell_angle_gamma                84.331(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2766(6)
_cell_length_b                   13.3127(10)
_cell_length_c                   16.5097(13)
_cell_measurement_reflns_used    7331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.998
_cell_volume                     2832.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  KappaCCD
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14453
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                5091
_reflns_number_total             8869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3010689_si_001_2.cif
_cod_data_source_block           gcc073
_cod_database_code               4329928