A Chiral Molecular Conductor: Synthesis, Structure, and Physical Properties of [ET]3[Sb2(l-tart)2].CH3CN (ET = Bis(ethylendithio)tetrathiafulvalene; l-tart = (2R,3R)-(+)-Tartrate)
Eugenio Coronado; José R. Galán-Mascarós; Carlos J. Gómez-García; Ana Murcia-Martínez; Enric Canadell; Inorganic Chemistry 43 (2004) 8072–8077; doi:10.1021/ic049257e

data_4312177
_publ_section_title
;
 A Chiral Molecular Conductor: Synthesis, Structure, and Physical
 Properties of [ET]3[Sb2(l-tart)2].CH3CN (ET =
 Bis(ethylendithio)tetrathiafulvalene; l-tart = (2R,3R)-(+)-Tartrate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8072
_journal_page_last               8077
_journal_paper_doi               10.1021/ic049257e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H31 N O12 S24 Sb2'
_chemical_formula_weight         1730.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   11.145(2)
_cell_length_b                   12.848(2)
_cell_length_c                   40.159(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5750.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            8601
_diffrn_reflns_theta_full        24.12
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.871
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                6584
_reflns_number_total             8601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049257esi20040608_055219.cif
_cod_data_source_block           '[ET]3[Sb2(L-tartrate)2].CH3CN(1)'
_cod_database_code               4312177