New BEDT-TTF/[Fe(C5O5)3]3-Hybrid System: Synthesis, Crystal Structure, and Physical Properties of a Chirality-Induced α Phase and a Novel Magnetic Molecular Metal
Eugenio Coronado; Simona Curreli; Carlos Giménez-Saiz; Carlos J. Gómez-García; Paola Deplano; Maria Laura Mercuri; Angela Serpe; Luca Pilia; Christophe Faulmann; Enric Canadell; Inorganic Chemistry 46 (2007) 4446–4457; doi:10.1021/ic062152m

data_4307664
_publ_section_title
;
New BEDT-TTF/[Fe(C5O5)3]3-Hybrid System: Synthesis, Crystal Structure,
and Physical Properties of a Chirality-Induced \a Phase and a Novel
Magnetic Molecular Metal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4446
_journal_page_last               4457
_journal_paper_doi               10.1021/ic062152m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C15 Fe O15, 5(C10 H8 S8), C7 H5 N'
_chemical_formula_sum            'C72 H45 Fe N O15 S40'
_chemical_formula_weight         2502.34
_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                103.194(11)
_cell_angle_beta                 102.859(11)
_cell_angle_gamma                73.680(10)
_cell_formula_units_Z            2
_cell_length_a                   19.591(2)
_cell_length_b                   19.395(2)
_cell_length_c                   12.9581(12)
_cell_measurement_reflns_used    6681
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.2
_cell_volume                     4533.9(8)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'IPDS software (Stoe, 1996)'
_computing_molecular_graphics    'Cameron (Watkin, 1996)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'STOE Imaging Plate Diffraction System'
_diffrn_measurement_method       '\f scan '
_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  0.1991
_diffrn_reflns_av_sigmaI/netI    0.3273
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33942
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.4478
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.682
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         12379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.0528
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3876
_reflns_number_total             12379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062152m-file003_2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        4534.1(8)
_cod_database_code               4307664