Nanowires of molecule-based charge-transfer salts
Jean-Philippe Savy; Dominique de Caro; Christophe Faulmann; Lydie Valade; Manuel Almeida; Tadahiro Koike; Hideki Fujiwara; Toyonari Sugimoto; Jordi Fraxedas; Thierry Ondarçuhu; Claude Pasquier; New Journal of Chemistry 31 (2007) 519–; doi:10.1039/b618241k

data_7052148
_publ_section_title
;
 Nanowires of molecule-based charge-transfer salts
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              519
_journal_paper_doi               10.1039/b618241k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '2(C11 H6 O S8), Cl4 Fe'
_chemical_formula_sum            'C22 H12 Cl4 Fe O2 S16'
_chemical_formula_weight         1018.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.958(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2714(9)
_cell_length_b                   12.8482(10)
_cell_length_c                   39.425(3)
_cell_measurement_reflns_used    7250
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      1.45
_cell_volume                     6984.1(9)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'IPDS software (Stoe, 1996)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and Cameron (Watkin, 1993)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1102
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            26284
_diffrn_reflns_theta_full        20.92
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.6252
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7323
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1038
_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^)+(0.0685P)^2^+338.1074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                4413
_reflns_number_total             7323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618241k.txt
_cod_data_source_block           (EDT-TTFVO)4(FeCl4)2
_cod_original_cell_volume        6984.0(9)
_cod_database_code               7052148