Synthesis and electrical conductivity of perchlorate-doped TTF–diamide nanofibers with double and triple helix structures
Ahn, Sejung; Kim, Yukyung; Beak, Seungjae; Ishimoto, Shohei; Enozawa, Hideo; Isomura, Eigo; Hasegawa, Masashi; Iyoda, Masahiko; Park, Yungwoo; Journal of Materials Chemistry 20 (2010) 10817–; doi:10.1039/c0jm02628j

data_7212938
_publ_section_title
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 Synthesis and electrical conductivity of perchlorate-doped TTF--diamide
 nanofibers with double and triple helix structures
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10817
_journal_paper_doi               10.1039/c0jm02628j
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C16 H22 N2 O2 S6'
_chemical_formula_weight         466.78
_chemical_melting_point          419.15
_chemical_name_common            'TTF diamide'
_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                96.214(2)
_cell_angle_beta                 110.077(2)
_cell_angle_gamma                94.487(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2527(13)
_cell_length_b                   9.6356(14)
_cell_length_c                   13.2935(19)
_cell_measurement_temperature    198
_cell_volume                     1098.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  '/f and /w scans'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5901
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constrain
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+1.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                3136
_reflns_number_total             4418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm02628j.txt
_cod_data_source_block           amide4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '146deg' was changed to '419.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212938