#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000443
loop_
_publ_author_name
'Iwasaki, K.'
'Ida, T.'
'Kawamoto, A.'
'Ugawa, A.'
'Yamashita, Y.'
'Yakushi, K.'
'Suzuki, T.'
_publ_section_title
;
 Structure of the charge-transfer complex of (DBTTF)(BTDA-TCNQ)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1982
_journal_page_last               1984
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C26 H8 N8 S6'
_chemical_formula_weight         624.8
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.940(3)
_cell_length_b                   13.551(3)
_cell_length_c                   7.440(2)
_cell_volume                     1304.6(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.496
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_meas      1.60
_exptl_crystal_F_000             632
_[local]_cod_data_source_file    as0570.cif
_[local]_cod_data_source_block   as0570a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .0 .25640(10) .0
N(1) .0875(2) .1804(2) -.0653(4)
C(1) .0510(2) .0898(2) -.0372(4)
C(2) .1090(3) .0 -.0792(7)
C(3) .2073(3) .0 -.1463(7)
C(4) .2655(3) -.0873(3) -.1846(5)
N(2) .3202(3) -.1511(3) -.2193(5)
S(2) .11480(10) -.11010(10) .42030(10)
C(5) .0489(4) .0 .4651(7)
C(6) .2267(3) -.0515(3) .3364(5)
C(7) .3112(3) -.1026(4) .2757(6)
C(8) .3967(3) -.0515(4) .2144(6)
H(7) .309(3) -.171(4) .259(6)
H(8) .453(3) -.085(3) .163(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) N(1) 1.606(3)
N(1) C(1) 1.332(4)
C(1) C(2) 1.464(4)
C(2) C(3) 1.366(6)
C(3) C(4) 1.431(5)
C(4) N(2) 1.147(5)
S(2) C(5) 1.750(3)
S(2) C(6) 1.766(4)
C(6) C(7) 1.371(6)
C(7) C(8) 1.382(6)
C(7) H(7) 0.93(5)
C(8) H(8) 0.94(4)