#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100230
loop_
_publ_author_name
'Michio M. Matsushita'
'Tadashi Sugawara'
_publ_section_title
;
Current-Induced Low-Resistance State and Its Crystal Structure
of a TTF-Based Dimeric Donor Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H30 Br Cl6 S16'
_chemical_formula_weight         1172.09
_chemical_name_common            gammma-TBC3_Br_TCE2
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4007(3)
_cell_length_b                   12.4007(3)
_cell_length_c                   29.8325(10)
_cell_measurement_temperature    270(2)
_cell_volume                     4587.6(2)
_diffrn_ambient_temperature      270(2)
_exptl_crystal_density_diffrn    1.697
_cod_database_code               4100230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71585(17) 0.70071(15) 0.10964(9) 0.0673(4) Uani 0.90 1 d P A 1
Br2 Br 0.700(2) 0.702(3) 0.1196(12) 0.102(11) Uiso 0.10 1 d P B 1
Cl1 Cl 0.7497(4) 0.8570(3) 0.24688(16) 0.165(2) Uani 1 1 d . C 1
Cl2 Cl 0.8038(6) 0.6520(6) 0.3017(3) 0.239(3) Uani 1 1 d . C 1
Cl3 Cl 0.9528(15) 0.7180(15) 0.2259(5) 0.476(11) Uani 1 1 d . C 1
Cl4 Cl 0.1956(9) 0.7886(9) 0.1795(6) 0.496(14) Uani 1 1 d . D 1
Cl5 Cl 0.2688(6) 0.5643(3) 0.2165(2) 0.201(3) Uani 1 1 d . D 1
Cl6 Cl 0.4310(8) 0.7206(8) 0.2201(3) 0.296(5) Uani 1 1 d . D 1
S1 S 0.31903(13) 0.06342(13) 0.18233(8) 0.0560(5) Uani 1 1 d . E 1
S2 S 0.34739(13) 0.29540(14) 0.18653(8) 0.0544(5) Uani 1 1 d . E 1
S3 S 0.06050(13) 0.09695(14) 0.17520(8) 0.0553(5) Uani 1 1 d . E 1
S4 S 0.09043(13) 0.32897(13) 0.18149(7) 0.0533(5) Uani 1 1 d . E 1
S5 S 0.5560(2) 0.0162(3) 0.17517(10) 0.0555(7) Uani 0.85 1 d P E 1
S6 S 0.5909(6) 0.2796(6) 0.1770(2) 0.0478(12) Uani 0.70 1 d P E 1
S7 S -0.17907(14) 0.11516(16) 0.15926(8) 0.0605(5) Uani 1 1 d . E 1
S8 S -0.14216(14) 0.37986(16) 0.16320(8) 0.0579(5) Uani 1 1 d . E 1
S9 S 0.32768(14) 0.04702(13) 0.03382(8) 0.0551(5) Uani 1 1 d . E 1
S10 S 0.09385(14) 0.07785(13) 0.02835(7) 0.0549(5) Uani 1 1 d . E 1
S11 S 0.36275(14) 0.30563(14) 0.03343(8) 0.0587(5) Uani 1 1 d . E 1
S12 S 0.12857(14) 0.33605(14) 0.02861(9) 0.0638(6) Uani 1 1 d . E 1
S13 S 0.3067(3) -0.1945(3) 0.04756(14) 0.0488(7) Uani 0.85 1 d P E 1
S14 S 0.04456(15) -0.15594(14) 0.04367(8) 0.0613(5) Uani 1 1 d . E 1
S15 S 0.40623(16) 0.54088(14) 0.04802(7) 0.0580(5) Uani 1 1 d . E 1
S16 S 0.14245(16) 0.57579(14) 0.04516(8) 0.0610(5) Uani 1 1 d . E 1
C1 C 0.2591(5) 0.1887(5) 0.1832(3) 0.0504(17) Uani 1 1 d . E 1
C2 C 0.1493(5) 0.2029(5) 0.1810(3) 0.0485(16) Uani 1 1 d . E 1
C3 C -0.0538(5) 0.1738(5) 0.1656(3) 0.0481(16) Uani 1 1 d . E 1
C4 C -0.0399(5) 0.2850(5) 0.1670(3) 0.0509(17) Uani 1 1 d . E 1
C5 C 0.4489(5) 0.1126(6) 0.1748(3) 0.0379(16) Uani 0.80 1 d P E 1
C6 C 0.4625(5) 0.2201(6) 0.1761(3) 0.0497(16) Uani 1 1 d . E 1
C7 C 0.2190(5) 0.1390(5) 0.0312(2) 0.0475(16) Uani 1 1 d . E 1
C8 C 0.2360(5) 0.2440(5) 0.0311(3) 0.0516(18) Uani 1 1 d . E 1
C9 C 0.2453(6) -0.0667(5) 0.0439(3) 0.0515(17) Uani 1 1 d . E 1
C10 C 0.1396(5) -0.0529(5) 0.0427(3) 0.0489(16) Uani 1 1 d . E 1
C11 C 0.3108(5) 0.4356(5) 0.0444(3) 0.0466(15) Uani 1 1 d . E 1
C12 C 0.2069(6) 0.4507(5) 0.0419(3) 0.0481(16) Uani 1 1 d . E 1
C13 C 0.5451(7) -0.0432(8) 0.1182(4) 0.068(3) Uani 0.85 1 d P E 1
C14 C 0.4443(6) -0.1121(7) 0.1119(3) 0.066(2) Uani 1 1 d . E 1
C15 C 0.4425(6) -0.1559(5) 0.0669(3) 0.0514(17) Uani 1 1 d . E 1
C16 C 0.5606(12) 0.4222(14) 0.1619(5) 0.041(3) Uani 0.70 1 d P E 1
C17 C 0.5162(9) 0.4258(8) 0.1140(4) 0.054(2) Uani 0.70 1 d P E 1
C18 C 0.4545(9) 0.5278(9) 0.1073(5) 0.057(3) Uani 0.70 1 d P E 1
C19 C -0.1416(6) -0.0204(6) 0.1457(3) 0.061(2) Uani 1 1 d . E 1
H1 H -0.0914 -0.0458 0.1683 0.073 Uiso 1 1 calc R E 1
H2 H -0.2055 -0.0653 0.1475 0.073 Uiso 1 1 calc R E 1
C20 C -0.0908(6) -0.0366(6) 0.1001(3) 0.0597(19) Uani 1 1 d . E 1
H3 H -0.1476 -0.0414 0.0779 0.072 Uiso 1 1 calc R E 1
H4 H -0.0475 0.0263 0.0930 0.072 Uiso 1 1 calc R E 1
C21 C -0.0216(7) -0.1345(7) 0.0967(3) 0.071(2) Uani 1 1 d . E 1
H5 H -0.0658 -0.1971 0.1032 0.085 Uiso 1 1 calc R E 1
H6 H 0.0333 -0.1304 0.1198 0.085 Uiso 1 1 calc R E 1
C22 C -0.1193(6) 0.4384(7) 0.1082(3) 0.072(2) Uani 1 1 d . E 1
H7 H -0.1197 0.3813 0.0860 0.086 Uiso 1 1 calc R E 1
H8 H -0.1782 0.4871 0.1013 0.086 Uiso 1 1 calc R E 1
C23 C -0.0114(8) 0.5010(7) 0.1048(3) 0.076(3) Uani 1 1 d . E 1
H9 H 0.0485 0.4543 0.1126 0.091 Uiso 1 1 calc R E 1
H10 H -0.0116 0.5619 0.1252 0.091 Uiso 1 1 calc R E 1
C24 C -0.0002(6) 0.5404(6) 0.0556(3) 0.066(2) Uani 1 1 d . E 1
H11 H -0.0457 0.6030 0.0508 0.079 Uiso 1 1 calc R E 1
H12 H -0.0228 0.4840 0.0352 0.079 Uiso 1 1 calc R E 1
H13 H 0.4329 -0.1639 0.1379 0.049 Uiso 1 1 d . F 1
H14 H 0.3837 -0.0581 0.1111 0.049 Uiso 1 1 d . G 1
H15 H 0.4689 -0.1025 0.0474 0.049 Uiso 1 1 d . H 1
H16 H 0.4855 -0.2160 0.0627 0.049 Uiso 1 1 d . I 1
C25 C 0.798(3) 0.661(3) 0.2424(11) 0.241(12) Uiso 1 1 d . C 1
C26 C 0.7375(18) 0.731(2) 0.2288(8) 0.175(8) Uiso 1 1 d . C 1
C27 C 0.2942(17) 0.675(2) 0.2455(8) 0.192(8) Uiso 1 1 d . D 1
C28 C 0.2483(15) 0.8043(14) 0.2280(7) 0.147(6) Uiso 1 1 d . D 1
C29 C 0.507(4) -0.101(3) 0.153(2) 0.071(19) Uani 0.15 1 d P J 2
C30 C 0.537(2) 0.419(4) 0.1727(10) 0.038(8) Uani 0.30 1 d P K 2
C31 C 0.4690(19) 0.490(2) 0.1313(9) 0.046(5) Uani 0.30 1 d P K 2
C32 C 0.5149(16) 0.4862(19) 0.0853(10) 0.052(6) Uani 0.30 1 d P K 2
S17 S 0.5471(15) 0.0410(19) 0.145(2) 0.19(2) Uani 0.15 1 d P J 2
S18 S 0.5798(13) 0.2932(14) 0.1607(5) 0.057(3) Uani 0.30 1 d P K 2
S19 S 0.318(3) -0.176(2) 0.0619(15) 0.122(16) Uani 0.15 1 d P L 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C26 1.66(2) . ?
Cl2 C25 1.78(3) . ?
Cl3 C25 2.10(3) . ?
Cl4 C28 1.60(2) . ?
Cl5 C27 1.65(2) . ?
Cl6 C27 1.95(2) . ?
S1 C1 1.722(7) . ?
S1 C5 1.737(7) . ?
S2 C1 1.720(7) . ?
S2 C6 1.734(6) . ?
S3 C2 1.723(7) . ?
S3 C3 1.732(7) . ?
S4 C2 1.726(7) . ?
S4 C4 1.759(7) . ?
S5 C5 1.787(7) . ?
S5 C13 1.857(11) . ?
S6 C6 1.756(10) . ?
S6 C16 1.863(19) . ?
S7 C3 1.725(7) . ?
S7 C19 1.790(8) . ?
S8 C4 1.734(7) . ?
S8 C22 1.816(10) . ?
S9 C9 1.767(7) . ?
S9 C7 1.768(7) . ?
S10 C7 1.729(7) . ?
S10 C10 1.770(6) . ?
S11 C8 1.749(7) . ?
S11 C11 1.767(6) . ?
S12 C8 1.756(6) . ?
S12 C12 1.767(6) . ?
S13 C9 1.762(8) . ?
S13 C15 1.844(8) . ?
S14 C10 1.739(6) . ?
S14 C21 1.802(9) . ?
S15 C11 1.765(6) . ?
S15 C18 1.875(15) . ?
S16 C12 1.747(6) . ?
S16 C24 1.849(8) . ?
C1 C2 1.374(9) . ?
C3 C4 1.390(9) . ?
C5 C6 1.344(10) . ?
C7 C8 1.319(10) . ?
C9 C10 1.323(10) . ?
C11 C12 1.304(9) . ?
C13 C14 1.527(12) . ?
C14 C15 1.447(12) . ?
C16 C17 1.53(2) . ?
C17 C18 1.492(14) . ?
C19 C20 1.512(12) . ?
C20 C21 1.491(11) . ?
C22 C23 1.551(12) . ?
C23 C24 1.554(13) . ?
C25 C26 1.21(3) . ?
C27 C28 1.79(3) . ?
C29 S17 1.84(5) . ?
C30 S18 1.69(5) . ?
C30 C31 1.74(5) . ?
C31 C32 1.49(4) . ?
