#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100114.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_4100114
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0503884
_journal_year                    2005
_chemical_formula_moiety         '(C12 H11 N O S6)2, AsF6'
_chemical_formula_sum            'C24 H22 As F6 N2 O2 S12'
_chemical_formula_weight         944.08
_chemical_name_common            '2 EDT-TTF(methyloxazoline) AsF6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.523(4)
_cell_angle_beta                 86.529(3)
_cell_angle_gamma                85.458(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4102(3)
_cell_length_b                   7.5058(4)
_cell_length_c                   17.9870(4)
_cell_measurement_temperature    293(2)
_cell_volume                     856.03(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.831
_cod_database_code               4100114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
As1 As 0.5000 0.0000 0.0000 0.0525(2) Uani 1 2 d S . .
F1 F 0.3410(5) 0.0260(5) 0.07854(14) 0.0841(9) Uani 1 1 d . . .
F2 F 0.6504(6) -0.1591(5) 0.05058(18) 0.1006(11) Uani 1 1 d . . .
F3 F 0.6522(6) 0.1584(5) 0.02318(19) 0.1004(11) Uani 1 1 d . . .
S1 S 0.83184(12) -0.34400(12) 0.60653(4) 0.0343(2) Uani 1 1 d . . .
S2 S 1.28270(12) -0.36745(12) 0.56272(4) 0.0353(2) Uani 1 1 d . . .
S3 S 0.72920(12) -0.14132(12) 0.44548(4) 0.0337(2) Uani 1 1 d . . .
S4 S 1.17589(11) -0.16797(12) 0.39759(4) 0.0334(2) Uani 1 1 d . . .
S5 S 0.58566(13) 0.03466(15) 0.30136(5) 0.0470(3) Uani 1 1 d . . .
S6 S 1.11595(13) -0.00241(14) 0.24234(5) 0.0414(3) Uani 1 1 d . . .
C1 C 1.0052(5) -0.4395(5) 0.67394(18) 0.0337(7) Uani 1 1 d . . .
C2 C 1.2100(5) -0.4497(5) 0.65368(18) 0.0360(8) Uani 1 1 d . . .
H2 H 1.3094 -0.4991 0.6872 0.043 Uiso 1 1 calc R . .
C3 C 1.0277(5) -0.2981(4) 0.53751(17) 0.0280(7) Uani 1 1 d . . .
C4 C 0.9837(5) -0.2112(4) 0.46836(17) 0.0288(7) Uani 1 1 d . . .
C5 C 0.7953(5) -0.0558(5) 0.35361(18) 0.0328(7) Uani 1 1 d . . .
C6 C 1.0003(5) -0.0683(5) 0.33102(17) 0.0303(7) Uani 1 1 d . . .
C7A C 0.6979(9) -0.0135(11) 0.2095(3) 0.0428(14) Uani 0.70 1 d P . .
H7A1 H 0.7318 -0.1419 0.2102 0.051 Uiso 0.70 1 calc PR . .
H7A2 H 0.5947 0.0218 0.1723 0.051 Uiso 0.70 1 calc PR . .
C7B C 0.699(2) 0.110(3) 0.2127(8) 0.053(4) Uani 0.30 1 d P . .
H7B1 H 0.5952 0.1121 0.1757 0.064 Uiso 0.30 1 calc PR . .
H7B2 H 0.7367 0.2325 0.2136 0.064 Uiso 0.30 1 calc PR . .
C8B C 0.897(4) -0.005(3) 0.1875(12) 0.046(5) Uani 0.30 1 d P . .
H8B1 H 0.9365 0.0373 0.1360 0.055 Uiso 0.30 1 calc PR . .
H8B2 H 0.8609 -0.1285 0.1885 0.055 Uiso 0.30 1 calc PR . .
C8A C 0.8905(14) 0.0825(12) 0.1875(5) 0.044(2) Uani 0.70 1 d P . .
H8A1 H 0.8602 0.2091 0.1931 0.053 Uiso 0.70 1 calc PR . .
H8A2 H 0.9273 0.0721 0.1349 0.053 Uiso 0.70 1 calc PR . .
C9 C 0.9106(6) -0.4991(5) 0.74757(19) 0.0404(9) Uani 1 1 d D . .
N1A N 0.7169(14) -0.508(4) 0.7596(11) 0.043(4) Uani 0.50 1 d PD . .
O1A O 1.041(4) -0.552(4) 0.8048(12) 0.053(7) Uani 0.50 1 d PD . .
C10A C 0.871(4) -0.579(4) 0.8721(14) 0.061(8) Uani 0.50 1 d P . .
H10A H 0.9024 -0.6916 0.9030 0.073 Uiso 0.50 1 calc PR . .
H10B H 0.8656 -0.4813 0.9032 0.073 Uiso 0.50 1 calc PR . .
C11A C 0.677(4) -0.582(3) 0.8377(11) 0.039(3) Uani 0.50 1 d P . .
H11A H 0.6298 -0.7039 0.8414 0.047 Uiso 0.50 1 calc PR . .
C12A C 0.5298(16) -0.4599(13) 0.8798(5) 0.064(3) Uani 0.50 1 d P . .
H12A H 0.3918 -0.4585 0.8618 0.097 Uiso 0.50 1 calc PR . .
H12B H 0.5765 -0.3405 0.8726 0.097 Uiso 0.50 1 calc PR . .
H12C H 0.5267 -0.5024 0.9322 0.097 Uiso 0.50 1 calc PR . .
N1B N 1.029(4) -0.556(5) 0.8005(14) 0.051(8) Uani 0.50 1 d PD . .
O1B O 0.6997(13) -0.488(4) 0.7573(10) 0.069(7) Uani 0.50 1 d PD . .
C10B C 0.666(6) -0.530(4) 0.8400(17) 0.100(11) Uani 0.50 1 d P . .
H10C H 0.5650 -0.6194 0.8525 0.120 Uiso 0.50 1 calc PR . .
H10D H 0.6204 -0.4228 0.8639 0.120 Uiso 0.50 1 calc PR . .
C11B C 0.908(4) -0.610(4) 0.8640(13) 0.050(5) Uani 0.50 1 d P . .
H11B H 0.9195 -0.7406 0.8774 0.059 Uiso 0.50 1 calc PR . .
C12B C 0.926(3) -0.495(2) 0.9368(7) 0.124(5) Uani 0.50 1 d P . .
H12D H 1.0581 -0.5286 0.9589 0.185 Uiso 0.50 1 calc PR . .
H12E H 0.8140 -0.5224 0.9732 0.185 Uiso 0.50 1 calc PR . .
H12F H 0.9164 -0.3690 0.9203 0.185 Uiso 0.50 1 calc PR . .
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
As1 F2 1.692(3) . ?
As1 F2 1.692(3) 2_655 ?
As1 F3 1.698(3) . ?
As1 F3 1.698(3) 2_655 ?
As1 F1 1.711(3) 2_655 ?
As1 F1 1.711(3) . ?
S1 C3 1.738(3) . ?
S1 C1 1.749(3) . ?
S2 C2 1.732(3) . ?
S2 C3 1.747(3) . ?
S3 C4 1.733(3) . ?
S3 C5 1.744(3) . ?
S4 C4 1.739(3) . ?
S4 C6 1.757(3) . ?
S5 C5 1.737(3) . ?
S5 C7B 1.765(15) . ?
S5 C7A 1.824(6) . ?
S6 C6 1.754(3) . ?
S6 C8B 1.77(3) . ?
S6 C8A 1.831(9) . ?
C1 C2 1.340(5) . ?
C1 C9 1.461(4) . ?
C3 C4 1.372(4) . ?
C5 C6 1.351(5) . ?
C7A C8A 1.489(11) . ?
C7B C8B 1.55(2) . ?
C9 N1A 1.253(9) . ?
C9 N1B 1.268(9) . ?
C9 O1B 1.350(8) . ?
C9 O1A 1.370(8) . ?
N1A C11A 1.47(3) . ?
O1A C10A 1.59(4) . ?
C10A C11A 1.42(4) . ?
C11A C12A 1.50(2) . ?
N1B C11B 1.38(4) . ?
O1B C10B 1.49(4) . ?
C10B C11B 1.68(4) . ?
C11B C12B 1.66(3) . ?
