#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051098.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_7051098
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              834
_journal_page_last               838
_journal_paper_doi               10.1039/b010099o
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C11 H8 F2 S8, C12 F4 N4, C2 H3 Cl3'
_chemical_formula_sum            'C25 H11 Cl3 F6 N4 S8'
_chemical_formula_weight         844.21
_chemical_name_common            'F2PDT-EDT-TTF, TCNQF4, TCE'
_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                93.28(3)
_cell_angle_beta                 101.93(3)
_cell_angle_gamma                92.84(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5798(17)
_cell_length_b                   11.544(2)
_cell_length_c                   15.944(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1539.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.821
_cod_database_code               7051098
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
S1 S 0.03183(19) -0.19525(13) -0.06851(11) 0.0322(4) Uani 1 1 d . . .
S2 S -0.01505(19) -0.19001(13) 0.12556(10) 0.0310(4) Uani 1 1 d . . .
S3 S -0.0924(2) -0.19583(14) 0.29890(11) 0.0378(4) Uani 1 1 d . . .
S4 S 0.1873(2) 0.02749(15) 0.35600(11) 0.0414(5) Uani 1 1 d . . .
S5 S 0.22200(18) 0.00381(13) 0.17338(10) 0.0296(4) Uani 1 1 d . . .
S6 S 0.27849(18) -0.00666(13) -0.02204(11) 0.0308(4) Uani 1 1 d . . .
S7 S 0.3564(2) 0.00014(16) -0.19182(12) 0.0423(5) Uani 1 1 d . . .
S8 S 0.0609(2) -0.23044(15) -0.24859(11) 0.0401(5) Uani 1 1 d . . .
C1 C 0.1357(6) -0.0950(5) 0.0099(4) 0.0263(14) Uani 1 1 d . . .
C2 C 0.1158(6) -0.0930(5) 0.0931(4) 0.0245(14) Uani 1 1 d . . .
C3 C 0.0175(7) -0.1331(5) 0.2304(4) 0.0269(14) Uani 1 1 d . . .
C4 C 0.0633(8) -0.2602(5) 0.3726(4) 0.0441(18) Uani 1 1 d . . .
H4A H 0.0147 -0.3214 0.3998 0.053 Uiso 1 1 calc R . .
H4B H 0.1337 -0.2962 0.3398 0.053 Uiso 1 1 calc R . .
C5 C 0.1639(8) -0.1764(6) 0.4427(4) 0.0418(17) Uani 1 1 d . . .
C6 C 0.2771(8) -0.0884(6) 0.4162(4) 0.0444(18) Uani 1 1 d . . .
H6A H 0.3411 -0.1292 0.3820 0.053 Uiso 1 1 calc R . .
H6B H 0.3491 -0.0540 0.4677 0.053 Uiso 1 1 calc R . .
C7 C 0.1290(7) -0.0438(5) 0.2527(4) 0.0299(15) Uani 1 1 d . . .
C8 C 0.2398(7) -0.0656(5) -0.1281(4) 0.0287(14) Uani 1 1 d . . .
C9 C 0.2918(9) -0.0844(6) -0.2938(5) 0.054(2) Uani 1 1 d . . .
H9A H 0.2035 -0.0474 -0.3278 0.065 Uiso 1 1 calc R . .
H9B H 0.3787 -0.0814 -0.3243 0.065 Uiso 1 1 calc R . .
C10 C 0.2415(9) -0.2076(6) -0.2892(5) 0.055(2) Uani 1 1 d . . .
H10A H 0.3273 -0.2441 -0.2527 0.066 Uiso 1 1 calc R . .
H10B H 0.2252 -0.2462 -0.3463 0.066 Uiso 1 1 calc R . .
C11 C 0.1265(7) -0.1542(5) -0.1494(4) 0.0307(15) Uani 1 1 d . . .
F1 F 0.2564(5) -0.2445(4) 0.4987(3) 0.0646(12) Uani 1 1 d . . .
F2 F 0.0692(5) -0.1219(3) 0.4888(2) 0.0546(11) Uani 1 1 d . . .
C12 C 0.3935(7) -0.6044(5) -0.1171(4) 0.0298(14) Uani 1 1 d . . .
C13 C 0.3021(7) -0.5167(5) -0.0876(4) 0.0331(16) Uani 1 1 d . . .
C14 C 0.2651(7) -0.5128(5) -0.0093(4) 0.0320(16) Uani 1 1 d . . .
C15 C 0.3137(7) -0.5922(5) 0.0535(4) 0.0293(15) Uani 1 1 d . . .
C16 C 0.4057(7) -0.6791(5) 0.0241(4) 0.0295(15) Uani 1 1 d . . .
C17 C 0.4416(7) -0.6846(5) -0.0541(4) 0.0300(15) Uani 1 1 d . . .
C18 C 0.4304(7) -0.6100(5) -0.1984(4) 0.0321(15) Uani 1 1 d . . .
C19 C 0.3591(9) -0.5401(6) -0.2662(5) 0.0442(18) Uani 1 1 d . . .
C20 C 0.5254(9) -0.6954(6) -0.2275(5) 0.0430(18) Uani 1 1 d . . .
C21 C 0.2787(7) -0.5858(5) 0.1359(4) 0.0318(15) Uani 1 1 d . . .
C22 C 0.1736(8) -0.5044(6) 0.1627(4) 0.0403(17) Uani 1 1 d . . .
C23 C 0.3275(8) -0.6679(6) 0.1978(5) 0.0373(16) Uani 1 1 d . . .
F3 F 0.2564(5) -0.4315(3) -0.1382(3) 0.0494(11) Uani 1 1 d . . .
F4 F 0.1816(5) -0.4232(3) 0.0118(3) 0.0574(12) Uani 1 1 d . . .
F5 F 0.4617(5) -0.7614(3) 0.0780(2) 0.0476(10) Uani 1 1 d . . .
F6 F 0.5326(5) -0.7714(3) -0.0723(2) 0.0518(11) Uani 1 1 d . . .
N1 N 0.3048(9) -0.4892(6) -0.3233(5) 0.068(2) Uani 1 1 d . . .
N2 N 0.6015(9) -0.7621(6) -0.2526(4) 0.0639(19) Uani 1 1 d . . .
N3 N 0.0885(8) -0.4428(6) 0.1860(4) 0.0602(18) Uani 1 1 d . . .
N4 N 0.3623(8) -0.7335(5) 0.2481(4) 0.0549(17) Uani 1 1 d . . .
Cl1 Cl 0.3188(3) 0.2240(2) 0.53767(15) 0.0743(7) Uani 1 1 d . . .
Cl2 Cl 0.0744(4) 0.4009(3) 0.4360(2) 0.1165(10) Uani 1 1 d . . .
Cl3 Cl 0.3440(4) 0.5151(3) 0.3916(2) 0.1187(10) Uani 1 1 d . . .
C24 C 0.2523(12) 0.4205(7) 0.4508(7) 0.091(3) Uani 1 1 d . . .
H24 H 0.2792 0.4596 0.5086 0.109 Uiso 1 1 calc R . .
C25 C 0.3500(12) 0.3166(9) 0.4608(7) 0.097(3) Uani 1 1 d . . .
H25A H 0.4618 0.3437 0.4741 0.116 Uiso 1 1 calc R . .
H25B H 0.3302 0.2720 0.4058 0.116 Uiso 1 1 calc R . .
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
S1 C1 1.722(6) . ?
S1 C11 1.736(6) . ?
S2 C2 1.721(6) . ?
S2 C3 1.723(6) . ?
S3 C3 1.748(6) . ?
S3 C4 1.808(7) . ?
S4 C7 1.762(6) . ?
S4 C6 1.802(7) . ?
S5 C2 1.723(6) . ?
S5 C7 1.729(6) . ?
S6 C1 1.730(6) . ?
S6 C8 1.746(6) . ?
S7 C8 1.744(6) . ?
S7 C9 1.816(7) . ?
S8 C11 1.736(6) . ?
S8 C10 1.813(7) . ?
C1 C2 1.372(8) . ?
C3 C7 1.351(8) . ?
C4 C5 1.525(9) . ?
C5 F2 1.356(7) . ?
C5 F1 1.376(7) . ?
C5 C6 1.509(9) . ?
C8 C11 1.354(8) . ?
C9 C10 1.476(9) . ?
C12 C18 1.395(8) . ?
C12 C17 1.418(8) . ?
C12 C13 1.428(8) . ?
C13 F3 1.331(7) . ?
C13 C14 1.348(9) . ?
C14 F4 1.353(6) . ?
C14 C15 1.410(8) . ?
C15 C21 1.406(8) . ?
C15 C16 1.423(8) . ?
C16 C17 1.343(8) . ?
C16 F5 1.356(7) . ?
C17 F6 1.355(6) . ?
C18 C20 1.427(9) . ?
C18 C19 1.439(10) . ?
C19 N1 1.143(9) . ?
C20 N2 1.141(8) . ?
C21 C23 1.422(9) . ?
C21 C22 1.441(9) . ?
C22 N3 1.144(8) . ?
C23 N4 1.140(8) . ?
Cl1 C25 1.725(10) . ?
Cl2 C24 1.500(10) . ?
Cl3 C24 1.745(9) . ?
C24 C25 1.495(12) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142372
