#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051097.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_7051097
loop_
_publ_author_name
'Dautel, O. J.'
'Fourmigue, M.'
_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         'C9 H6 F2 S6, C12 F4 N4'
_chemical_formula_sum            'C21 H6 F6 N4 S6'
_chemical_formula_weight         620.66
_chemical_name_common            'F2PDT-TTF, TCNQF4'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.546(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7985(15)
_cell_length_b                   7.0222(5)
_cell_length_c                   23.996(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2322.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.775
_refine_ls_R_factor_obs          0.0449
_refine_ls_wR_factor_obs         0.1057
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7051097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.38136(6) 0.83788(13) 0.70872(4) 0.0483(2) Uani 1 d . .
S2 S 0.52127(7) 0.9324(2) 0.60866(4) 0.0588(3) Uani 1 d . .
S3 S 0.54485(6) 0.53305(15) 0.58687(3) 0.0521(2) Uani 1 d . .
S4 S 0.41140(6) 0.43502(13) 0.69089(3) 0.0453(2) Uani 1 d . .
S5 S 0.30877(7) 0.31063(14) 0.78890(4) 0.0529(2) Uani 1 d . .
S6 S 0.26892(6) 0.78322(13) 0.81075(3) 0.0464(2) Uani 1 d . .
C1 C 0.4375(2) 0.6642(5) 0.67174(13) 0.0441(8) Uani 1 d . .
C2 C 0.4955(2) 0.7043(5) 0.62749(13) 0.0460(8) Uani 1 d . .
C3 C 0.5887(3) 0.8716(7) 0.5540(2) 0.0628(11) Uani 1 d . .
H3 H 0.6169(3) 0.9638(7) 0.5321(2) 0.075 Uiso 1 calc R .
C4 C 0.5998(3) 0.6883(7) 0.5437(2) 0.0612(10) Uani 1 d . .
H4 H 0.6359(3) 0.6459(7) 0.5143(2) 0.073 Uiso 1 calc R .
C5 C 0.3458(2) 0.4978(5) 0.74759(12) 0.0403(7) Uani 1 d . .
C6 C 0.1790(3) 0.3325(6) 0.7820(2) 0.0564(9) Uani 1 d . .
H6A H 0.1609(3) 0.3562(6) 0.7431(2) 0.068 Uiso 1 calc R .
H6B H 0.1505(3) 0.2117(6) 0.7921(2) 0.068 Uiso 1 calc R .
C7 C 0.1355(3) 0.4863(6) 0.81649(14) 0.0534(9) Uani 1 d . .
C8 C 0.1487(2) 0.6875(5) 0.79869(14) 0.0500(8) Uani 1 d . .
H8A H 0.1036(2) 0.7666(5) 0.81817(14) 0.060 Uiso 1 calc R .
H8B H 0.1316(2) 0.6966(5) 0.75914(14) 0.060 Uiso 1 calc R .
C9 C 0.3310(2) 0.6841(5) 0.75594(12) 0.0402(7) Uani 1 d . .
F1 F 0.0382(2) 0.4537(4) 0.81530(11) 0.0816(7) Uani 1 d . .
F2 F 0.1657(2) 0.4654(3) 0.87098(8) 0.0729(7) Uani 1 d . .
C10 C 0.8217(2) 0.2881(5) 0.45434(12) 0.0408(7) Uani 1 d . .
C11 C 0.9035(2) 0.2482(4) 0.49038(11) 0.0352(7) Uani 1 d . .
C12 C 0.9992(2) 0.2791(5) 0.47568(11) 0.0380(7) Uani 1 d . .
C13 C 1.0777(2) 0.2407(5) 0.50992(12) 0.0368(7) Uani 1 d . .
C14 C 1.0712(2) 0.1643(4) 0.56395(11) 0.0353(6) Uani 1 d . .
C15 C 0.9750(2) 0.1331(5) 0.57841(12) 0.0394(7) Uani 1 d . .
C16 C 0.8964(2) 0.1708(5) 0.54442(12) 0.0387(7) Uani 1 d . .
C17 C 1.1526(2) 0.1221(5) 0.59919(12) 0.0418(7) Uani 1 d . .
C18 C 1.1450(3) 0.0505(5) 0.65390(13) 0.0493(8) Uani 1 d . .
C19 C 1.2493(3) 0.1651(5) 0.58551(13) 0.0486(8) Uani 1 d . .
C20 C 0.7258(3) 0.2745(5) 0.47239(14) 0.0493(8) Uani 1 d . .
C21 C 0.8271(2) 0.3658(5) 0.40015(14) 0.0438(8) Uani 1 d . .
F3 F 0.80908(13) 0.1284(3) 0.56274(8) 0.0593(6) Uani 1 d . .
F4 F 1.01454(13) 0.3486(3) 0.42524(7) 0.0583(6) Uani 1 d . .
F5 F 1.16498(12) 0.2744(3) 0.49023(7) 0.0581(6) Uani 1 d . .
F6 F 0.95830(15) 0.0571(3) 0.62840(8) 0.0607(6) Uani 1 d . .
N1 N 0.6474(2) 0.2694(5) 0.48532(15) 0.0693(9) Uani 1 d . .
N2 N 0.8243(2) 0.4294(5) 0.35635(13) 0.0605(8) Uani 1 d . .
N3 N 1.3282(2) 0.1991(6) 0.57747(13) 0.0656(9) Uani 1 d . .
N4 N 1.1439(3) -0.0081(5) 0.69814(13) 0.0728(10) Uani 1 d . .
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 1.714(3) . ?
S1 C9 1.733(3) . ?
S2 C3 1.696(4) . ?
S2 C2 1.706(4) . ?
S3 C4 1.704(4) . ?
S3 C2 1.708(4) . ?
S4 C1 1.716(4) . ?
S4 C5 1.725(3) . ?
S5 C5 1.737(3) . ?
S5 C6 1.798(4) . ?
S6 C9 1.746(3) . ?
S6 C8 1.801(4) . ?
C1 C2 1.386(4) . ?
C3 C4 1.321(6) . ?
C5 C9 1.340(5) . ?
C6 C7 1.501(5) . ?
C7 F1 1.361(4) . ?
C7 F2 1.363(4) . ?
C7 C8 1.490(5) . ?
C10 C20 1.413(5) . ?
C10 C21 1.415(5) . ?
C10 C11 1.419(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.413(4) . ?
C12 F4 1.331(3) . ?
C12 C13 1.357(4) . ?
C13 F5 1.334(3) . ?
C13 C14 1.410(4) . ?
C14 C15 1.404(4) . ?
C14 C17 1.408(4) . ?
C15 F6 1.342(3) . ?
C15 C16 1.354(4) . ?
C16 F3 1.334(3) . ?
C17 C18 1.414(5) . ?
C17 C19 1.420(5) . ?
C18 N4 1.139(4) . ?
C19 N3 1.140(4) . ?
C20 N1 1.139(4) . ?
C21 N2 1.141(4) . ?
