#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100232.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_7100232
loop_
_publ_author_name
'J. Rawson'
'Antonio Alberola'
'Caroline S. Clarke'
'Delia A. Haynes'
'Sofia I. Pascu'
_publ_section_title
;
Crystal structures and magnetic properties of a
sterically encumbered dithiadiazolyl radical, 2,4,6-(F3C)3C6H2CNSSN
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508371k
_journal_year                    2005
_chemical_formula_sum            'C10 H2 F9 N2 S2'
_chemical_formula_weight         385.26
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6507(6)
_cell_length_b                   7.9712(3)
_cell_length_c                   19.0992(6)
_cell_measurement_temperature    180(2)
_cell_volume                     2687.21(16)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.905
_cod_database_code               7100232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
S11 S -0.00937(6) 1.26373(14) 0.79565(6) 0.0492(3) Uani 1 1 d . . .
S12 S -0.07307(6) 1.1662(2) 0.71567(7) 0.0856(5) Uani 1 1 d . . .
N11 N 0.07077(17) 1.1906(4) 0.76515(19) 0.0456(9) Uani 1 1 d . . .
N12 N -0.0009(2) 1.0817(6) 0.67465(18) 0.0713(12) Uani 1 1 d . . .
C10 C 0.06416(18) 1.1063(5) 0.70629(18) 0.0321(8) Uani 1 1 d . . .
C11 C 0.13377(17) 1.0244(4) 0.67756(16) 0.0288(7) Uani 1 1 d . . .
C12 C 0.18165(19) 1.1085(5) 0.63098(19) 0.0319(8) Uani 1 1 d . B .
C13 C 0.24859(19) 1.0337(5) 0.60818(19) 0.0378(8) Uani 1 1 d . . .
H13A H 0.2805 1.0908 0.5760 0.045 Uiso 1 1 calc R . .
C14 C 0.2684(2) 0.8768(5) 0.63235(19) 0.0358(8) Uani 1 1 d . A .
C15 C 0.2210(2) 0.7895(4) 0.67734(19) 0.0348(8) Uani 1 1 d . . .
H15A H 0.2342 0.6801 0.6928 0.042 Uiso 1 1 calc R . .
C16 C 0.15343(19) 0.8642(4) 0.69966(17) 0.0301(8) Uani 1 1 d . C .
C17 C 0.3422(3) 0.7982(6) 0.6111(2) 0.0597(13) Uani 1 1 d D . .
F17A F 0.3976(5) 0.8746(15) 0.6477(6) 0.115(5) Uani 0.50 1 d PD A 1
F17B F 0.3618(9) 0.8176(19) 0.5477(4) 0.114(8) Uani 0.50 1 d PD A 1
F17C F 0.3499(7) 0.6452(11) 0.6308(7) 0.102(4) Uani 0.50 1 d PD A 1
F17D F 0.3875(7) 0.771(2) 0.6603(5) 0.135(8) Uani 0.50 1 d PD A 2
F17E F 0.3747(6) 0.8809(16) 0.5617(5) 0.078(4) Uani 0.50 1 d PD A 2
F17F F 0.3299(6) 0.6510(12) 0.5786(9) 0.139(5) Uani 0.50 1 d PD A 2
C18 C 0.1651(2) 1.2812(5) 0.6041(2) 0.0432(10) Uani 1 1 d D . .
F18A F 0.1078(5) 1.2889(11) 0.5608(5) 0.091(3) Uani 0.50 1 d PD B 1
F18B F 0.2228(5) 1.3533(12) 0.5719(6) 0.103(4) Uani 0.50 1 d PD B 1
F18C F 0.1475(6) 1.3903(11) 0.6538(4) 0.078(3) Uani 0.50 1 d PD B 1
F18D F 0.0917(3) 1.3111(11) 0.6001(5) 0.071(3) Uani 0.50 1 d PD B 2
F18E F 0.1910(5) 1.3031(11) 0.5401(3) 0.071(3) Uani 0.50 1 d PD B 2
F18F F 0.1947(6) 1.3912(11) 0.6443(5) 0.097(4) Uani 0.50 1 d PD B 2
C19 C 0.1042(2) 0.7634(5) 0.7490(2) 0.0478(11) Uani 1 1 d D . .
F19A F 0.0314(3) 0.7886(11) 0.7395(4) 0.076(2) Uani 0.50 1 d PD C 1
F19B F 0.1162(5) 0.8248(14) 0.8140(4) 0.080(3) Uani 0.50 1 d PD C 1
F19C F 0.1201(7) 0.6039(10) 0.7551(9) 0.104(6) Uani 0.50 1 d PD C 1
F19D F 0.0451(4) 0.6922(9) 0.7149(4) 0.0669(18) Uani 0.50 1 d PD C 2
F19E F 0.0793(5) 0.8454(11) 0.8028(5) 0.072(3) Uani 0.50 1 d PD C 2
F19F F 0.1423(6) 0.6317(9) 0.7720(6) 0.057(2) Uani 0.50 1 d PD C 2
S22 S 0.25917(5) 0.68954(14) 0.31667(6) 0.0468(3) Uani 1 1 d . . .
S21 S 0.32582(5) 0.82503(14) 0.38611(6) 0.0489(3) Uani 1 1 d . . .
N21 N 0.25417(16) 0.9188(4) 0.42441(16) 0.0421(8) Uani 1 1 d . . .
N22 N 0.17870(16) 0.7644(4) 0.34638(18) 0.0383(7) Uani 1 1 d . . .
C20 C 0.18840(18) 0.8753(4) 0.39721(17) 0.0303(7) Uani 1 1 d . . .
C21 C 0.11822(16) 0.9639(4) 0.42414(16) 0.0271(7) Uani 1 1 d . . .
C22 C 0.06852(19) 0.8851(4) 0.47143(18) 0.0293(7) Uani 1 1 d . E .
C23 C 0.0029(2) 0.9636(5) 0.49153(18) 0.0370(8) Uani 1 1 d . . .
H23A H -0.0300 0.9098 0.5238 0.044 Uiso 1 1 calc R . .
C24 C -0.0160(2) 1.1191(5) 0.46560(19) 0.0357(8) Uani 1 1 d . D .
C25 C 0.0332(2) 1.2018(4) 0.42058(19) 0.0349(8) Uani 1 1 d . . .
H25A H 0.0213 1.3109 0.4039 0.042 Uiso 1 1 calc R . .
C26 C 0.1002(2) 1.1236(4) 0.40006(18) 0.0315(8) Uani 1 1 d . F .
C27 C -0.0901(3) 1.1980(6) 0.4848(2) 0.0570(13) Uani 1 1 d D . .
F27A F -0.1465(5) 1.1147(16) 0.4549(5) 0.083(4) Uani 0.50 1 d PD D 1
F27B F -0.0953(10) 1.3529(13) 0.4643(9) 0.132(8) Uani 0.50 1 d PD D 1
F27C F -0.1072(8) 1.193(2) 0.5516(4) 0.082(3) Uani 0.50 1 d PD D 1
F27D F -0.0854(9) 1.248(2) 0.5504(4) 0.157(9) Uani 0.50 1 d PD D 2
F27E F -0.1487(6) 1.1019(14) 0.4787(9) 0.145(8) Uani 0.50 1 d PD D 2
F27F F -0.1034(7) 1.3380(11) 0.4513(5) 0.065(3) Uani 0.50 1 d PD D 2
C28 C 0.0844(2) 0.7126(5) 0.49980(19) 0.0384(9) Uani 1 1 d D . .
F28A F 0.0712(12) 0.5908(18) 0.4558(6) 0.071(4) Uani 0.50 1 d PD E 1
F28B F 0.1554(4) 0.696(2) 0.5201(7) 0.066(4) Uani 0.50 1 d PD E 1
F28C F 0.0439(6) 0.6728(18) 0.5558(5) 0.089(5) Uani 0.50 1 d PD E 1
F28D F 0.0531(7) 0.6972(19) 0.5617(4) 0.066(4) Uani 0.50 1 d PD E 2
F28E F 0.1566(4) 0.6773(18) 0.5072(8) 0.073(4) Uani 0.50 1 d PD E 2
F28F F 0.0546(12) 0.600(2) 0.4585(9) 0.096(7) Uani 0.50 1 d PD E 2
C29 C 0.1519(2) 1.2220(5) 0.3528(2) 0.0434(10) Uani 1 1 d D . .
F29A F 0.1754(11) 1.126(2) 0.3004(7) 0.105(7) Uani 0.50 1 d PD F 1
F29B F 0.1180(6) 1.3520(11) 0.3245(7) 0.064(5) Uani 0.50 1 d PD F 1
F29C F 0.2141(9) 1.276(2) 0.3842(10) 0.101(7) Uani 0.50 1 d PD F 1
F29D F 0.1859(8) 1.1324(15) 0.3031(5) 0.053(3) Uani 0.50 1 d PD F 2
F29E F 0.2071(7) 1.2931(17) 0.3896(8) 0.065(4) Uani 0.50 1 d PD F 2
F29F F 0.1167(8) 1.3432(15) 0.3195(6) 0.069(5) Uani 0.50 1 d PD F 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
S11 N11 1.637(3) . ?
S11 S12 2.0498(16) . ?
S12 N12 1.640(4) . ?
N11 C10 1.315(5) . ?
N12 C10 1.313(5) . ?
C10 C11 1.496(4) . ?
C11 C16 1.389(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.393(5) . ?
C12 C18 1.499(5) . ?
C13 C14 1.379(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C17 1.501(6) . ?
C15 C16 1.399(5) . ?
C15 H15A 0.9500 . ?
C16 C19 1.513(5) . ?
C17 F17D 1.253(8) . ?
C17 F17B 1.269(8) . ?
C17 F17C 1.284(7) . ?
C17 F17E 1.285(8) . ?
C17 F17F 1.345(7) . ?
C17 F17A 1.347(8) . ?
C18 F18F 1.277(7) . ?
C18 F18A 1.307(7) . ?
C18 F18E 1.317(6) . ?
C18 F18D 1.319(7) . ?
C18 F18B 1.321(7) . ?
C18 F18C 1.324(7) . ?
C19 F19E 1.294(7) . ?
C19 F19C 1.308(8) . ?
C19 F19A 1.313(6) . ?
C19 F19F 1.322(7) . ?
C19 F19B 1.351(8) . ?
C19 F19D 1.354(6) . ?
S22 N22 1.642(3) . ?
S22 S21 2.0759(14) . ?
S21 N21 1.641(3) . ?
N21 C20 1.318(4) . ?
N22 C20 1.324(5) . ?
C20 C21 1.516(4) . ?
C21 C26 1.391(5) . ?
C21 C22 1.407(5) . ?
C22 C23 1.372(5) . ?
C22 C28 1.504(5) . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(5) . ?
C24 C27 1.498(6) . ?
C25 C26 1.392(5) . ?
C25 H25A 0.9500 . ?
C26 C29 1.504(5) . ?
C27 F27E 1.292(8) . ?
C27 F27B 1.299(8) . ?
C27 F27F 1.307(7) . ?
C27 F27C 1.310(8) . ?
C27 F27D 1.316(8) . ?
C27 F27A 1.326(8) . ?
C28 F28F 1.303(8) . ?
C28 F28A 1.305(8) . ?
C28 F28D 1.310(7) . ?
C28 F28E 1.312(8) . ?
C28 F28B 1.319(7) . ?
C28 F28C 1.325(8) . ?
C29 F29F 1.313(7) . ?
C29 F29B 1.313(7) . ?
C29 F29C 1.323(9) . ?
C29 F29A 1.326(8) . ?
C29 F29E 1.327(7) . ?
C29 F29D 1.331(8) . ?
