#------------------------------------------------------------------------------
#$Date: 2018-06-07 07:44:05 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/08/4100876.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_4100876
loop_
_publ_author_name
'Ober, Matthias'
'Müller, Heiko'
'Pieck, Carsten'
'Gierlich, Johannes'
'Carell, Thomas'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C7 H4 F3 N3 O3 S3 Se2'
_chemical_formula_sum            'C7 H4 F3 N3 O3 S3 Se2'
_chemical_formula_weight         489.23
_chemical_melting_point          250
_chemical_name_common            '[HBPTSMe][OTf]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                102.354(4)
_cell_angle_beta                 98.757(4)
_cell_angle_gamma                110.608(4)
_cell_formula_units_Z            2
_cell_length_a                   7.227(2)
_cell_length_b                   8.653(2)
_cell_length_c                   12.729(3)
_cell_measurement_temperature    295(2)
_cell_volume                     704.9(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.305
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_database_code               4100876
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
Se1 Se -0.44199(5) 0.43331(4) 0.13879(3) 0.04473(11) Uani 1 1 d . . .
Se2 Se 0.64404(4) 0.98455(4) 0.13390(3) 0.04335(10) Uani 1 1 d . . .
S1 S -0.18519(13) 0.48393(12) 0.27694(7) 0.0475(2) Uani 1 1 d . . .
S2 S 0.59012(11) 0.87666(11) 0.27295(7) 0.0457(2) Uani 1 1 d . . .
N1 N -0.2794(4) 0.5605(3) 0.0689(2) 0.0385(5) Uani 1 1 d . . .
N2 N 0.0502(3) 0.7262(3) 0.06900(19) 0.0363(5) Uani 1 1 d . . .
N3 N 0.3778(4) 0.8954(3) 0.0668(2) 0.0377(5) Uani 1 1 d . . .
C1 C -0.0061(5) 0.6112(4) 0.2247(2) 0.0363(6) Uani 1 1 d . . .
C2 C -0.0863(4) 0.6315(4) 0.1186(2) 0.0338(6) Uani 1 1 d . . .
C3 C 0.2567(4) 0.8055(4) 0.1174(2) 0.0337(6) Uani 1 1 d . . .
C4 C 0.3313(4) 0.7804(4) 0.2222(2) 0.0356(6) Uani 1 1 d . . .
C5 C 0.2004(5) 0.6857(4) 0.2748(2) 0.0405(7) Uani 1 1 d . . .
H5 H 0.2500 0.6721 0.3425 0.049 Uiso 1 1 calc R . .
C6 C -0.0282(5) 0.7488(6) -0.0358(3) 0.0610(11) Uani 1 1 d . . .
H6C H -0.0738 0.8412 -0.0223 0.092 Uiso 1 1 calc R . .
H6A H -0.1405 0.6441 -0.0802 0.092 Uiso 1 1 calc R . .
H6B H 0.0778 0.7759 -0.0745 0.092 Uiso 1 1 calc R . .
S3 S 0.20749(12) 0.19741(11) 0.30180(7) 0.04271(19) Uani 1 1 d . . .
O1 O 0.3878(5) 0.2092(4) 0.2657(3) 0.0770(8) Uani 1 1 d . . .
O2 O 0.1643(5) 0.3455(4) 0.3116(3) 0.0866(10) Uani 1 1 d . . .
O3 O 0.0384(4) 0.0365(3) 0.2477(2) 0.0673(7) Uani 1 1 d . . .
C7 C 0.2704(8) 0.1876(6) 0.4430(3) 0.0711(12) Uani 1 1 d . . .
F1 F 0.3038(15) 0.0460(9) 0.4472(5) 0.0656(18) Uani 0.55 1 d P . .
F2 F 0.4280(12) 0.3184(8) 0.5088(5) 0.0748(19) Uani 0.55 1 d P . .
F3 F 0.0908(19) 0.1673(17) 0.4783(8) 0.137(5) Uani 0.55 1 d P . .
F4 F 0.371(3) 0.074(3) 0.4418(17) 0.081(7) Uiso 0.25 1 d P . .
F5 F 0.368(3) 0.344(3) 0.5138(15) 0.080(6) Uiso 0.25 1 d P . .
F6 F 0.118(3) 0.176(2) 0.4985(17) 0.061(4) Uiso 0.25 1 d P . .
F7 F 0.225(3) 0.045(3) 0.4481(19) 0.085(7) Uiso 0.20 1 d P . .
F8 F 0.508(3) 0.303(3) 0.4750(17) 0.109(8) Uiso 0.20 1 d P . .
F9 F 0.218(4) 0.240(3) 0.5093(16) 0.095(5) Uiso 0.20 1 d P . .
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
Se1 N1 1.792(2) . n
Se1 S1 2.1984(10) . n
Se2 N3 1.789(2) . n
Se2 S2 2.1949(10) . n
S1 C1 1.704(3) . n
S2 C4 1.707(3) . n
N1 C2 1.299(4) . n
N2 C2 1.373(3) . n
N2 C3 1.376(4) . n
N2 C6 1.449(4) . n
N3 C3 1.301(4) . n
C1 C5 1.381(4) . n
C1 C2 1.457(4) . n
C3 C4 1.451(4) . n
C4 C5 1.377(4) . n
C5 H5 0.9300 . n
C6 H6C 0.9600 . n
C6 H6A 0.9600 . n
C6 H6B 0.9600 . n
S3 O2 1.407(3) . n
S3 O1 1.424(3) . n
S3 O3 1.429(3) . n
S3 C7 1.813(4) . n
C7 F1 1.339(8) . n
C7 F2 1.295(7) . n
C7 F3 1.403(13) . n
C7 F4 1.42(2) . n
C7 F5 1.32(2) . n
C7 F6 1.39(2) . n
C7 F7 1.18(2) . n
C7 F8 1.59(2) . n
C7 F9 1.02(2) . n
