#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100768.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_7100768
loop_
_publ_author_name
'Richard Oakley'
'Leanne Beer'
'Jaclyn L. Brusso'
'Robert C. Haddon'
'Mikhail E. Itkis'
'Alicea A. Leitch'
'Robert W. Reed'
'John F. Richardson'
_publ_section_title
;
Selenium based neutral radical conductors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416352d
_journal_year                    2005
_chemical_formula_moiety         'C14 H12 N6 S4 Se4'
_chemical_formula_sum            'C7 H6 N3 S2 Se2'
_chemical_formula_weight         354.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.624(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8546(8)
_cell_length_b                   12.692(2)
_cell_length_c                   16.472(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1005.9(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.339
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_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 0.36682(6) 0.98669(2) 0.37946(2) 0.03208(11) Uani 1 1 d . . .
Se2 Se 1.41274(7) 0.51280(2) 0.42701(2) 0.03663(11) Uani 1 1 d . . .
S1 S 0.36665(15) 0.88054(6) 0.27276(5) 0.03269(19) Uani 1 1 d . . .
S2 S 1.10185(16) 0.55986(6) 0.27694(5) 0.03375(19) Uani 1 1 d . . .
N1 N 0.6432(5) 0.91341(19) 0.44004(15) 0.0303(6) Uani 1 1 d . . .
N2 N 0.9590(5) 0.77574(19) 0.44169(14) 0.0273(5) Uani 1 1 d . . .
N3 N 1.2446(5) 0.63197(19) 0.45568(14) 0.0303(6) Uani 1 1 d . . .
C1 C 0.6259(5) 0.8015(2) 0.32086(17) 0.0242(6) Uani 1 1 d . . .
C2 C 0.7398(6) 0.8335(2) 0.40294(16) 0.0251(6) Uani 1 1 d . . .
C3 C 1.0624(6) 0.6842(2) 0.40777(17) 0.0259(6) Uani 1 1 d . . .
C4 C 0.9498(5) 0.6576(2) 0.32336(16) 0.0257(6) Uani 1 1 d . . .
C5 C 0.7230(6) 0.7153(2) 0.28476(17) 0.0290(6) Uani 1 1 d . . .
H5 H 0.6375 0.6941 0.2335 0.035 Uiso 1 1 calc R . .
C6 C 1.0872(6) 0.8092(2) 0.52410(17) 0.0322(7) Uani 1 1 d . . .
H6A H 1.0595 0.8843 0.5302 0.039 Uiso 1 1 calc R . .
H6B H 1.2856 0.7961 0.5297 0.039 Uiso 1 1 calc R . .
C7 C 0.9652(8) 0.7516(3) 0.59062(19) 0.0475(9) Uani 1 1 d . . .
H7A H 0.7677 0.7623 0.5840 0.071 Uiso 1 1 calc R . .
H7B H 1.0456 0.7781 0.6430 0.071 Uiso 1 1 calc R . .
H7C H 1.0044 0.6777 0.5873 0.071 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
Se1 N1 1.818(2) . no
Se1 S1 2.2145(9) . no
Se2 N3 1.811(2) . no
Se2 Se2 2.4628(8) 3_866 no
Se2 S2 2.7847(9) . no
S1 C1 1.719(3) . no
S2 C4 1.679(3) . no
N1 C2 1.303(4) . no
N2 C2 1.377(3) . no
N2 C3 1.410(4) . no
N2 C6 1.479(4) . no
N3 C3 1.288(3) . no
C1 C5 1.359(4) . no
C1 C2 1.449(4) . no
C3 C4 1.464(4) . no
C4 C5 1.402(4) . no
C5 H5 0.9300 . no
C6 C7 1.502(4) . no
C6 H6A 0.9700 . no
C6 H6B 0.9700 . no
C7 H7A 0.9600 . no
C7 H7B 0.9600 . no
C7 H7C 0.9600 . no
