#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100767.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_7100767
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         'C5 H2 N3 S2 Se2, F6 Sb'
_chemical_formula_sum            'C5 H2 F6 N3 S2 Sb Se2'
_chemical_formula_weight         561.89
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.778(2)
_cell_length_b                   14.142(3)
_cell_length_c                   8.4526(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1288.4(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.897
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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     -P2ac2n
_cod_database_code               7100767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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 0.84923(5) 0.52021(4) 0.59485(7) 0.05483(18) Uani 1 1 d . . .
S1 S 0.67967(12) 0.44173(11) 0.65878(19) 0.0555(4) Uani 1 1 d . . .
N1 N 0.9327(4) 0.4138(3) 0.5507(5) 0.0460(10) Uani 1 1 d . . .
N2 N 0.9285(5) 0.2500 0.5484(7) 0.0425(15) Uani 1 2 d S . .
C1 C 0.7435(4) 0.3337(4) 0.6272(5) 0.0401(11) Uani 1 1 d . . .
C2 C 0.8721(4) 0.3353(4) 0.5734(5) 0.0376(10) Uani 1 1 d . . .
C3 C 0.6818(6) 0.2500 0.6494(9) 0.0433(17) Uani 1 2 d S . .
H2 H 0.999(8) 0.2500 0.522(10) 0.07(3) Uiso 1 2 d S . .
H3 H 0.610(8) 0.2500 0.670(10) 0.06(3) Uiso 1 2 d S . .
Sb Sb 0.86369(4) 0.2500 0.08983(6) 0.04274(15) Uani 1 2 d S . .
F1 F 0.7011(4) 0.2500 0.0085(5) 0.0591(12) Uani 1 2 d S . .
F2 F 0.9079(3) 0.3424(3) -0.0578(4) 0.0685(9) Uani 1 1 d . . .
F3 F 1.0226(4) 0.2500 0.1771(6) 0.0691(14) Uani 1 2 d S . .
F4 F 0.8164(3) 0.3443(2) 0.2321(4) 0.0644(9) Uani 1 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
Se1 N1 1.793(4) . no
Se1 S1 2.2054(15) . no
S1 C1 1.697(5) . no
N1 C2 1.301(6) . no
N2 C2 1.368(5) 7_565 no
N2 C2 1.368(5) . no
N2 H2 0.79(9) . no
C1 C3 1.371(6) . no
C1 C2 1.459(6) . no
C3 C1 1.371(6) 7_565 no
C3 H3 0.80(8) . no
Sb F3 1.865(4) . no
Sb F4 1.867(3) 7_565 no
Sb F4 1.867(3) . no
Sb F2 1.869(3) 7_565 no
Sb F2 1.869(3) . no
Sb F1 1.883(4) . no
