#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:25:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178388 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021062.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_4021062
loop_
_publ_author_name
'Józef Zienkiewicz'
'Piotr Kaszynski'
'Victor G. Young Jr.'
_publ_section_title
;
 Experimental and Theoretical Studies of Fused-Ring
 Persistent [1,2,4]Thiadiazinyl Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7525
_journal_page_last               7536
_journal_paper_doi               10.1021/jo0486746
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H5 F4 N2 S'
_chemical_formula_sum            'C13 H5 F4 N2 S'
_chemical_formula_weight         297.25
_chemical_name_common            03211aaa
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.095(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.776(11)
_cell_length_b                   12.737(5)
_cell_length_c                   6.363(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2288.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.725
_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_H-M      'C 2/c'
_cod_database_code               4021062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
S1 S 0.05742(3) 0.42185(5) 0.0349(2) 0.0373(3) Uani 1 1 d . . .
N2 N 0.05743(8) 0.54918(17) 0.0365(6) 0.0337(6) Uani 1 1 d . . .
C3 C 0.09803(9) 0.6054(2) 0.0728(6) 0.0254(6) Uani 1 1 d . . .
N4 N 0.14215(8) 0.57108(17) 0.1127(5) 0.0275(5) Uani 1 1 d . . .
C5 C 0.15149(10) 0.4657(2) 0.1226(6) 0.0260(6) Uani 1 1 d . . .
C6 C 0.11665(9) 0.3861(2) 0.0890(6) 0.0269(7) Uani 1 1 d . . .
C7 C 0.19860(10) 0.4326(2) 0.1678(7) 0.0320(7) Uani 1 1 d . . .
C8 C 0.21024(10) 0.3276(3) 0.1817(7) 0.0363(7) Uani 1 1 d . . .
C9 C 0.17554(11) 0.2514(2) 0.1481(7) 0.0359(7) Uani 1 1 d . . .
C10 C 0.12906(10) 0.2810(2) 0.1038(6) 0.0290(6) Uani 1 1 d . . .
C11 C 0.09141(10) 0.7215(2) 0.0682(6) 0.0252(6) Uani 1 1 d . . .
C12 C 0.13095(11) 0.7870(2) 0.1055(6) 0.0321(7) Uani 1 1 d . . .
H21A H 0.1619 0.7577 0.1322 0.039 Uiso 1 1 calc R . .
C13 C 0.12495(12) 0.8951(2) 0.1035(7) 0.0422(8) Uani 1 1 d . . .
H22A H 0.1519 0.9397 0.1284 0.051 Uiso 1 1 calc R . .
C14 C 0.08045(12) 0.9381(2) 0.0658(7) 0.0445(9) Uani 1 1 d . . .
H23A H 0.0767 1.0122 0.0654 0.053 Uiso 1 1 calc R . .
C15 C 0.04093(12) 0.8735(2) 0.0282(8) 0.0445(9) Uani 1 1 d . . .
H24A H 0.0101 0.9033 0.0002 0.053 Uiso 1 1 calc R . .
C16 C 0.04660(10) 0.7653(2) 0.0317(7) 0.0366(8) Uani 1 1 d . . .
H25A H 0.0195 0.7211 0.0090 0.044 Uiso 1 1 calc R . .
F17 F 0.23331(6) 0.50388(14) 0.2010(4) 0.0455(5) Uani 1 1 d . . .
F18 F 0.25575(6) 0.29864(17) 0.2283(5) 0.0587(7) Uani 1 1 d . . .
F19 F 0.18754(7) 0.14996(13) 0.1634(5) 0.0527(6) Uani 1 1 d . . .
F20 F 0.09488(6) 0.20745(12) 0.0726(4) 0.0378(4) 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
S1 N2 1.622(2) . ?
S1 C6 1.733(3) . ?
N2 C3 1.352(4) . ?
C3 N4 1.320(4) . ?
C3 C11 1.492(4) . ?
N4 C5 1.368(4) . ?
C5 C7 1.396(4) . ?
C5 C6 1.413(4) . ?
C6 C10 1.385(4) . ?
C7 F17 1.336(3) . ?
C7 C8 1.377(4) . ?
C8 F18 1.338(3) . ?
C8 C9 1.380(5) . ?
C9 F19 1.336(3) . ?
C9 C10 1.366(4) . ?
C10 F20 1.345(3) . ?
C11 C16 1.383(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.387(4) . ?
C12 H21A 0.9500 . ?
C13 C14 1.371(5) . ?
C13 H22A 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H23A 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H24A 0.9500 . ?
C16 H25A 0.9500 . ?
