#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020925.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_4020925
loop_
_publ_author_name
'Józef Zienkiewicz'
'Piotr Kaszynski'
'Victor G. Young, Jr.'
_publ_section_title
;
 Fused-Ring Thiadiazines: Preparation and Crystallographic
 Characterization of 3-Phenyl Derivative of Benzo-, Pyridio[2,3-e]-,
 Pyrazino[2,3-e]-, and Tetrafluorobenzo-[1,2,4]thiadiazines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2551
_journal_page_last               2561
_journal_paper_doi               10.1021/jo035835h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H6 F4 N2 S'
_chemical_formula_sum            'C13 H6 F4 N2 S'
_chemical_formula_weight         298.26
_chemical_name_common            03140a
_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                 102.298(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.189(5)
_cell_length_b                   6.783(3)
_cell_length_c                   24.549(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2308.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.716
_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               4020925
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 0.87725(5) 0.04629(14) 0.69647(3) 0.0388(3) Uani 1 1 d . . .
N2 N 0.87894(17) 0.0683(3) 0.76470(9) 0.0321(6) Uani 1 1 d . . .
C3 C 0.80318(19) 0.0793(4) 0.78537(11) 0.0249(6) Uani 1 1 d . . .
N4 N 0.70956(17) 0.0762(4) 0.75514(9) 0.0343(6) Uani 1 1 d . . .
H26 H 0.6628 0.0665 0.7735 0.041 Uiso 1 1 calc R . .
C5 C 0.6846(2) 0.0874(4) 0.69696(11) 0.0260(7) Uani 1 1 d . . .
C6 C 0.7545(2) 0.0765(4) 0.66454(11) 0.0264(7) Uani 1 1 d . . .
C7 C 0.5903(2) 0.1094(4) 0.66974(11) 0.0279(7) Uani 1 1 d . . .
C8 C 0.5635(2) 0.1222(4) 0.61244(12) 0.0322(7) Uani 1 1 d . . .
C9 C 0.6324(2) 0.1091(4) 0.58103(11) 0.0311(7) Uani 1 1 d . . .
C10 C 0.7269(2) 0.0880(4) 0.60758(11) 0.0279(7) Uani 1 1 d . . .
C11 C 0.81715(19) 0.0923(4) 0.84706(11) 0.0238(6) Uani 1 1 d . . .
C12 C 0.7421(2) 0.0674(4) 0.87507(11) 0.0296(7) Uani 1 1 d . . .
H21 H 0.6783 0.0444 0.8545 0.036 Uiso 1 1 calc R . .
C13 C 0.7599(2) 0.0762(4) 0.93267(11) 0.0330(7) Uani 1 1 d . . .
H25 H 0.7084 0.0589 0.9514 0.040 Uiso 1 1 calc R . .
C14 C 0.8520(2) 0.1097(4) 0.96294(12) 0.0349(8) Uani 1 1 d . . .
H24 H 0.8639 0.1172 1.0025 0.042 Uiso 1 1 calc R . .
C15 C 0.9270(2) 0.1325(4) 0.93574(11) 0.0332(7) Uani 1 1 d . . .
H23 H 0.9905 0.1552 0.9566 0.040 Uiso 1 1 calc R . .
C16 C 0.9101(2) 0.1225(4) 0.87841(11) 0.0294(7) Uani 1 1 d . . .
H22 H 0.9623 0.1363 0.8601 0.035 Uiso 1 1 calc R . .
F17 F 0.52061(11) 0.1178(3) 0.69966(6) 0.0432(5) Uani 1 1 d . . .
F18 F 0.47017(12) 0.1412(3) 0.58773(7) 0.0494(5) Uani 1 1 d . . .
F19 F 0.60726(13) 0.1176(3) 0.52513(6) 0.0429(5) Uani 1 1 d . . .
F20 F 0.79491(12) 0.0784(2) 0.57698(6) 0.0404(5) 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 1.677(2) . ?
S1 C6 1.763(3) . ?
N2 C3 1.285(3) . ?
C3 N4 1.377(4) . ?
C3 C11 1.488(4) . ?
N4 C5 1.398(3) . ?
N4 H26 0.8800 . ?
C5 C7 1.370(4) . ?
C5 C6 1.400(4) . ?
C6 C10 1.372(4) . ?
C7 F17 1.353(3) . ?
C7 C8 1.379(4) . ?
C8 F18 1.340(3) . ?
C8 C9 1.371(4) . ?
C9 F19 1.343(3) . ?
C9 C10 1.368(4) . ?
C10 F20 1.345(3) . ?
C11 C16 1.393(4) . ?
C11 C12 1.396(4) . ?
C12 C13 1.384(4) . ?
C12 H21 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H25 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H24 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H23 0.9500 . ?
C16 H22 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155366
