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#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100291.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_8100291
loop_
_publ_author_name
'Senju, Takatoshi'
'Mizuguchi, Jin'
_publ_section_title
;
Crystal structure of (2E)-7-chloro-2-(7-chloro-3,4-dihydro-3-oxo-2H-
1,4-benzothiazin-2-ylidene)-2H-1,4-benzothiazine-3(4H)-one, 
C₁₆H₈Cl₂N₂O₂S₂, at 93 K
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              129
_journal_page_last               130
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C16 H8 Cl2 N2 O2 S2 '
_chemical_formula_sum            'C16 H8 Cl2 N2 O2 S2'
_chemical_formula_weight         395.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.040(9)
_cell_angle_beta                 99.38(1)
_cell_angle_gamma                94.19(1)
_cell_formula_units_Z            1
_cell_length_a                   4.5934(6)
_cell_length_b                   7.8303(8)
_cell_length_c                   10.403(1)
_cell_measurement_temperature    93(2)
_cell_volume                     367.77(8)
_exptl_crystal_density_diffrn    1.785
_cod_database_code               8100291
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl(1) Cl 0.8818(2) 1.23045(9) 0.48851(7) 0.0206(2) Uani 1.00 d . . .
S(1) S 0.2566(2) 0.97014(9) 0.83912(7) 0.0161(2) Uani 1.00 d . . .
O(1) O -0.0865(5) 1.2971(2) 1.0604(2) 0.0202(6) Uani 1.00 d . . .
N(1) N 0.1931(6) 1.3532(3) 0.9090(2) 0.0176(6) Uani 1.00 d . . .
C(1) C 0.0554(7) 1.2408(3) 0.9789(3) 0.0170(8) Uani 1.00 d . . .
C(2) C 0.0704(7) 1.0534(4) 0.9618(3) 0.0154(7) Uani 1.00 d . . .
C(3) C 0.4059(7) 1.1554(3) 0.7734(3) 0.0163(7) Uani 1.00 d . . .
C(4) C 0.3605(7) 1.3213(4) 0.8119(3) 0.0163(8) Uani 1.00 d . . .
C(5) C 0.4837(7) 1.4601(3) 0.7523(3) 0.0192(8) Uani 1.00 d . . .
C(6) C 0.6465(7) 1.4333(4) 0.6540(3) 0.0201(8) Uani 1.00 d . . .
C(7) C 0.6891(7) 1.2668(4) 0.6166(3) 0.0188(8) Uani 1.00 d . . .
C(8) C 0.5735(7) 1.1278(4) 0.6760(3) 0.0162(8) Uani 1.00 d . . .
H(1) H 0.1725 1.4719 0.9285 0.0184 Uiso 1.00 calc . . .
H(2) H 0.4556 1.5746 0.7803 0.0217 Uiso 1.00 calc . . .
H(3) H 0.7305 1.5282 0.6132 0.0225 Uiso 1.00 calc . . .
H(4) H 0.6094 1.0129 0.6501 0.0179 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl(1) C(7) 1.742(3) . . yes
S(1) C(2) 1.778(3) . . yes
S(1) C(3) 1.766(3) . . yes
O(1) C(1) 1.238(3) . . yes
N(1) C(1) 1.348(4) . . yes
N(1) C(4) 1.392(4) . . yes
C(1) C(2) 1.480(4) . . yes
C(2) C(2) 1.373(6) . 2_577 yes
C(3) C(4) 1.386(4) . . yes
C(3) C(8) 1.389(4) . . yes
C(4) C(5) 1.400(4) . . yes
C(5) C(6) 1.380(4) . . yes
C(6) C(7) 1.384(4) . . yes
C(7) C(8) 1.385(4) . . yes
