#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013155.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_2013155
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o177
_journal_page_last  o178
_publ_section_title
;
5-Bromo-2,3-dihydro-4-methyl-3-nitrothiophene 1,1-dioxide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Strauss, Laura H.'
  'Abzianidze, Victoria V.'
  'Berestovitskaya, Valentina M.'
  'Efremova, Irina E.'
_chemical_formula_moiety  'C5 H6 Br N O4 S'
_chemical_formula_sum  'C5 H6 Br N O4 S'
_chemical_formula_weight  256.08
_chemical_melting_point  373
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  5.0733(10)
_cell_length_b  18.465(4)
_cell_length_c  10.029(2)
_cell_angle_alpha  90
_cell_angle_beta  115.12(3)
_cell_angle_gamma  90
_cell_volume  850.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  185(2)
_exptl_crystal_density_diffrn  2.00
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C6 0.6424(7) 0.46883(16) 0.2305(3) 0.0324(6) Uani d . 1 . . C
  H6A 0.5203 0.4893 0.1364 0.049 Uiso calc R 1 . . H
  H6B 0.8338 0.4608 0.2362 0.049 Uiso calc R 1 . . H
  H6C 0.6539 0.5016 0.3072 0.049 Uiso calc R 1 . . H
  N1 0.5786(5) 0.40307(12) 0.5059(2) 0.0251(5) Uani d . 1 . . N
  O1 -0.0546(4) 0.28618(11) 0.2237(2) 0.0307(5) Uani d . 1 . . O
  O2 0.2377(4) 0.22114(11) 0.1208(2) 0.0295(4) Uani d . 1 . . O
  O3 0.7786(5) 0.41582(14) 0.6254(2) 0.0459(6) Uani d . 1 . . O
  O4 0.3272(4) 0.42156(12) 0.4695(2) 0.0358(5) Uani d . 1 . . O
  C2 0.2965(6) 0.36225(15) 0.1475(3) 0.0232(5) Uani d . 1 . . C
  C3 0.5172(6) 0.39874(14) 0.2488(3) 0.0215(5) Uani d . 1 . . C
  C4 0.6506(5) 0.35992(15) 0.3963(3) 0.0219(5) Uani d . 1 . . C
  H4 0.8623 0.3571 0.4308 0.026 Uiso calc R 1 . . H
  C5 0.5249(6) 0.28390(14) 0.3825(3) 0.0222(5) Uani d . 1 . . C
  H5A 0.4685 0.2745 0.462 0.027 Uiso calc R 1 . . H
  H5B 0.6679 0.248 0.3866 0.027 Uiso calc R 1 . . H
  S1 0.21473(13) 0.28001(4) 0.20910(6) 0.02130(17) Uani d . 1 . . S
  Br1 0.07361(7) 0.387274(17) -0.04923(3) 0.03772(14) Uani d . 1 . . Br
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C6 0.0387(16) 0.0305(15) 0.0264(14) -0.0061(12) 0.0123(13) 0.0006(12)
  N1 0.0302(13) 0.0261(12) 0.0163(11) -0.0013(9) 0.0073(10) 0.0003(9)
  O1 0.0237(10) 0.0391(12) 0.0313(11) -0.0022(8) 0.0136(9) 0.0002(9)
  O2 0.0348(11) 0.0294(10) 0.0250(10) -0.0061(8) 0.0134(9) -0.0084(8)
  O3 0.0472(14) 0.0566(15) 0.0197(11) 0.0039(11) 0.0006(10) -0.0108(10)
  O4 0.0310(11) 0.0434(13) 0.0356(11) 0.0009(9) 0.0166(10) -0.0090(10)
  C2 0.0249(13) 0.0273(13) 0.0154(12) 0.0004(11) 0.0068(11) 0.0017(10)
  C3 0.0221(12) 0.0259(14) 0.0181(12) 0.0022(10) 0.0100(11) 0.0012(10)
  C4 0.0193(12) 0.0285(13) 0.0155(12) -0.0004(10) 0.0050(10) -0.0010(10)
  C5 0.0230(13) 0.0259(13) 0.0152(12) 0.0027(10) 0.0055(10) 0.0023(10)
  S1 0.0213(3) 0.0248(3) 0.0168(3) -0.0020(2) 0.0072(3) -0.0012(2)
  Br1 0.0440(2) 0.0395(2) 0.01639(17) -0.00632(13) -0.00001(13) 0.00559(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C2 . 1.754(3) y
  C2 C3 . 1.332(4) y
  C3 C4 . 1.520(4) y
  C4 C5 . 1.524(4) y
  C5 S1 . 1.784(3) y
  C6 C3 . 1.487(4) y
  C2 Br1 . 1.868(3) y
  N1 C4 . 1.522(3) y
  N1 O4 . 1.217(3) ?
  N1 O3 . 1.220(3) ?
  O1 S1 . 1.439(2) ?
  O2 S1 . 1.438(2) ?
  C6 H6A . 0.96 ?
  C6 H6B . 0.96 ?
  C6 H6C . 0.96 ?
  C4 H4 . 0.98 ?
  C5 H5A . 0.97 ?
  C5 H5B . 0.97 ?
_cod_database_code 2013155