#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011383.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_2011383
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1113
_journal_page_last  1114
_publ_section_title
;
2-(Nitromethylene)-1,3-dithietane
;
loop_
_publ_author_name
  'Shanmuga Sundara Raj, S.'
  'Surya Prakash Rao, H.'
  'Sakthikumar, L.'
  'Fun, Hoong-Kun'
_chemical_formula_sum  'C3 H3 N O2 S2'
_chemical_formula_weight  149.18
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  3.91980(10)
_cell_length_b  18.3222(5)
_cell_length_c  7.9352(2)
_cell_angle_alpha  90.00
_cell_angle_beta  103.221(2)
_cell_angle_gamma  90.00
_cell_volume  554.80(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.786
_diffrn_ambient_temperature  293(2)
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
  S1  .20001(15)  .08072(3)  .44923(6)  .03222(18) Uani d . 1 . . S
  S2  -.03068(15)  .19503(3)  .59751(7)  .03488(19) Uani d . 1 . . S
  O1  .0405(5)  .17114(10)  .9379(2)  .0523(5) Uani d . 1 . . O
  O2  .2745(7)  .07835(11) 1.0940(2)  .0703(7) Uani d . 1 . . O
  N1  .1821(5)  .11000(12)  .9522(2)  .0406(5) Uani d . 1 . . N
  C1  .0150(7)  .16982(12)  .3818(3)  .0368(5) Uani d . 1 . . C
  H1A  -.2078  .1670  .2982  .044 Uiso calc R 1 . . H
  H1B  .1756  .2013  .3391  .044 Uiso calc R 1 . . H
  C2  .1546(5)  .11014(11)  .6508(2)  .0272(4) Uani d . 1 . . C
  C3  .2415(6)  .07519(12)  .8036(3)  .0350(5) Uani d . 1 . . C
  H3A  .3394  .0287  .8108  .042 Uiso calc R 1 . . H
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
  S1  .0452(4)  .0289(3)  .0240(3)  .0027(2)  .0109(2)  -.00018(19)
  S2  .0434(3)  .0240(3)  .0371(3)  .0027(2)  .0089(2)  -.0015(2)
  O1  .0739(13)  .0422(10)  .0409(9)  .0132(9)  .0131(9)  -.0118(8)
  O2  .1147(18)  .0728(14)  .0242(8)  .0303(13)  .0172(10)  .0074(8)
  N1  .0536(12)  .0423(11)  .0253(9)  .0038(9)  .0077(8)  -.0044(8)
  C1  .0453(13)  .0320(11)  .0330(11)  .0006(9)  .0087(10)  .0071(9)
  C2  .0317(11)  .0229(9)  .0270(9)  -.0031(8)  .0066(8)  -.0041(7)
  C3  .0504(13)  .0307(11)  .0243(9)  .0044(9)  .0095(9)  -.0041(8)
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 . 1.735(2) y
  S1 C1 . 1.817(2) y
  S2 C2 . 1.728(2) y
  S2 C1 . 1.821(2) y
  O1 N1 . 1.244(3) y
  O2 N1 . 1.244(2) y
  N1 C3 . 1.406(3) y
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.344(3) ?
  C3 H3A .  .9300 ?