#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200551.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_2200551
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o757
_journal_page_last  o759
_publ_section_title
;
2,6-Diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
;
loop_
_publ_author_name
  'Gilardi, Richard D.'
  'Butcher, Ray J.'
_chemical_name_common
;
2,6-diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
;
_chemical_formula_moiety  'C4 H4 N6 O4, C2 H6 O S'
_chemical_formula_sum  'C6 H10 N6 O5 S'
_chemical_formula_iupac  'C4 H4 N6 O4, C2 H6 O S'
_chemical_formula_weight  278.26
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.7817(5)
_cell_length_b  8.1353(8)
_cell_length_c  12.0270(11)
_cell_angle_alpha  99.253(2)
_cell_angle_beta  94.113(2)
_cell_angle_gamma  92.482(2)
_cell_volume  556.04(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  93(2)
_exptl_crystal_density_diffrn  1.662
_diffrn_ambient_temperature  93(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
  S1S 1.17993(6)  .66666(4) 1.34974(3)  .01204(11) Uani d . 1 . . S
  O1S 1.03544(19)  .62121(14) 1.23767(9)  .0172(2) Uani d . 1 . . O
  N1  .7338(2)  .64907(15)  .94637(10)  .0127(2) Uani d . 1 . . N
  C2  .5825(2)  .61920(17)  .85410(12)  .0123(3) Uani d . 1 . . C
  N2  .3974(2)  .51846(17)  .85675(11)  .0159(3) Uani d . 1 . . N
  H2A  .299(4)  .494(2)  .8020(18)  .016(5) Uiso d . 1 . . H
  H2B  .379(4)  .480(3)  .9132(19)  .017(5) Uiso d . 1 . . H
  C3  .6322(2)  .69773(17)  .75867(12)  .0121(3) Uani d . 1 . . C
  N3  .4786(2)  .67906(15)  .65560(10)  .0134(2) Uani d . 1 . . N
  O3A  .29497(19)  .59424(15)  .65159(10)  .0215(3) Uani d . 1 . . O
  O3B  .53576(19)  .74861(15)  .57813(9)  .0193(2) Uani d . 1 . . O
  N4  .8207(2)  .79105(15)  .75808(10)  .0123(2) Uani d . 1 . . N
  C5  .9692(2)  .81529(17)  .84709(12)  .0123(3) Uani d . 1 . . C
  N5 1.1745(2)  .91916(15)  .83599(11)  .0140(2) Uani d . 1 . . N
  O5A 1.32413(18)  .94817(14)  .91680(10)  .0190(2) Uani d . 1 . . O
  O5B 1.1932(2)  .97274(15)  .74713(10)  .0208(2) Uani d . 1 . . O
  C6  .9299(2)  .74434(17)  .94705(12)  .0121(3) Uani d . 1 . . C
  N6 1.0750(2)  .76880(17) 1.03955(11)  .0155(3) Uani d . 1 . . N
  H6A 1.207(4)  .820(3) 1.0382(17)  .020(5) Uiso d . 1 . . H
  H6B 1.048(4)  .724(3) 1.094(2)  .023(5) Uiso d . 1 . . H
  C1S  .9899(3)  .7636(2) 1.44803(14)  .0205(3) Uani d . 1 . . C
  H1SA  .877(4)  .682(3) 1.458(2)  .038(6) Uiso d . 1 . . H
  H1SB  .920(4)  .848(3) 1.4155(19)  .026(5) Uiso d . 1 . . H
  H1SC 1.080(4)  .803(3) 1.518(2)  .031(6) Uiso d . 1 . . H
  C2S 1.3558(3)  .8471(2) 1.33623(15)  .0215(3) Uani d . 1 . . C
  H2SA 1.463(5)  .817(3) 1.282(2)  .041(7) Uiso d . 1 . . H
  H2SB 1.441(4)  .884(3) 1.407(2)  .029(6) Uiso d . 1 . . H
  H2SC 1.259(4)  .932(3) 1.315(2)  .037(6) Uiso d . 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
  S1S  .01286(18)  .01223(18)  .01090(18)  -.00085(12)  -.00046(12)
  .00252(12)
  O1S  .0177(5)  .0214(5)  .0114(5)  -.0058(4)  -.0017(4)  .0028(4)
  N1  .0145(6)  .0133(6)  .0104(5)  -.0007(4)  .0000(4)  .0029(4)
  C2  .0141(6)  .0120(6)  .0110(6)  .0010(5)  .0018(5)  .0022(5)
  N2  .0159(6)  .0205(6)  .0116(6)  -.0052(5)  -.0023(5)  .0064(5)
  C3  .0121(6)  .0137(6)  .0107(6)  .0005(5)  .0001(5)  .0033(5)
  N3  .0139(6)  .0153(6)  .0113(6)  -.0009(4)  .0003(4)  .0036(4)
  O3A  .0174(5)  .0272(6)  .0200(5)  -.0096(4)  -.0054(4)  .0103(5)
  O3B  .0188(5)  .0276(6)  .0127(5)  -.0031(4)  -.0007(4)  .0091(4)
  N4  .0129(5)  .0118(5)  .0125(6)  .0018(4)  .0018(4)  .0026(4)
  C5  .0117(6)  .0120(6)  .0135(6)  -.0009(5)  .0016(5)  .0030(5)
  N5  .0129(5)  .0140(6)  .0152(6)  -.0004(4)  .0012(4)  .0030(5)
  O5A  .0148(5)  .0222(5)  .0190(5)  -.0040(4)  -.0048(4)  .0047(4)
  O5B  .0199(5)  .0259(6)  .0178(5)  -.0070(4)  -.0002(4)  .0107(4)
  C6  .0131(6)  .0120(6)  .0112(6)  .0016(5)  .0017(5)  .0018(5)
  N6  .0150(6)  .0193(6)  .0126(6)  -.0031(5)  -.0006(5)  .0056(5)
  C1S  .0188(7)  .0257(8)  .0158(7)  .0037(6)  .0021(6)  -.0011(6)
  C2S  .0218(8)  .0209(8)  .0216(8)  -.0091(6)  -.0051(6)  .0090(6)
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
  S1S O1S . 1.5174(11) ?
  S1S C2S . 1.7852(16) ?
  S1S C1S . 1.7855(16) ?
  N1 C6 . 1.3438(18) ?
  N1 C2 . 1.3458(18) ?
  C2 N2 . 1.3251(18) ?
  C2 C3 . 1.4405(19) ?
  C3 N4 . 1.3018(18) ?
  C3 N3 . 1.4555(17) ?
  N3 O3B . 1.2226(16) ?
  N3 O3A . 1.2347(16) ?
  N4 C5 . 1.3069(19) ?
  C5 C6 . 1.4426(19) ?
  C5 N5 . 1.4535(17) ?
  N5 O5B . 1.2273(17) ?
  N5 O5A . 1.2396(16) ?
  C6 N6 . 1.3274(19) ?