#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011690.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_2011690
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  72
_journal_page_last  75
_publ_section_title
;
Metabolic pathways of dithiocarbamates from laboratory powder diffraction data
;
loop_
_publ_author_name
  'Chernyshev, Vladimir V.'
  'Paseshnichenko, Ksenia A.'
  'Makarov, Vadim A.'
  'Sonneveld, Eduard J.'
  'Schenk, Hendrik'
_chemical_formula_moiety  'C9 H16 N5 O2 + , Cl - , H2 O'
_chemical_formula_sum  'C9 H18 Cl N5 O3'
_chemical_formula_structural  'C9 H16 N5 O2 + , Cl - , H2 O'
_chemical_formula_weight  279.73
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  10.271(3)
_cell_length_b  6.8360(2)
_cell_length_c  19.642(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1379.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.347
_diffrn_ambient_temperature  295(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .2620(5)  .3650(10)
  .0884(3)  .062(2) Uiso d . 1 . N
  C2  .2855(9)  .2280(10)
  .1358(7)  .062(2) Uiso d . 1 . C
  N3  .3470(5)  .2626(9)  .1960(4)  .062(2) Uiso d . 1 . N
  C4  .3853(7)  .4540(10)
  .2009(5)  .062(2) Uiso d . 1 . C
  C5  .3957(6)  .5884(9)  .1459(4)  .062(2) Uiso d . 1 . C
  C6  .3106(5)  .5510(10)
  .0901(4)  .062(2) Uiso d . 1 . C
  N5  .5005(6)  .7323(9)  .1396(4)  .062(2) Uiso d . 1 . N
  O51  .6050(5)  .7066(8)  .1663(3)  .062(2) Uiso d . 1 . O
  O52  .4849(4)  .8722(8)  .1007(3)  .062(2) Uiso d . 1 . O
  N6  .2953(5)  .6685(8)  .0346(3)  .062(2) Uiso d . 1 . N
  C7  .2230(10)
  .603(2)  -.0262(7)  .062(2) Uiso d . 1 . C
  N4  .4347(6)  .5083(9)  .2646(4)  .062(2) Uiso d . 1 . N
  C10  .4593(9)  .715(2)  .2878(5)  .062(2) Uiso d . 1 . C
  C11  .3348(9)  .807(2)  .3133(7)  .062(2) Uiso d . 1 . C
  C12  .4493(9)  .357(2)  .3181(6)  .062(2) Uiso d . 1 . C
  C13  .5700(10)
  .232(2)  .3104(8)  .062(2) Uiso d . 1 . C
  Cl  .0715(2)  .1310(3)  .0000  .0500(10)
  Uiso d . 1 . Cl
  Ow  -.1319(4)  .4556(7)  -.0376(3)  .055(2) Uiso d . 1 . O
  H2  .257(4)  .090(8)  .126(3)  .051 Uiso d . 1 . H
  H1  .198(4)  .330(7)  .051(3)  .051 Uiso d . 1 . H
  H6  .325(4)  .808(7)  .037(3)  .051 Uiso d . 1 . H
  H71  .222(5)  .710(7)  -.061(3)  .051 Uiso d . 1 . H
  H72  .132(4)  .570(6)  -.013(3)  .051 Uiso d . 1 . H
  H73  .266(5)  .484(7)  -.045(3)  .051 Uiso d . 1 . H
  H121  .371(4)  .270(7)  .317(3)  .051 Uiso d . 1 . H
  H122  .452(4)  .422(8)  .364(3)  .051 Uiso d . 1 . H
  H101  .525(5)  .715(7)  .325(4)  .051 Uiso d . 1 . H
  H102  .494(4)  .794(8)  .249(3)  .051 Uiso d . 1 . H
  H111  .353(5)  .944(8)  .329(3)  .051 Uiso d . 1 . H
  H112  .301(6)  .730(8)  .353(3)  .051 Uiso d . 1 . H
  H113  .269(5)  .809(6)  .276(3)  .051 Uiso d . 1 . H
  H131  .572(5)  .133(7)  .348(3)  .051 Uiso d . 1 . H
  H132  .649(4)  .316(8)  .313(3)  .051 Uiso d . 1 . H
  H133  .567(5)  .163(7)  .266(3)  .051 Uiso d . 1 . H
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
  N1 C2 . 1.340(10)
  no
  N1 C6 . 1.372(9) no
  N1 H1 . 1.01(5) no
  C2 N3 . 1.360(10)
  no
  C2 H2 . 1.01(5) no
  N3 C4 . 1.366(9) no
  C4 C5 . 1.420(10)
  no
  C4 N4 . 1.400(10)
  no
  C5 C6 . 1.430(10)
  no
  C5 N5 . 1.463(9) no
  C6 N6 . 1.362(9) no
  N5 O51 . 1.207(8) no
  N5 O52 . 1.235(9) no
  N6 C7 . 1.470(10)
  no
  N6 H6 . 1.00(5) no
  C7 H71 .  .99(5) no
  C7 H72 . 1.00(4) no
  C7 H73 . 1.00(5) no
  N4 C10 . 1.500(10)
  no
  N4 C12 . 1.480(10)
  no
  C10 C11 . 1.510(10)
  no
  C10 H101 . 1.00(7) no
  C10 H102 . 1.00(5) no
  C11 H111 . 1.00(6) no
  C11 H112 . 1.00(5) no
  C11 H113 . 1.00(5) no
  C12 C13 . 1.51(2) no
  C12 H121 . 1.00(5) no
  C12 H122 . 1.00(6) no
  C13 H131 . 1.00(5) no
  C13 H132 . 1.00(5) no
  C13 H133 . 1.00(5) no