#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011689.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_2011689
_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
;
_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
  'Chernyshev, Vladimir V.'
  'Paseshnichenko, Ksenia A.'
  'Makarov, Vadim A.'
  'Sonneveld, Eduard J.'
  'Schenk, Hendrik'
_chemical_formula_moiety  'C10 H15 N5 O2 S2'
_chemical_formula_sum  'C10 H15 N5 O2 S2'
_chemical_formula_weight  301.39
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
  '-x, 1/2+y, 1/2-z'
  'x, 1/2-y, 1/2+z'
_cell_length_a  7.354(3)
_cell_length_b  9.098(4)
_cell_length_c  21.738(8)
_cell_angle_alpha  90.0
_cell_angle_beta  97.33(2)
_cell_angle_gamma  90.0
_cell_volume  1443.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.388
_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  .1935(7)  .6766(5)  .0773(2)  .059(2) Uiso d . 1 . N
  C2  .2112(9)  .5761(7)  .1252(3)  .059(2) Uiso d . 1 . C
  N3  .2627(7)  .4352(5)  .1250(2)  .059(2) Uiso d . 1 . N
  C4  .288(10)  .3648(6)  .0729(3)  .059(2) Uiso d . 1 . C
  C5  .2686(9)  .4614(8)  .0228(3)  .059(2) Uiso d . 1 . C
  C6  .215(10)  .6127(7)  .0211(3)  .059(2) Uiso d . 1 . C
  N5  .2912(8)  .3860(5)  -.0359(3)  .059(2) Uiso d . 1 . N
  O51  .2945(6)  .4570(4)  -.0836(2)  .059(2) Uiso d . 1 . O
  O52  .2871(6)  .2537(4)  -.0385(2)  .059(2) Uiso d . 1 . O
  N6  .2034(8)  .7037(6)  -.0285(2)  .059(2) Uiso d . 1 . N
  C7  .1612(9)  .8546(8)  -.0236(3)  .059(2) Uiso d . 1 . C
  S4  .3563(3)  .1882(2)  .08030(10)
  .0470(10)
  Uiso d . 1 . S
  C9  .4572(9)  .1976(7)  .1603(3)  .059(2) Uiso d . 1 . C
  N4  .3404(7)  .1586(6)  .2007(2)  .059(2) Uiso d . 1 . N
  S3  .6672(2)  .2286(2)  .18180(10)
  .0530(10)
  Uiso d . 1 . S
  C10  .147(11)  .1180(7)  .1884(3)  .059(2) Uiso d . 1 . C
  C11  .0820(10)
  -.0406(8)  .1707(3)  .059(2) Uiso d . 1 . C
  C12  .3980(10)
  .1445(8)  .2682(4)  .059(2) Uiso d . 1 . C
  C13  .4060(10)
  .2976(9)  .2988(3)  .059(2) Uiso d . 1 . C
  H71  .186(6)  .915(4)  -.064(2)  .051 Uiso d . 1 . H
  H72  .252(6)  .896(4)  .016(2)  .051 Uiso d . 1 . H
  H73  .027(6)  .865(4)  -.014(2)  .051 Uiso d . 1 . H
  H2  .192(6)  .628(4)  .169(2)  .051 Uiso d . 1 . H
  H6  .241(5)  .667(4)  -.066(2)  .051 Uiso d . 1 . H
  H101  .091(5)  .184(4)  .153(2)  .051 Uiso d . 1 . H
  H102  .093(7)  .142(4)  .229(2)  .051 Uiso d . 1 . H
  H121  .529(6)  .104(4)  .273(2)  .051 Uiso d . 1 . H
  H122  .303(6)  .083(4)  .286(2)  .051 Uiso d . 1 . H
  H131  .445(6)  .282(4)  .3450(10)
  .051 Uiso d . 1 . H
  H132  .275(5)  .341(4)  .289(2)  .051 Uiso d . 1 . H
  H133  .501(6)  .358(4)  .278(2)  .051 Uiso d . 1 . H
  H111  -.059(6)  -.037(4)  .168(2)  .051 Uiso d . 1 . H
  H112  .143(6)  -.105(3)  .206(2)  .051 Uiso d . 1 . H
  H113  .129(6)  -.062(4)  .129(2)  .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 . 1.379(8) no
  N1 C6 . 1.381(8) no
  C2 N3 . 1.337(8) no
  C2 H2 . 1.09(4) no
  N3 C4 . 1.335(8) no
  C4 C5 . 1.393(9) no
  C4 S4 . 1.685(6) no
  C5 C6 . 1.430(10)
  no
  C5 N5 . 1.477(9) no
  C6 N6 . 1.353(8) no
  N5 O51 . 1.225(7) no
  N5 O52 . 1.205(6) no
  N6 C7 . 1.415(9) no
  N6 H6 .  .96(4) no
  C7 H71 . 1.06(4) no
  C7 H72 . 1.08(4) no
  C7 H73 . 1.04(4) no
  S4 C9 . 1.804(7) no
  C9 N4 . 1.352(9) no
  C9 S3 . 1.581(7) no
  N4 C10 . 1.459(9) no
  N4 C12 . 1.480(9) no
  C10 C11 . 1.550(10)
  no
  C10 H101 . 1.03(3) no
  C10 H102 . 1.04(5) no
  C11 H111 . 1.03(5) no
  C11 H112 . 1.03(4) no
  C11 H113 . 1.03(4) no
  C12 C13 . 1.540(10)
  no
  C12 H121 . 1.02(4) no
  C12 H122 . 1.01(4) no
  C13 H131 . 1.03(3) no
  C13 H132 . 1.04(4) no
  C13 H133 . 1.04(4) no
_cod_database_code 2011689