#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011512.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_2011512
loop_
_publ_author_name
'Kyzio\/l, Janusz'
'Daszkiewicz, Zdzis\/law'
'Zaleski, Jacek'
_publ_section_title
;
2,3-Dihydro-3-methyl-2-nitriminothiazole
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1401
_journal_page_last               1403
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C4 H5 N3 O2 S'
_chemical_formula_weight         159.17
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.947(2)
_cell_length_b                   6.469(3)
_cell_length_c                   7.478(3)
_cell_measurement_temperature    295(2)
_cell_volume                     314.8(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.679
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 .15659(6) 0.25 .01599(5) .03453(17) Uani d S 1 . . S
C2 .3189(2) 0.25 -.11204(19) .0265(3) Uani d S 1 . . C
N3 .2129(2) 0.25 -.30017(17) .0305(3) Uani d S 1 . . N
C4 .0023(3) 0.25 -.3449(2) .0374(4) Uani d S 1 . . C
C5 -.0536(3) 0.25 -.1916(3) .0402(4) Uani d S 1 . . C
N6 .5259(2) 0.25 -.05619(18) .0299(3) Uani d S 1 . . N
N7 .6240(2) 0.25 .13224(17) .0306(3) Uani d S 1 . . N
O9 .5327(2) 0.25 .24842(17) .0425(3) Uani d S 1 . . O
O8 .81546(19) 0.25 .18608(19) .0466(4) Uani d S 1 . . O
C31 .3109(3) 0.25 -.4439(2) .0427(4) Uani d S 1 . . C
H4 -.078(4) 0.25 -.471(4) .044(6) Uiso d S 1 . . H
H5 -.191(4) 0.25 -.199(3) .040(6) Uiso d S 1 . . H
H31A .214(5) 0.25 -.557(4) .069(9) Uiso d S 1 . . H
H31B .402(2) 0.140(3) -.421(2) .056(5) 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
S1 .0291(2) .0483(3) .0284(2) 0 .01276(18) 0
C2 .0257(6) .0296(6) .0235(6) 0 .0079(5) 0
N3 .0273(6) .0402(7) .0224(5) 0 .0068(5) 0
C4 .0276(7) .0478(9) .0316(7) 0 .0037(6) 0
C5 .0250(7) .0539(10) .0398(8) 0 .0090(6) 0
N6 .0258(6) .0388(7) .0239(6) 0 .0073(5) 0
N7 .0289(6) .0346(6) .0252(5) 0 .0056(5) 0
O9 .0385(6) .0632(8) .0255(5) 0 .0108(5) 0
O8 .0262(6) .0709(10) .0361(6) 0 .0026(5) 0
C31 .0411(9) .0632(12) .0258(7) 0 .0142(7) 0
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 . 1.716(2) y
S1 C5 . 1.718(2) y
C2 N3 . 1.340(2) y
C2 N6 . 1.349(2) y
N3 C4 . 1.382(2) y
N3 C31 . 1.460(2) y
C4 C5 . 1.333(2) y
N6 N7 . 1.333(2) y
N7 O9 . 1.242(2) y
N7 O8 . 1.247(2) y