#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007155.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_2007155
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  550
_journal_page_last  553
_publ_section_title
;
3-Methylthio-1,2,4-triazine: a Comparison of Experimental and
Theoretical Structures
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Palmer, Michael H.'
  'Parsons, Simon'
  'Smith, Susan'
  'Blake, Alexander J.'
  'Guest, Martyn F.'
_chemical_formula_moiety  'C4 H5 N3 S'
_chemical_formula_sum  'C4 H5 N3 S'
_chemical_formula_weight  127.17
_chemical_melting_point  304
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.808(2)
_cell_length_b  7.056(2)
_cell_length_c  11.090(3)
_cell_angle_alpha  90.00
_cell_angle_beta  108.14(3)
_cell_angle_gamma  90.00
_cell_volume  580.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(2)
_exptl_crystal_density_diffrn  1.455
_diffrn_ambient_temperature  150.0(2)
_refine_ls_R_factor_obs  .0290
_refine_ls_wR_factor_obs  .0777
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  .1033(2)  -.2611(2)  .96742(13)  .0269(3) Uani d . 1 . N
  N2  .1715(2)  -.0897(2)  .95348(12)  .0249(3) Uani d . 1 . N
  C3  .0930(2)  .0039(2)  .84644(14)  .0211(4) Uani d . 1 . C
  N4  -.0524(2)  -.0519(2)  .75059(12)  .0252(3) Uani d . 1 . N
  C5  -.1152(2)  -.2197(2)  .7664(2)  .0264(4) Uani d . 1 . C
  H5  -.215(3)  -.267(3)  .703(2)  .038(5) Uiso d . 1 . H
  C6  -.0356(2)  -.3257(2)  .8758(2)  .0260(4) Uani d . 1 . C
  H6  -.076(2)  -.447(3)  .8884(17)  .030(5) Uiso d . 1 . H
  S  .17669(6)  .22431(6)  .81889(4)  .0328(2) Uani d . 1 . S
  C1M  .3629(3)  .2602(4)  .9601(2)  .0462(5) Uani d . 1 . C
  H1M1  .415(4)  .372(5)  .950(3)  .103(11) Uiso d . 1 . H
  H1M2  .457(4)  .170(4)  .958(3)  .071(8) Uiso d . 1 . H
  H1M3  .327(4)  .253(3)  1.032(3)  .061(7) 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
  N1  .0272(7)  .0284(7)  .0206(7)  -.0002(5)  .0007(6)  .0045(6)
  N2  .0224(6)  .0299(7)  .0190(6)  -.0014(5)  .0014(5)  -.0004(5)
  C3  .0215(7)  .0223(8)  .0201(8)  .0004(6)  .0075(6)  -.0028(6)
  N4  .0243(7)  .0278(7)  .0193(7)  .0005(5)  .0006(5)  .0028(5)
  C5  .0237(8)  .0300(9)  .0199(8)  -.0027(6)  -.0014(7)  .0007(6)
  C6  .0275(8)  .0243(8)  .0219(8)  -.0029(7)  .0012(6)  .0021(7)
  S  .0389(3)  .0270(3)  .0332(3)  -.0087(2)  .0121(2)  .0000(2)
  C1M  .0460(12)  .0516(12)  .0400(11)  -.0267(11)  .0119(9)  -.0141(10)
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 N2 . 1.350(2) n
  N2 C3 . 1.330(2) n
  C3 N4 . 1.350(2) n
  N4 C5 . 1.314(2) n
  C5 C6 . 1.395(2) n
  C6 N1 . 1.315(2) n
  C3 S . 1.750(2) n
  S C1M . 1.792(2) n
_cod_database_code 2007155