#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200058.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_2200058
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o91
_journal_page_last  o93
_publ_section_title
;
2-(2-Chlorophenylamino)-4-methylsulfanyl-1,3,5-triazine
;
loop_
_publ_author_name
  'Chen, Wei-Qiang'
  'Weng, Lin-Hong'
  'Jin, Gui-Yu'
_chemical_formula_moiety  'C10 H9 Cl N4 S'
_chemical_formula_sum  'C10 H9 Cl N4 S'
_chemical_formula_iupac  'C10 H9 Cl N4 S'
_chemical_formula_weight  252.72
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.492(2)
_cell_length_b  7.797(2)
_cell_length_c  19.877(5)
_cell_angle_alpha  90
_cell_angle_beta  94.962(5)
_cell_angle_gamma  90
_cell_volume  1156.8(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.451
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_type_symbol
  S1  .34824(7)  -.15592(6)  .09071(2)  .05693(19) Uani S
  C1  .3898(3)  -.2988(3)  .02298(11)  .0635(5) Uani C
  C2  .2507(2)  .0204(2)  .04756(8)  .0418(4) Uani C
  C3  .1417(2)  .1572(2)  -.04489(8)  .0466(4) Uani C
  C4  .1329(2)  .2832(2)  .05641(7)  .0380(3) Uani C
  C5  .1306(2)  .4513(2)  .16120(8)  .0433(4) Uani C
  C6  .0012(3)  .5099(2)  .20206(10)  .0539(5) Uani C
  C7  .0492(4)  .5548(3)  .26927(11)  .0761(7) Uani C
  C8  .2250(5)  .5400(3)  .29508(11)  .0826(8) Uani C
  C9  .3523(4)  .4809(3)  .25546(11)  .0748(7) Uani C
  C10  .3057(3)  .4358(3)  .18929(9)  .0566(5) Uani C
  Cl1  -.22025(8)  .52618(9)  .16925(3)  .0813(2) Uani Cl
  N1  .21284(18)  .14894(17)  .08828(7)  .0416(3) Uani N
  N2  .2191(2)  .01494(18)  -.01963(7)  .0469(4) Uani N
  N3  .09564(18)  .29457(18)  -.01172(6)  .0434(3) Uani N
  N4  .08359(19)  .41910(18)  .09176(6)  .0439(3) Uani N
  H1A  .4445  -.4021  .0412  .095 Uiso H
  H1B  .4686  -.2444  -.0061  .095 Uiso H
  H1C  .2786  -.3263  -.0024  .095 Uiso H
  H3A  .1171  .1602  -.0915  .056 Uiso H
  H4A  .0168  .4941  .0702  .053 Uiso H
  H7A  -.0371  .5944  .2964  .091 Uiso H
  H8A  .2575  .5705  .3397  .099 Uiso H
  H9A  .4707  .4710  .2733  .090 Uiso H
  H10A  .3932  .3944  .1630  .068 Uiso 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
_atom_site_aniso_type_symbol
  S1  .0653(3)  .0443(3)  .0590(3)  .0078(2)  -.0076(2)  -.0001(2) S
  C1  .0589(11)  .0478(11)  .0836(15)  .0051(9)  .0056(10)  -.0100(10) C
  C2  .0403(8)  .0402(9)  .0449(9)  -.0046(7)  .0034(7)  -.0007(7) C
  C3  .0570(10)  .0485(10)  .0342(8)  -.0057(8)  .0041(7)  -.0017(7) C
  C4  .0382(8)  .0409(8)  .0347(8)  -.0041(7)  .0025(6)  .0007(7) C
  C5  .0588(10)  .0364(8)  .0352(8)  -.0006(7)  .0067(7)  .0017(7) C
  C6  .0760(13)  .0401(9)  .0483(10)  .0035(9)  .0208(9)  .0044(8) C
  C7  .133(2)  .0481(11)  .0527(13)  .0023(13)  .0399(14)  -.0029(9) C
  C8  .142(3)  .0666(15)  .0374(11)  -.0171(15)  -.0019(14)  -.0017(10) C
  C9  .0989(17)  .0779(15)  .0442(11)  -.0145(13)  -.0127(11)  .0031(10) C
  C10  .0655(12)  .0606(12)  .0431(10)  -.0022(9)  .0007(8)  .0033(9) C
  Cl1  .0679(4)  .0861(4)  .0944(5)  .0178(3)  .0335(3)  .0153(3) C
  N1  .0468(8)  .0405(8)  .0372(7)  -.0001(6)  .0015(6)  .0009(6) N
  N2  .0553(9)  .0437(8)  .0419(8)  -.0031(7)  .0064(6)  -.0040(6) N
  N3  .0504(8)  .0447(8)  .0345(7)  -.0007(6)  .0007(6)  -.0007(6) N
  N4  .0521(8)  .0445(8)  .0346(7)  .0098(6)  .0012(6)  -.0003(6) N
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 . 1.7469(17) yes
  S1 C1 . 1.795(2) yes
  Cl1 C6 . 1.734(2) no
  N1 C2 . 1.334(2) yes
  N1 C4 . 1.338(2) yes
  N2 C3 . 1.330(2) yes
  N2 C2 . 1.337(2) yes
  N3 C3 . 1.319(2) yes
  N3 C4 . 1.362(2) yes
  N4 C4 . 1.341(2) yes
  N4 C5 . 1.417(2) yes
  C5 C10 . 1.386(3) no
  C5 C6 . 1.394(2) no
  C6 C7 . 1.398(3) no
  C7 C8 . 1.376(4) no
  C8 C9 . 1.368(4) no
  C9 C10 . 1.377(3) no