#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005692.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_2005692
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2865
_journal_page_last 	2868
_publ_section_title
;
2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1H)-one Methanol Solvate
and 4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one
;
_chemical_formula_moiety 	'C10 H11 N3 O, C H4 O'
_chemical_formula_sum 	'C11 H15 N3 O2'
_chemical_formula_structural 	'C10 H11 N3 O (C H4 O)'
_chemical_formula_weight 	221.3
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 'x-1/2, y, -z-1/2'
_symmetry_space_group_name_H-M 	'P b c a'
_cell_length_a 	8.856(1)
_cell_length_b 	24.985(2)
_cell_length_c 	10.507(1)
_cell_angle_alpha 	90
_cell_angle_beta 	90
_cell_angle_gamma 	90
_cell_volume 	2324.9(4)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.264
_cell_measurement_temperature 	291(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N1 1 0.3175(3) 0.52764(10) 0.4119(2) 0.0554(8)
 N2 1 0.4021(3) 0.56824(11) 0.3497(2) 0.0542(8)
 C3 1 0.3999(4) 0.57497(13) 0.2249(3) 0.0522(9)
 N4 1 0.3424(4) 0.53732(11) 0.1525(2) 0.0565(9)
 C5 1 0.3149(6) 0.48323(14) 0.2039(3) 0.0606(11)
 C6 1 0.2714(4) 0.48771(13) 0.3414(3) 0.0517(9)
 O6 1 0.1916(3) 0.45062(9) 0.3889(2) 0.0636(8)
 C7 1 0.4519(4) 0.62547(13) 0.1643(3) 0.0504(9)
 C8 1 0.5515(5) 0.6224(2) 0.0621(3) 0.0605(10)
 C9 1 0.5974(5) 0.6685(2) 0.0001(4) 0.0688(11)
 C10 1 0.5430(6) 0.7168(2) 0.0393(4) 0.0817(14)
 C11 1 0.4444(6) 0.7212(2) 0.1412(4) 0.0829(14)
 C12 1 0.3972(5) 0.67499(15) 0.2032(4) 0.0656(11)
 C13 1 0.4859(5) 0.6010(2) 0.4397(4) 0.0677(12)
 OM1 1 0.1705(4) 0.35671(10) 0.2561(2) 0.0777(9)
 CM1 1 0.2712(7) 0.3266(2) 0.3294(5) 0.0844(14)
 H4 1 0.333(4) 0.5436(14) 0.064(5) 0.091
 H5a 1 0.411(5) 0.4656(16) 0.196(4) 0.091
 H5b 1 0.224(5) 0.4704(16) 0.157(4) 0.091
 H8 1 0.587(5) 0.5903(16) 0.033(4) 0.091
 H9 1 0.672(5) 0.6655(15) -0.074(4) 0.091
 H10 1 0.571(5) 0.7470(18) -0.002(4) 0.091
 H11 1 0.403(5) 0.7510(17) 0.166(4) 0.091
 H12 1 0.319(5) 0.6781(15) 0.273(4) 0.091
 H13a 1 0.553(5) 0.5787(16) 0.487(4) 0.091
 H13b 1 0.413(5) 0.6203(17) 0.495(4) 0.091
 H13c 1 0.562(4) 0.6265(17) 0.397(4) 0.091
 HMa 1 0.282(5) 0.2897(16) 0.296(4) 0.091
 HMb 1 0.254(5) 0.3343(15) 0.415(5) 0.091
 HMc 1 0.378(5) 0.3424(16) 0.311(4) 0.091
_cod_database_code 2005692