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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005693.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_2005693
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_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'
_chemical_formula_sum 	'C10 H11 N3 O'
_chemical_formula_structural 	'C10 H11 N3 O'
_chemical_formula_weight 	189.22
_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'
_symmetry_space_group_name_H-M 	'P 21/n'
_cell_length_a 	6.6707(5)
_cell_length_b 	7.0151(5)
_cell_length_c 	20.722(1)
_cell_angle_alpha 	90.00
_cell_angle_beta 	98.71(1)
_cell_angle_gamma 	90.00
_cell_volume 	958.5(1)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.311
_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 0.2477(2) 0.4287(2) 0.95301(7) 0.0445(4)
 N2 1 0.0693(2) 0.4607(2) 0.90889(7) 0.0420(4)
 C3 1 -0.0334(2) 0.3081(2) 0.89075(8) 0.0378(4)
 N4 1 0.0351(2) 0.1289(2) 0.90749(7) 0.0474(4)
 C5 1 0.2532(3) 0.1024(3) 0.92074(10) 0.0498(5)
 C6 1 0.3519(2) 0.2660(2) 0.95940(8) 0.0432(4)
 O6 1 0.5186(2) 0.2507(2) 0.99457(7) 0.0606(4)
 C7 1 -0.2319(2) 0.3370(2) 0.84853(7) 0.0379(4)
 C8 1 -0.2913(3) 0.2221(3) 0.79429(8) 0.0449(4)
 C9 1 -0.4750(3) 0.2534(3) 0.75436(9) 0.0501(5)
 C10 1 -0.6002(3) 0.3993(3) 0.76856(9) 0.0535(5)
 C11 1 -0.5416(3) 0.5159(3) 0.82187(9) 0.0503(5)
 C12 1 -0.3580(2) 0.4850(2) 0.86192(8) 0.0430(4)
 C13 1 -0.0951(3) -0.0368(3) 0.90918(11) 0.0546(5)
 H1 1 0.313(3) 0.543(3) 0.9714(10) 0.068(6)
 H5a 1 0.279(3) -0.012(3) 0.9457(10) 0.064(6)
 H5b 1 0.315(3) 0.091(3) 0.8780(11) 0.075(6)
 H8 1 -0.205(3) 0.120(3) 0.7836(9) 0.056(5)
 H9 1 -0.517(3) 0.169(3) 0.7169(10) 0.058(5)
 H10 1 -0.732(3) 0.422(3) 0.7414(10) 0.061(5)
 H11 1 -0.634(3) 0.621(3) 0.8325(10) 0.071(6)
 H12 1 -0.319(3) 0.566(3) 0.9009(9) 0.055(5)
 H13a 1 -0.100(3) -0.114(4) 0.8692(12) 0.086(7)
 H13b 1 -0.237(4) 0.003(4) 0.9147(14) 0.104(9)
 H13c 1 -0.041(3) -0.117(3) 0.9474(12) 0.080(7)