#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003551.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_2003551
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	1133
_journal_page_last    	1135
_publ_section_title    	
;
4,5-Dihydro-5,5-dimethyl-3H-1,2,4-triazol-3-one 1-Oxide
;
_chemical_formula_moiety    	'C4 H7 N3 O2'
_chemical_formula_sum    	'C4 H7 N3 O2'
_chemical_formula_weight    	129.1
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	6.003(5)
_cell_length_b    	8.301(6)
_cell_length_c    	11.432(10)
_cell_angle_alpha    	90.
_cell_angle_beta    	94.39(5)
_cell_angle_gamma    	90.
_cell_volume    	568.0(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.51
_exptl_crystal_density_meas    	1.80(1)
_exptl_crystal_density_method    	'flotation in bromoform/cyclohexane'
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	22
_cell_measurement_theta_min    	5
_cell_measurement_theta_max    	18
_exptl_absorpt_coefficient_mu    	0.12
_cell_measurement_temperature    	293
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.40
_exptl_crystal_size_mid    	0.20
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Syntex P2~1~'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	1467
_reflns_number_total    	1336
_reflns_number_observed    	789
_reflns_observed_criterion    	I>=2\s(I)
_diffrn_reflns_av_R_equivalents    	0.024
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	10
_diffrn_reflns_limit_l_min    	-14
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	100
_diffrn_standards_decay_%    	4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.062
_refine_ls_wR_factor_obs    	0.074
_refine_ls_goodness_of_fit_obs    	1.23
_refine_ls_number_reflns    	789
_refine_ls_number_parameters    	128
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	
; unit if F~o~<18 and 18/F~o~ if F~o~>=18
;
_refine_ls_shift/esd_max    	0.17
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.27
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    N(1) .8394(4) .2834(3) .2479(2) 3.04(5)
    O(1) .9375(4) .2026(3) .3209(2) 4.44(6)
    N(2) .7165(4) .4024(3) .2684(2) 3.39(6)
    C(3) .6343(4) .4593(3) .1583(2) 3.27(7)
    O(3) .5077(4) .5703(3) .1487(2) 4.39(6)
    N(4) .7167(4) .3728(3) .0753(2) 3.67(6)
    C(5) .8578(5) .2493(3) .1207(2) 3.20(7)
    C(51) .7702(5) .0843(3) .0924(3) 3.80(8)
    C(52) 1.0926(6) .2746(4) .0980(3) 4.19(9)
    H(N1) .5918(59) .3897(46) -.0369(33) 4.6(9)
    H1(C51) .6073(42) .0610(32) .1134(23) 1.0(6)
    H2(C51) .7129(46) .0748(33) -.0038(25) 1.5(6)
    H3(C51) .8843(58) .0137(43) .1282(22) 3.9(9)
    H1(C52) 1.0692(39) .2634(31) .0123(22) .4(5)
    H2(C52) 1.1836(45) .2066(34) .1340(25) 1.6(6)
    H3(C52) 1.2059(67) .3814(51) .1487(38) 5.6(11)