#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003235.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_2003235
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	521
_journal_page_last    	523
_publ_section_title
;
Organophosphorus Insecticides. 16. Azinphos Ethyl,
O,O-Diethyl S-{[4-Oxo-1,2,3-benzotriazin-3(4H)-yl]methyl}
Phosphorodithioate,
 C~12~H~16~N~3~O~3~PS~2~
;
_chemical_formula_moiety    	'C12 H16 N3 O3 P1 S2'
_chemical_formula_sum            'C12 H16 N3 O3 P S2'
_[local]_cod_chemical_formula_sum_orig 'C12 H16 N3 O3 P1 S2'
_chemical_formula_weight    	345.38
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	12.325(4)
_cell_length_b    	8.553(3)
_cell_length_c    	16.299(7)
_cell_angle_alpha    	90.
_cell_angle_beta    	103.39(3)
_cell_angle_gamma    	90.
_cell_volume    	1671(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.373
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	8.3
_cell_measurement_theta_max    	18.4
_exptl_absorpt_coefficient_mu    	0.419
_cell_measurement_temperature    	293
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.40
_exptl_crystal_size_mid    	0.25
_exptl_crystal_size_min    	0.25
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_chemical_compound_source    	'EPA, recrystallized from ethanol'
_diffrn_measurement_device    	'Siemens P3'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	0.846
_exptl_absorpt_correction_T_max    	0.901
_diffrn_reflns_number    	6156
_reflns_number_total    	3323
_reflns_number_observed    	3265
_reflns_observed_criterion    	'F>=3\s(F) and I>=3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.022
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	-10
_diffrn_reflns_limit_k_max    	10
_diffrn_reflns_limit_l_min    	-19
_diffrn_reflns_limit_l_max    	19
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	50
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	+-4.7
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.050
_refine_ls_wR_factor_obs    	0.044
_refine_ls_goodness_of_fit_obs    	1.50
_refine_ls_number_reflns    	1768
_refine_ls_number_parameters    	190
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.4
_refine_diff_density_min    	-0.1
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    S1 .3381(1) .6765(1) .07105(8) 4.2
    S2 .2589(2) .8818(2) -.09900(8) 5.7
    P .2477(1) .8705(1) .01629(7) 3.6
    O1 .4412(3) .4284(4) .2388(2) 5.4
    O2 .2895(2) 1.0143(3) .0746(2) 4.1
    O3 .1284(3) .8593(4) .0352(2) 5.4
    N1 .1081(3) .4134(6) .2029(3) 5.2
    N2 .1543(4) .5335(5) .1850(3) 5.4
    N3 .2730(3) .5366(4) .2019(2) 3.7
    C1 .1706(4) .2819(5) .2393(3) 4.4
    C2 .1117(4) .1551(7) .2583(4) 6.0
    C3 .1676(5) .0263(6) .2957(4) 5.6
    C4 .2827(5) .0230(5) .3146(3) 5.1
    C5 .3423(4) .1465(5) .2952(3) 4.3
    C6 .2860(3) .2784(4) .2569(2) 3.5
    C7 .3433(4) .4151(5) .2335(3) 4.0
    C8 .3143(4) .6854(5) .1785(3) 3.9
    C9 .0445(6) .752(1) -.0142(4) 9.7
    C10 -.0482(5) .7386(9) .0266(5) 8.5
    C11 .4003(4) 1.0824(6) .0797(4) 4.9
    C12 .3881(5) 1.2338(7) .0332(4) 7.4
    H2 .0283 .1574 .2447 ?
    H3 .1251 -.0658 .3096 ?
    H4 .3229 -.0713 .3426 ?
    H5 .4256 .1426 .3085 ?
    H8A .2529 .7773 .1812 ?
    H8B .3932 .7139 .2233 ?
    H9A .0144 .7991 -.0782 ?
    H9B .0821 .6371 -.0176 ?
    H11A .4421 1.1019 .1462 ?
    H11B .4506 1.0012 .0515 ?
    H10A -.0891 .8530 .0264 ?
    H10B -.0175 .6984 .0918 ?
    H10C -.1088 .6535 -.0083 ?
    H10D -.0543 .6170 .0470 ?
    H10E -.0349 .8166 .0815 ?
    H10F -.1262 .7712 -.0186 ?
    H12A .3067 1.2856 .0333 ?
    H12B .4550 1.3139 .0645 ?
    H12C .3946 1.2134 -.0320 ?
    H12D .4644 1.2568 .0110 ?
    H12E .3755 1.3284 .0758 ?
    H12F .3163 1.2277 -.0210 ?