Organophosphorus Insecticides. 16. Azinphos Ethyl: <i>O</i>,<i>O</i>-Diethyl <i>S</i>-{[4-Oxo-1,2,3-benzotriazin-3(4<i>H</i>)-yl]methyl} Phosphorodithioate, C~12~H~16~N~3~O~3~PS~2~
Baughman, R. G.; Allen, J. L.; Acta Crystallographica Section C 51 (1995) 521–523; doi:10.1107/S0108270194007705

data_2003235
_publ_section_title
;
 Organophosphorus Insecticides. 16. Azinphos Ethyl:
 <i>O</i>,<i>O</i>-Diethyl
 <i>S</i>-{[4-Oxo-1,2,3-benzotriazin-3(4<i>H</i>)-yl]methyl}
 Phosphorodithioate, C~12~H~16~N~3~O~3~PS~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              521
_journal_page_last               523
_journal_paper_doi               10.1107/S0108270194007705
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'EPA, recrystallized from ethanol'
_chemical_formula_moiety         'C12 H16 N3 O3 P1 S2'
_chemical_formula_sum            'C12 H16 N3 O3 P S2'
_chemical_formula_weight         345.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 103.39(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.325(4)
_cell_length_b                   8.553(3)
_cell_length_c                   16.299(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      8.3
_cell_volume                     1671.5(11)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6156
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-4.7
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1768
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3265
_reflns_number_total             3323
_reflns_observed_criterion       'F>=3\s(F) and I>=3\s(I)'
_cod_data_source_file            bk1007.cif
_cod_data_source_block           bk1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1671.0(10)
_cod_original_formula_sum        'C12 H16 N3 O3 P1 S2'
_cod_database_code               2003235