Two organophosphorus pesticides: methyl parathion and dicapthon
Baughman, Russell G.; Hall, Gabriel B.; Acta Crystallographica Section C 70 (2014) 975–977; doi:10.1107/S2053229614020233

data_2019668
_publ_section_title
;
 Two organophosphorus pesticides: methyl parathion and dicapthon
;
_journal_coeditor_code           QS3043
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              975
_journal_page_last               977
_journal_paper_doi               10.1107/S2053229614020233
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H9 Cl N O5 P S'
_chemical_formula_moiety         'C8 H9 Cl N O5 P S'
_chemical_formula_sum            'C8 H9 Cl N O5 P S'
_chemical_formula_weight         297.656
_chemical_name_common            Dicapthon
_chemical_name_systematic
;
2-Chloro-4-nitrophenyl dimethyl phosphorothioate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.65(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9108(14)
_cell_length_b                   17.0968(19)
_cell_length_c                   6.8940(6)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.16
_cell_measurement_theta_min      9.50
_cell_volume                     1259.5(3)
_computing_cell_refinement
;
XSCANS (Bruker, 1996)
;
_computing_data_collection
;
XSCANS (Bruker, 1996)
;
_computing_data_reduction
;
XSCANS (Bruker, 1996)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL/PC (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method
;
\q/2\q; a little over one quadrant of data was collected.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>XSHELL</i>; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from larger crystal'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.097(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.3678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1841
_reflns_number_total             2206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3043sup1.cif
_cod_data_source_block           DicapthonII
_cod_depositor_comments
'Adding full bibliography for 2019667--2019668.cif.'
_cod_original_cell_volume        1259.5(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019668
_cod_database_fobs_code          2019668