<i>O</i>,<i>O</i>-Diethyl phthalimidophosphonothioate (Ditalimphos)
Baughman, Russell G.; Paulos, Chrystal M.; Acta Crystallographica Section E 61 (2005) o2352–o2353; doi:10.1107/S1600536805019872

data_2206351
_publ_section_title
;
 <i>O</i>,<i>O</i>-Diethyl phthalimidophosphonothioate (Ditalimphos)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2352
_journal_page_last               o2353
_journal_paper_doi               10.1107/S1600536805019872
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H14 N O4 P S'
_chemical_formula_moiety         'C12 H14 N O4 P S'
_chemical_formula_sum            'C12 H14 N O4 P S'
_chemical_formula_weight         299.27
_chemical_name_common            Ditalimphos
_chemical_name_systematic
;
O,O-Diethyl phthalimidophosphonothioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                101.277(4)
_cell_angle_beta                 90.134(5)
_cell_angle_gamma                96.332(5)
_cell_formula_units_Z            4
_cell_length_a                   8.1696(6)
_cell_length_b                   12.4578(8)
_cell_length_c                   14.8541(9)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.28
_cell_measurement_theta_min      10.41
_cell_volume                     1473.10(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  'SHELXTL/PC and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       \q/2\q
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        'average in \s(I) of 1.2'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XSHELL; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.321
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.8864P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                3394
_reflns_number_total             5158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6684.cif
_cod_data_source_block           I
_cod_database_code               2206351
_cod_database_fobs_code          2206351