Phosmet: <i>O,O</i>-dimethyl <i>S</i>-phthalimidomethyl phosphorodithioate
Cheon, Sanghun; Yang, Hojin; Park, Ki-Min; Kim, Tae Ho; Kim, Jineun; Acta Crystallographica Section E 66 (2010) o2137–; doi:10.1107/S1600536810029338

data_2226974
_publ_section_title
;
 Phosmet: <i>O,O</i>-dimethyl <i>S</i>-phthalimidomethyl
 phosphorodithioate
;
_journal_coeditor_code           JH2189
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2137
_journal_paper_doi               10.1107/S1600536810029338
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H12 N O4 P S2'
_chemical_formula_moiety         'C11 H12 N O4 P S2'
_chemical_formula_sum            'C11 H12 N O4 P S2'
_chemical_formula_weight         317.31
_chemical_name_systematic
;
<i>O,O</i>-Dimethyl <i>S</i>-phthalimidomethyl phosphorodithioate
;
_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           SHELXTL
_cell_angle_alpha                85.253(10)
_cell_angle_beta                 81.478(10)
_cell_angle_gamma                83.961(9)
_cell_formula_units_Z            2
_cell_length_a                   8.3428(18)
_cell_length_b                   8.6014(19)
_cell_length_c                   10.218(2)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.39
_cell_volume                     719.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13076
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.2633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3404
_reflns_number_total             3613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2189.cif
_cod_data_source_block           I
_cod_database_code               2226974
_cod_database_fobs_code          2226974