Organophosphorus Insecticides. 18. Famphur: <i>O</i>,<i>O</i>-Dimethyl <i>O</i>-[<i>p</i>-(<i>N</i>,<i>N</i>-Dimethylsulfamoyl)phenyl] Phosphorothioate
Baughman, Russell G.; Acta Crystallographica Section C 53 (1997) 1928–1929; doi:10.1107/S0108270197011189

data_2006806
_publ_section_title
;
 Organophosphorus Insecticides. 18. Famphur: <i>O</i>,<i>O</i>-Dimethyl
 <i>O</i>-[<i>p</i>-(<i>N</i>,<i>N</i>-Dimethylsulfamoyl)phenyl]
 Phosphorothioate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1928
_journal_page_last               1929
_journal_paper_doi               10.1107/S0108270197011189
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H16 N O5 P S2'
_chemical_formula_weight         325.33
_chemical_name_common            Famphur
_chemical_name_systematic
;
  O,O-Dimethyl-O-(p-(N,N-dimethylsulfamoyl)phenyl)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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.786(2)
_cell_length_b                   10.290(2)
_cell_length_c                   13.095(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.4
_cell_volume                     1511.2(5)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  'SHELXTL/PC and SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_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  0.009
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3623
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        'average of 1.2% in \s(I)'s'
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block cut from larger crystal'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.0055(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    'H atoms riding (C---H 0.96\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.7937P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.125
_refine_ls_wR_factor_obs         .109
_reflns_number_observed          1961
_reflns_number_total             2669
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            fg1316.cif
_cod_data_source_block           famphur
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.7937P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0624P)^2^+0.7937P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1511.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006806