<i>O</i>,<i>O</i>'-Diisopropyl <i>S</i>-[2-(benzenesulfonamido)ethyl]phosphorodithioate
Wu, Hai-Feng; Liu, Xin-Yi; Zhang, Fan-Hua; He, Yun-Xiao; Acta Crystallographica Section E 68 (2012) o282–; doi:10.1107/S160053681105536X

data_2233713
_publ_section_title
;
 <i>O</i>,<i>O</i>'-Diisopropyl
 <i>S</i>-[2-(benzenesulfonamido)ethyl]phosphorodithioate
;
_journal_coeditor_code           ZS2173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o282
_journal_paper_doi               10.1107/S160053681105536X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H24 N O4 P S3'
_chemical_formula_moiety         'C14 H24 N O4 P S3'
_chemical_formula_sum            'C14 H24 N O4 P S3'
_chemical_formula_weight         397.49
_chemical_name_common
;
<i>O</i>,<i>O</i>'-Diisopropyl
<i>S</i>-[2-(benzenesulfonamido)ethyl]phosphorodithioate
;
_chemical_name_systematic
;
<i>O</i>,<i>O</i>'-Diisopropyl
<i>S</i>-[2-(benzenesulfonamido)ethyl]dithiophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6431(17)
_cell_length_b                   24.465(5)
_cell_length_c                   9.875(2)
_cell_measurement_reflns_used    19632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.25
_cell_volume                     2017.0(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_diffrn_measurement_method       '\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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19632
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3083
_reflns_number_total             4605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2173.cif
_cod_data_source_block           I
_cod_original_cell_volume        2017.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233713
_cod_database_fobs_code          2233713