Dichloro(dimethylsulfoximino)phosphane
Steffen Blaurock; Scholz, Mario; Roesky, Herbert W.; Edelmann, Frank T.; Acta Crystallographica Section E 63 (2007) o3247–o3247; doi:10.1107/S1600536807028930

data_2214086
_publ_section_title
;
 Dichloro(dimethylsulfoximino)phosphane
;
_journal_coeditor_code           BT2385
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3247
_journal_page_last               o3247
_journal_paper_doi               10.1107/S1600536807028930
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C2 H6 Cl2 N O P S'
_chemical_formula_moiety         'C2 H6 Cl2 N O P S'
_chemical_formula_sum            'C2 H6 Cl2 N O P S'
_chemical_formula_weight         194.01
_chemical_name_systematic
;
Dichloro(dimethylsulfoximino)phosphane
;
_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           SHELXL-97
_cell_angle_alpha                71.59(3)
_cell_angle_beta                 79.73(3)
_cell_angle_gamma                78.25(3)
_cell_formula_units_Z            2
_cell_length_a                   5.987(2)
_cell_length_b                   7.723(3)
_cell_length_c                   8.716(3)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     371.5(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'SHELXTL-Plus (Bruker, 1997)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w/\q
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3100
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.463
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0313P)^2^+0.211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1554
_reflns_number_total             1716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2385.cif
_cod_data_source_block           I
_cod_database_code               2214086
_cod_database_fobs_code          2214086