#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/40/2214086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214086
loop_
_publ_author_name
'Steffen Blaurock'
'Scholz, Mario'
'Roesky, Herbert W.'
'Edelmann, Frank T.'
_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       ω/θ
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0313P)²+0.211P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            bt2385.cif
_cod_data_source_block           I
_cod_database_code               2214086
_cod_database_fobs_code          2214086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
S S 0.17482(7) 0.29180(6) 0.38517(5) 0.01912(12) Uani d . 1
P P 0.17739(8) 0.05458(6) 0.18258(6) 0.02318(13) Uani d . 1
Cl Cl1 0.30371(9) 0.23989(8) -0.03857(6) 0.03325(14) Uani d . 1
Cl Cl2 -0.17262(8) 0.16726(8) 0.16807(6) 0.03424(14) Uani d . 1
O O -0.0580(2) 0.3199(2) 0.46329(18) 0.0316(3) Uani d . 1
N N 0.2501(3) 0.1195(2) 0.32344(18) 0.0223(3) Uani d . 1
C C1 0.2263(4) 0.4939(3) 0.2292(2) 0.0315(4) Uani d . 1
H H1A 0.1222 0.5191 0.1471 0.038 Uiso calc R 1
H H1B 0.3859 0.4774 0.1783 0.038 Uiso calc R 1
H H1C 0.1996 0.5980 0.2751 0.038 Uiso calc R 1
C C2 0.3699(4) 0.2653(3) 0.5220(2) 0.0295(4) Uani d . 1
H H2A 0.3353 0.3710 0.5663 0.035 Uiso calc R 1
H H2B 0.5267 0.2588 0.4651 0.035 Uiso calc R 1
H H2C 0.3568 0.1512 0.6112 0.035 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S 0.0170(2) 0.0212(2) 0.0189(2) -0.00231(15) -0.00131(15) -0.00641(15)
P 0.0234(2) 0.0232(2) 0.0244(2) -0.00273(17) -0.00211(18) -0.01004(18)
Cl1 0.0312(3) 0.0456(3) 0.0228(2) -0.0105(2) 0.00312(18) -0.01045(19)
Cl2 0.0200(2) 0.0500(3) 0.0353(3) -0.0084(2) -0.00360(18) -0.0140(2)
O 0.0198(7) 0.0409(8) 0.0393(8) -0.0066(6) 0.0059(6) -0.0231(7)
N 0.0220(7) 0.0218(7) 0.0231(7) -0.0001(6) -0.0048(6) -0.0071(6)
C1 0.0455(12) 0.0204(8) 0.0248(9) -0.0049(8) -0.0012(8) -0.0030(7)
C2 0.0310(10) 0.0333(10) 0.0277(9) -0.0026(8) -0.0120(8) -0.0109(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O S N 117.23(9)
O S C2 110.04(10)
N S C2 104.12(9)
O S C1 109.06(10)
N S C1 111.17(10)
C2 S C1 104.38(11)
N P Cl2 105.63(7)
N P Cl1 104.32(7)
Cl2 P Cl1 95.84(4)
S N P 134.40(10)
S C1 H1A 109.5
S C1 H1B 109.5
H1A C1 H1B 109.5
S C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
S C2 H2A 109.5
S C2 H2B 109.5
H2A C2 H2B 109.5
S C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O 1.4438(14)
S N 1.5442(16)
S C2 1.753(2)
S C1 1.757(2)
P N 1.6177(16)
P Cl2 2.1087(10)
P Cl1 2.1247(11)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O S N P 66.44(17)
C2 S N P -171.78(14)
C1 S N P -59.94(17)
Cl2 P N S -31.77(15)
Cl1 P N S 68.62(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655262
2 PubChem 14340785
