data_2012644
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o247
_journal_page_last  o250
_publ_section_title
;
Triorganophosphine-dithiomonometaphosphoryl halides
;
loop_
_publ_author_name
  'Rabis, Annegrit'
  'Ziemer, Burkhard'
  'Wulff-Molder, Dirk'
  'Meisel, Manfred'
  'Beck, Sebastian'
_chemical_formula_moiety  'C14 H15 Cl P2 S2'
_chemical_formula_sum  'C14 H15 Cl P2 S2'
_chemical_formula_weight  344.77
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z-1/2'
_cell_length_a  13.2040(10)
_cell_length_b  9.6940(10)
_cell_length_c  13.6550(10)
_cell_angle_alpha  90
_cell_angle_beta  117.110(10)
_cell_angle_gamma  90
_cell_volume  1555.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  190(2)
_exptl_crystal_density_diffrn  1.472
_diffrn_ambient_temperature  190(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  P1 0.57851(2) 0.33775(3) 0.80861(2) 0.01820(9) Uani d . 1 . P
  C11 0.59187(11) 0.24627(14) 0.69960(11) 0.0253(3) Uani d . 1 . C
  H11A 0.59616 0.14616 0.71535 0.030 Uiso calc R 1 . H
  H11B 0.52231 0.26257 0.62973 0.030 Uiso calc R 1 . H
  C21 0.69530(12) 0.2873(2) 0.68391(12) 0.0311(3) Uani d . 1 . C
  H21A 0.69630 0.2333 0.62367 0.037 Uiso calc R 1 . H
  H21B 0.76496 0.2691 0.75189 0.037 Uiso calc R 1 . H
  H21C 0.69098 0.3858 0.66612 0.037 Uiso calc R 1 . H
  C12 0.55253(10) 0.51783(13) 0.77587(10) 0.0198(2) Uani d . 1 . C
  C22 0.52019(10) 0.56438(14) 0.66855(10) 0.0241(2) Uani d . 1 . C
  H22 0.51341 0.50105 0.61279 0.029 Uiso calc R 1 . H
  C32 0.49810(12) 0.7036(2) 0.64411(12) 0.0291(3) Uani d . 1 . C
  H32 0.47656 0.7356 0.57152 0.035 Uiso calc R 1 . H
  C42 0.50735(12) 0.79576(14) 0.72500(13) 0.0293(3) Uani d . 1 . C
  H42 0.49124 0.89068 0.70756 0.035 Uiso calc R 1 . H
  C52 0.54016(12) 0.75017(15) 0.83193(12) 0.0294(3) Uani d . 1 . C
  H52 0.54697 0.81406 0.88735 0.035 Uiso calc R 1 . H
  C62 0.56288(11) 0.61172(14) 0.85752(11) 0.0256(3) Uani d . 1 . C
  H62 0.58547 0.58063 0.93053 0.031 Uiso calc R 1 . H
  C13 0.46268(10) 0.26518(13) 0.82703(10) 0.0215(2) Uani d . 1 . C
  C23 0.46365(12) 0.12464(14) 0.85078(12) 0.0281(3) Uani d . 1 . C
  H23 0.52279 0.06686 0.85303 0.034 Uiso calc R 1 . H
  C33 0.37785(12) 0.0700(2) 0.87103(12) 0.0315(3) Uani d . 1 . C
  H33 0.37799 -0.0255 0.88671 0.038 Uiso calc R 1 . H
  C43 0.29182(12) 0.1546(2) 0.86842(12) 0.0303(3) Uani d . 1 . C
  H43 0.23350 0.1169 0.88278 0.036 Uiso calc R 1 . H
  C53 0.29073(11) 0.2935(2) 0.84498(12) 0.0296(3) Uani d . 1 . C
  H53 0.23177 0.3510 0.84350 0.036 Uiso calc R 1 . H
  C63 0.37566(11) 0.34947(14) 0.82356(11) 0.0251(3) Uani d . 1 . C
  H63 0.37431 0.44472 0.80664 0.030 Uiso calc R 1 . H
  P2 0.74202(3) 0.30647(4) 0.96374(3) 0.02250(9) Uani d . 1 . P
  Cl2 0.67714(3) 0.34038(4) 1.07421(3) 0.03474(10) Uani d . 1 . Cl
  S12 0.84799(3) 0.45134(4) 0.97461(3) 0.03541(11) Uani d . 1 . S
  S22 0.77716(3) 0.11146(4) 0.96454(3) 0.03167(10) Uani d . 1 . S
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
  P1 0.01792(15) 0.0192(2) 0.0192(2) 0.00010(10) 0.00992(12) -0.00047(11)
  C11 0.0277(6) 0.0260(6) 0.0250(6) -0.0018(5) 0.0144(5) -0.0059(5)
  C21 0.0299(6) 0.0394(8) 0.0309(7) 0.0020(6) 0.0198(6) -0.0027(6)
  C12 0.0182(5) 0.0210(5) 0.0212(5) -0.0002(4) 0.0097(4) 0.0006(4)
  C22 0.0225(6) 0.0283(6) 0.0206(6) -0.0005(5) 0.0092(5) 0.0012(5)
  C32 0.0280(6) 0.0325(7) 0.0256(6) 0.0015(5) 0.0112(5) 0.0079(5)
  C42 0.0274(6) 0.0233(6) 0.0366(7) 0.0026(5) 0.0141(5) 0.0063(5)
  C52 0.0348(7) 0.0238(6) 0.0312(7) 0.0024(5) 0.0165(6) -0.0018(5)
  C62 0.0307(6) 0.0247(6) 0.0233(6) 0.0029(5) 0.0140(5) 0.0010(5)
  C13 0.0206(5) 0.0231(6) 0.0225(6) -0.0022(4) 0.0115(4) -0.0007(5)
  C23 0.0262(6) 0.0234(6) 0.0361(7) -0.0004(5) 0.0154(5) 0.0009(5)
  C33 0.0317(7) 0.0273(7) 0.0352(7) -0.0058(5) 0.0150(6) 0.0043(6)
  C43 0.0271(6) 0.0395(8) 0.0282(7) -0.0086(6) 0.0161(5) -0.0011(6)
  C53 0.0246(6) 0.0355(7) 0.0336(7) -0.0008(5) 0.0175(5) -0.0028(6)
  C63 0.0230(6) 0.0251(6) 0.0301(6) 0.0004(5) 0.0145(5) -0.0006(5)
  P2 0.0219(2) 0.0232(2) 0.0205(2) 0.00246(11) 0.00795(12) 0.00144(11)
  Cl2 0.0459(2) 0.0393(2) 0.0236(2) 0.00746(15) 0.01980(15) 0.00098(13)
  S12 0.0257(2) 0.0314(2) 0.0414(2) -0.00534(13) 0.00848(15) 0.00362(15)
  S22 0.0319(2) 0.0238(2) 0.0395(2) 0.00751(12) 0.01640(15) 0.00435(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 C12 . 1.7958(13) y
  P1 C13 . 1.8023(12) y
  P1 C11 . 1.8090(13) y
  P1 P2 . 2.2522(5) y
  C11 C21 . 1.528(2) ?
  C12 C62 . 1.397(2) ?
  C12 C22 . 1.401(2) ?
  C22 C32 . 1.389(2) ?
  C32 C42 . 1.382(2) ?
  C42 C52 . 1.392(2) ?
  C52 C62 . 1.385(2) ?
  C13 C63 . 1.393(2) ?
  C13 C23 . 1.399(2) ?
  C23 C33 . 1.388(2) ?
  C33 C43 . 1.388(2) ?
  C43 C53 . 1.383(2) ?
  C53 C63 . 1.392(2) ?
  P2 S12 . 1.9399(5) y
  P2 S22 . 1.9454(5) y
  P2 Cl2 . 2.0724(5) y
  C11 H11A . 0.990 ?
  C11 H11B . 0.990 ?
  C21 H21A . 0.980 ?
  C21 H21B . 0.980 ?
  C21 H21C . 0.980 ?
  C22 H22 . 0.950 ?
  C23 H23 . 0.950 ?
  C32 H32 . 0.950 ?
  C33 H33 . 0.950 ?
  C42 H42 . 0.950 ?
  C43 H43 . 0.950 ?
  C52 H52 . 0.950 ?
  C53 H53 . 0.950 ?
  C62 H62 . 0.950 ?
  C63 H63 . 0.950 ?