#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006900.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006900
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  121
_journal_page_last  123
_publ_section_title
;
9-(Triphenylphosphine)-arachno-6-thiadecaborane(11) Trichloromethane(1/1)
;
loop_
_publ_author_name
  'Cooke, Paul A.'
  'Holub, Josef'
  'Kennedy, John D.'
  "\(St\'ibr, Bohumil"
  'Thornton-Pett, Mark'
_chemical_formula_moiety  'C18 H26 B9 P S, C H Cl3'
_chemical_formula_sum  'C19 H27 B9 Cl3 P S'
_chemical_formula_weight  522.08
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.1590(12)
_cell_length_b  25.112(2)
_cell_length_c  9.6630(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.641(9)
_cell_angle_gamma  90.00
_cell_volume  2707.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.281
_diffrn_ambient_temperature  200(2)
_refine_ls_R_factor_obs  .0547
_refine_ls_wR_factor_obs  .1291
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  .07056(7)  .35491(3)  .21976(9)  .0352(2) Uani d D 1 . P
  C111  .1681(3)  .29853(12)  .1909(3)  .0377(7) Uani d D 1 . C
  C112  .1450(3)  .24978(14)  .2487(5)  .0662(12) Uani d D 1 . C
  H112  .0756(3)  .24497(14)  .3034(5)  .079 Uiso calc R 1 . H
  C113  .2226(4)  .20754(15)  .2279(6)  .0780(15) Uani d D 1 . C
  H113  .2058(4)  .17392(15)  .2684(6)  .094 Uiso calc R 1 . H
  C114  .3223(3)  .21365(15)  .1500(4)  .0596(10) Uani d D 1 . C
  H114  .3747(3)  .18442(15)  .1355(4)  .072 Uiso calc R 1 . H
  C115  .3466(4)  .2620(2)  .0929(5)  .0688(12) Uani d D 1 . C
  H115  .4168(4)  .2666(2)  .0395(5)  .083 Uiso calc R 1 . H
  C116  .2697(3)  .3044(2)  .1124(5)  .0667(12) Uani d D 1 . C
  H116  .2869(3)  .3378(2)  .0713(5)  .080 Uiso calc R 1 . H
  C121  .0602(3)  .38724(12)  .0524(3)  .0364(7) Uani d D 1 . C
  C122  .1371(4)  .4282(2)  .0153(4)  .0600(10) Uani d D 1 . C
  H122  .1919(4)  .4423(2)  .0816(4)  .072 Uiso calc R 1 . H
  C123  .1341(4)  .4485(2)  -.1185(4)  .0702(12) Uani d D 1 . C
  H123  .1868(4)  .4765(2)  -.1432(4)  .084 Uiso calc R 1 . H
  C124  .0561(4)  .4284(2)  -.2142(4)  .0590(10) Uani d D 1 . C
  H124  .0546(4)  .4423(2)  -.3057(4)  .071 Uiso calc R 1 . H
  C125  -.0199(3)  .3883(2)  -.1787(4)  .0587(10) Uani d D 1 . C
  H125  -.0743(3)  .3744(2)  -.2458(4)  .070 Uiso calc R 1 . H
  C126  -.0187(3)  .36767(15)  -.0464(4)  .0510(9) Uani d D 1 . C
  H126  -.0725(3)  .33983(15)  -.0230(4)  .061 Uiso calc R 1 . H
  C131  .1516(3)  .40027(12)  .3324(3)  .0395(7) Uani d D 1 . C
  C132  .1057(3)  .45098(13)  .3541(4)  .0478(9) Uani d D 1 . C
  H132  .0327(3)  .46131(13)  .3103(4)  .057 Uiso calc R 1 . H
  C133  .1662(3)  .48651(14)  .4394(4)  .0519(9) Uani d D 1 . C
  H133  .1353(3)  .52134(14)  .4530(4)  .062 Uiso calc R 1 . H
  C134  .2706(3)  .47147(14)  .5041(4)  .0563(10) Uani d D 1 . C
  H134  .3117(3)  .49584(14)  .5630(4)  .068 Uiso calc R 1 . H
  C135  .3162(4)  .42118(15)  .4842(5)  .0679(12) Uani d D 1 . C
  H135  .3886(4)  .41093(15)  .5296(5)  .081 Uiso calc R 1 . H
  C136  .2573(3)  .38544(14)  .3982(4)  .0545(10) Uani d D 1 . C
  H136  .2893(3)  .35082(14)  .3843(4)  .065 Uiso calc R 1 . H
  B1  -.2268(4)  .3180(2)  .5379(5)  .0520(11) Uani d . 1 . B
  H1  -.217(3)  .3151(13)  .650(4)  .049(9) Uiso d . 1 . H
  B2  -.3699(4)  .3177(2)  .4641(5)  .0577(12) Uani d . 1 . B
  H2  -.450(3)  .3177(14)  .528(4)  .061(11) Uiso d . 1 . H
  B3  -.2850(4)  .3756(2)  .4505(5)  .0591(12) Uani d . 1 . B
  H3  -.312(3)  .4096(15)  .514(4)  .067(11) Uiso d . 1 . H
  B4  -.1314(4)  .3585(2)  .4372(4)  .0460(9) Uani d . 1 . B
  H4  -.066(3)  .3817(15)  .487(4)  .059(10) Uiso d . 1 . H
  B5  -.2617(4)  .2610(2)  .4380(5)  .0490(10) Uani d . 1 . B
  H5  -.278(3)  .2224(14)  .481(4)  .053(10) Uiso d . 1 . H
  H510  -.160(3)  .2556(14)  .369(4)  .060(11) Uiso d . 1 . H
  S6  -.37381(8)  .27872(4)  .29404(11)  .0601(3) Uani d . 1 . S
  B7  -.3578(4)  .3553(2)  .2964(6)  .0639(13) Uani d . 1 . B
  H7  -.433(4)  .3758(16)  .260(4)  .070(12) Uiso d . 1 . H
  H78  -.265(3)  .3619(15)  .208(4)  .065(11) Uiso d . 1 . H
  B8  -.2058(4)  .3852(2)  .2934(5)  .0503(10) Uani d . 1 . B
  H8  -.193(3)  .4254(14)  .258(4)  .051(10) Uiso d . 1 . H
  B9  -.0871(3)  .33337(15)  .2803(4)  .0374(8) Uani d . 1 . B
  H9  -.121(3)  .3073(12)  .195(3)  .037(8) Uiso d . 1 . H
  B10  -.1099(4)  .2899(2)  .4372(5)  .0468(9) Uani d . 1 . B
  H10  -.038(3)  .2724(15)  .493(4)  .061(11) Uiso d . 1 . H
  C1S  .4182(7)  .5691(4)  .1830(9)  .106(2) Uani d PDU  .80 1 C
  H1S  .3850(7)  .5823(4)  .2724(9)  .127 Uiso calc PR  .80 1 H
  Cl1S  .2993(2)  .56344(11)  .0708(3)  .1256(8) Uani d PDU  .80 1 Cl
  Cl2S  .4814(3)  .5090(2)  .2173(4)  .1527(14) Uani d PDU  .80 1 Cl
  Cl3S  .5200(4)  .6149(2)  .1320(4)  .1680(14) Uani d PDU  .80 1 Cl
  C2S  .442(4)  .5596(18)  .074(4)  .264(18) Uani d PDU  .20 2 C
  H2S  .431(4)  .5501(18)  -.026(4)  .316 Uiso calc PR  .20 2 H
  Cl4S  .581(2)  .5733(9)  .125(3)  .255(10) Uani d PDU  .20 2 Cl
  Cl5S  .382(3)  .6196(12)  .124(3)  .370(18) Uani d PDU  .20 2 Cl
  Cl6S  .402(3)  .5137(12)  .186(3)  .342(18) Uani d PDU  .20 2 Cl
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  .0323(4)  .0313(4)  .0419(5)  -.0007(3)  -.0006(3)  .0012(4)
  C111  .032(2)  .035(2)  .046(2)  .0003(13)  -.0037(13)  .0009(14)
  C112  .052(2)  .044(2)  .103(3)  .009(2)  .026(2)  .013(2)
  C113  .065(3)  .038(2)  .131(4)  .015(2)  .034(3)  .019(2)
  C114  .047(2)  .046(2)  .086(3)  .013(2)  .007(2)  -.007(2)
  C115  .052(2)  .063(3)  .092(3)  .017(2)  .025(2)  .010(2)
  C116  .057(2)  .051(2)  .092(3)  .014(2)  .025(2)  .019(2)
  C121  .037(2)  .034(2)  .039(2)  .0025(13)  .0057(13)  .0050(14)
  C122  .062(2)  .060(2)  .058(2)  -.022(2)  -.009(2)  .014(2)
  C123  .082(3)  .064(3)  .065(3)  -.024(2)  -.008(2)  .021(2)
  C124  .066(2)  .063(2)  .049(2)  .006(2)  -.001(2)  .019(2)
  C125  .059(2)  .073(3)  .044(2)  -.009(2)  -.008(2)  .001(2)
  C126  .054(2)  .056(2)  .043(2)  -.015(2)  -.004(2)  -.001(2)
  C131  .039(2)  .034(2)  .045(2)  -.0049(13)  -.0019(14)  .0030(14)
  C132  .040(2)  .038(2)  .065(2)  .0020(14)  -.003(2)  -.004(2)
  C133  .052(2)  .038(2)  .065(2)  -.003(2)  -.001(2)  -.007(2)
  C134  .067(2)  .044(2)  .058(2)  -.013(2)  -.013(2)  -.004(2)
  C135  .076(3)  .047(2)  .080(3)  .002(2)  -.036(2)  -.002(2)
  C136  .061(2)  .039(2)  .063(2)  .005(2)  -.022(2)  -.002(2)
  B1  .063(3)  .052(2)  .041(2)  -.018(2)  .012(2)  -.005(2)
  B2  .050(2)  .051(3)  .072(3)  -.008(2)  .022(2)  -.009(2)
  B3  .057(3)  .042(2)  .079(3)  -.006(2)  .033(2)  -.009(2)
  B4  .049(2)  .045(2)  .044(2)  -.015(2)  .008(2)  -.006(2)
  B5  .051(2)  .041(2)  .055(3)  -.009(2)  .008(2)  .000(2)
  S6  .0452(5)  .0689(6)  .0661(6)  -.0133(4)  .0003(4)  -.0085(5)
  B7  .038(2)  .065(3)  .089(4)  .012(2)  .013(2)  .015(3)
  B8  .042(2)  .041(2)  .068(3)  .003(2)  .015(2)  .010(2)
  B9  .036(2)  .036(2)  .041(2)  .0001(15)  .001(2)  -.002(2)
  B10  .045(2)  .045(2)  .050(2)  -.007(2)  -.002(2)  .008(2)
  C1S  .086(5)  .134(7)  .098(6)  -.007(5)  .000(4)  .002(5)
  Cl1S  .0749(11)  .136(2)  .165(2)  -.0017(12)  -.0341(12)  .011(2)
  Cl2S  .142(3)  .181(3)  .135(2)  .030(2)  -.035(2)  .042(2)
  Cl3S  .168(3)  .172(3)  .164(3)  -.096(3)  -.003(2)  -.023(3)
  C2S  .30(4)  .36(4)  .14(3)  -.21(4)  .18(3)  -.15(3)
  Cl4S  .28(2)  .218(19)  .27(2)  -.077(18)  .013(18)  -.015(19)
  Cl5S  .45(5)  .31(3)  .35(3)  .23(3)  .15(3)  .07(3)
  Cl6S  .42(4)  .34(3)  .27(3)  -.26(3)  .14(3)  .02(2)
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 C111 . 1.809(3) ?
  P1 C121 . 1.812(3) ?
  P1 C131 . 1.811(3) ?
  P1 B9 . 1.938(4) ?
  C111 C112 . 1.371(5) ?
  C111 C116 . 1.379(5) ?
  C112 C113 . 1.385(5) ?
  C112 H112 .  .95 ?
  C113 C114 . 1.360(5) ?
  C113 H113 .  .95 ?
  C114 C115 . 1.362(5) ?
  C114 H114 .  .95 ?
  C115 C116 . 1.381(5) ?
  C115 H115 .  .95 ?
  C116 H116 .  .95 ?
  C121 C126 . 1.382(4) ?
  C121 C122 . 1.388(4) ?
  C122 C123 . 1.390(5) ?
  C122 H122 .  .95 ?
  C123 C124 . 1.360(5) ?
  C123 H123 .  .95 ?
  C124 C125 . 1.363(5) ?
  C124 H124 .  .95 ?
  C125 C126 . 1.380(5) ?
  C125 H125 .  .95 ?
  C126 H126 .  .95 ?
  C131 C136 . 1.384(4) ?
  C131 C132 . 1.389(4) ?
  C132 C133 . 1.385(5) ?
  C132 H132 .  .95 ?
  C133 C134 . 1.369(5) ?
  C133 H133 .  .95 ?
  C134 C135 . 1.376(5) ?
  C134 H134 .  .95 ?
  C135 C136 . 1.384(5) ?
  C135 H135 .  .95 ?
  C136 H136 .  .95 ?
  B1 B2 . 1.742(7) y
  B1 B5 . 1.769(6) y
  B1 B4 . 1.771(6) y
  B1 B10 . 1.783(6) y
  B1 B3 . 1.792(7) y
  B1 H1 . 1.09(3) ?
  B2 B3 . 1.741(6) y
  B2 B7 . 1.882(7) y
  B2 B5 . 1.886(6) y
  B2 H2 . 1.09(4) ?
  B3 B7 . 1.764(8) y
  B3 B4 . 1.773(6) y
  B3 B8 . 1.781(6) y
  B3 H3 . 1.10(4) ?
  B4 B9 . 1.719(5) ?
  B4 B10 . 1.740(6) y
  B4 B8 . 1.744(6) y
  B4 H4 . 1.05(4) ?
  B5 B10 . 1.843(6) y
  B5 H5 . 1.07(3) ?
  B5 H510 . 1.33(4) y
  S6 B2 . 1.913(5) y
  S6 B5 . 1.913(5) y
  S6 B7 . 1.932(5) y
  B7 B8 . 1.856(6) y
  B7 H7 . 1.04(4) ?
  B7 H78 . 1.36(4) y
  B8 B9 . 1.861(5) ?
  B8 H8 . 1.08(3) ?
  B8 H78 . 1.21(4) y
  B9 B10 . 1.888(5) ?
  B9 H9 . 1.12(3) ?
  B10 H10 . 1.06(4) ?
  B10 H510 . 1.21(4) y
  C1S Cl3S . 1.693(9) ?
  C1S Cl2S . 1.698(10) ?
  C1S Cl1S . 1.710(8) ?
  C1S H1S . 1.00 ?
  C2S Cl6S . 1.64(4) ?
  C2S Cl4S . 1.66(5) ?
  C2S Cl5S . 1.72(4) ?
  C2S H2S . 1.00 ?