#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007195.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_2007195 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _publ_section_title ; A Neutral Triphenylphosphine-Substituted closo-Decaborane: 1,6-(PPh~3~)~2~B~10~H~8~ ; loop_ _publ_author_name 'Hai-Jun Yao' 'Chun-Hua Hu' 'Jian-Min Dou' 'Jie Sun' 'Jin-De Wei' 'Zu-En Huang' 'Ruo-Shui Jin' 'Pei-Ju Zheng' _chemical_formula_moiety 'C36 H38 B10 P2' _chemical_formula_sum 'C36 H38 B10 P2' _chemical_formula_iupac 'C36 H38 B10 P2' _chemical_formula_weight 640.70 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.753(2) _cell_length_b 18.955(4) _cell_length_c 10.326(2) _cell_angle_alpha 93.87(2) _cell_angle_beta 117.920(10) _cell_angle_gamma 100.90(2) _cell_volume 1796.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.185 _diffrn_ambient_temperature 293(2) ##Corporation, 1985 & 1992) loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol P1 .25358(16) .60885(8) -.07578(17) .0427(5) Uani d . 1 . . P P2 .75270(16) .87786(8) .17980(17) .0427(5) Uani d . 1 . . P C11 .3090(6) .6009(3) .1151(6) .0448(15) Uani d . 1 . . C C12 .2360(7) .6197(3) .1864(7) .0610(18) Uani d . 1 . . C H12 .1527 .6361 .1340 .073 Uiso calc R 1 . . H C13 .2848(8) .6147(4) .3354(8) .072(2) Uani d . 1 . . C H13 .2344 .6272 .3824 .087 Uiso calc R 1 . . H C14 .4089(9) .5910(4) .4123(8) .079(2) Uani d . 1 . . C H14 .4420 .5874 .5119 .095 Uiso calc R 1 . . H C15 .4842(7) .5726(4) .3441(8) .067(2) Uani d . 1 . . C H15 .5681 .5569 .3973 .081 Uiso calc R 1 . . H C16 .4350(7) .5776(3) .1977(7) .0570(18) Uani d . 1 . . C H16 .4865 .5652 .1518 .068 Uiso calc R 1 . . H C21 .0800(6) .6322(3) -.1525(6) .0446(15) Uani d . 1 . . C C22 .0626(6) .6974(3) -.1981(7) .0581(18) Uani d . 1 . . C H22 .1427 .7328 -.1841 .070 Uiso calc R 1 . . H C23 -.0744(7) .7111(4) -.2652(8) .071(2) Uani d . 1 . . C H23 -.0858 .7551 -.2984 .085 Uiso calc R 1 . . H C24 -.1926(7) .6605(4) -.2829(7) .068(2) Uani d . 1 . . C H24 -.2836 .6704 -.3257 .082 Uiso calc R 1 . . H C25 -.1765(7) .5953(4) -.2375(7) .0656(19) Uani d . 1 . . C H25 -.2569 .5608 -.2495 .079 Uiso calc R 1 . . H C26 -.0414(7) .5802(4) -.1736(7) .0607(18) Uani d . 1 . . C H26 -.0316 .5352 -.1448 .073 Uiso calc R 1 . . H C31 .2108(6) .5177(3) -.1782(7) .0463(15) Uani d . 1 . . C C32 .1868(6) .4553(3) -.1246(7) .0552(17) Uani d . 1 . . C H32 .2029 .4585 -.0275 .066 Uiso calc R 1 . . H C33 .1386(8) .3876(3) -.2147(9) .074(2) Uani d . 1 . . C H33 .1220 .3453 -.1784 .089 Uiso calc R 1 . . H C34 .1155(8) .3832(4) -.3562(9) .075(2) Uani d . 1 . . C H34 .0828 .3377 -.4166 .090 Uiso calc R 1 . . H C35 .1394(7) .4441(4) -.4106(8) .072(2) Uani d . 1 . . C H35 .1231 .4402 -.5078 .086 Uiso calc R 1 . . H C36 .1881(7) .5122(4) -.3218(7) .0609(18) Uani d . 1 . . C H36 .2054 .5541 -.3589 .073 Uiso calc R 1 . . H C41 .7969(6) .9660(3) .1325(6) .0442(15) Uani d . 1 . . C C42 .6853(7) .9897(3) .0261(7) .0635(18) Uani d . 1 . . C H42 .5907 .9607 -.0178 .076 Uiso calc R 1 . . H C43 .7116(9) 1.0565(4) -.0171(8) .082(2) Uani d . 1 . . C H43 .6364 1.0719 -.0911 .099 Uiso calc R 1 . . H C44 .8527(10) 1.0991(4) .0532(9) .080(2) Uani d . 1 . . C H44 .8723 1.1446 .0284 .095 Uiso calc R 1 . . H C45 .9618(8) 1.0759(4) .1566(10) .086(2) Uani d . 1 . . C H45 1.0562 1.1051 .2014 .103 Uiso calc R 1 . . H C46 .9357(7) 1.0092(3) .1975(7) .0645(19) Uani d . 1 . . C H46 1.0123 .9936 .2693 .077 Uiso calc R 1 . . H C51 .9235(6) .8537(3) .2831(6) .0412(15) Uani d . 1 . . C C52 .9827(7) .8510(3) .4346(7) .0550(17) Uani d . 1 . . C H52 .9345 .8622 .4852 .066 Uiso calc R 1 . . H C53 1.1131(7) .8317(4) .5096(7) .0653(19) Uani d . 1 . . C H53 1.1527 .8300 .6107 .078 Uiso calc R 1 . . H C54 1.1838(7) .8152(4) .4351(8) .070(2) Uani d . 1 . . C H54 1.2708 .8017 .4858 .084 Uiso calc R 1 . . H C55 1.1283(7) .8183(4) .2881(8) .0663(19) Uani d . 1 . . C H55 1.1774 .8074 .2384 .080 Uiso calc R 1 . . H C56 .9978(7) .8378(3) .2125(7) .0603(18) Uani d . 1 . . C H56 .9602 .8401 .1119 .072 Uiso calc R 1 . . H C61 .6874(6) .8926(3) .3082(6) .0456(15) Uani d . 1 . . C C62 .7078(7) .9620(4) .3817(8) .068(2) Uani d . 1 . . C H62 .7521 1.0031 .3600 .081 Uiso calc R 1 . . H C63 .6632(8) .9703(4) .4855(8) .080(2) Uani d . 1 . . C H63 .6764 1.0168 .5327 .096 Uiso calc R 1 . . H C64 .5990(8) .9100(5) .5197(8) .085(2) Uani d . 1 . . C H64 .5716 .9157 .5921 .102 Uiso calc R 1 . . H C65 .5755(8) .8416(5) .4473(9) .087(2) Uani d . 1 . . C H65 .5297 .8010 .4686 .104 Uiso calc R 1 . . H C66 .6193(7) .8328(3) .3439(7) .0622(18) Uani d . 1 . . C H66 .6034 .7859 .2962 .075 Uiso calc R 1 . . H B1 .3941(7) .6770(3) -.0931(8) .0444(18) Uani d . 1 . . B B2 .4392(7) .7690(4) -.0496(8) .0444(18) Uani d . 1 . . B B3 .5735(7) .7125(3) .0280(8) .0404(17) Uani d . 1 . . B B4 .5050(8) .6638(4) -.1616(8) .0484(19) Uani d . 1 . . B B5 .3715(8) .7187(4) -.2367(8) .0488(19) Uani d . 1 . . B B6 .6245(7) .8051(3) .0036(7) .0376(17) Uani d . 1 . . B B7 .6723(8) .7325(4) -.0735(8) .0499(19) Uani d . 1 . . B B8 .5308(7) .7366(4) -.2594(8) .0488(19) Uani d . 1 . . B B9 .4874(7) .8094(4) -.1786(8) .0499(19) Uani d . 1 . . B B10 .6601(8) .8120(4) -.1378(8) .053(2) Uani d . 1 . . B H2 .397(4) .797(2) .003(4) .019(12) Uiso d . 1 . . H H3 .630(5) .697(2) .147(5) .047(14) Uiso d . 1 . . H H4 .509(4) .610(2) -.193(5) .034(13) Uiso d . 1 . . H H5 .270(6) .706(3) -.339(6) .072(18) Uiso d . 1 . . H H7 .774(6) .720(3) -.030(5) .061(17) Uiso d . 1 . . H H8 .526(5) .730(2) -.374(5) .040(13) Uiso d . 1 . . H H9 .443(6) .859(3) -.220(6) .077(19) Uiso d . 1 . . H H10 .736(5) .855(2) -.148(5) .035(13) Uiso d . 1 . . H 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 .0389(10) .0386(9) .0454(10) .0041(7) .0189(8) .0046(7) P2 .0333(9) .0427(10) .0464(10) .0038(7) .0170(8) .0077(8) C11 .047(4) .040(4) .040(4) .000(3) .020(3) .001(3) C12 .063(5) .059(4) .049(4) .005(3) .024(4) -.006(3) C13 .080(6) .086(6) .044(5) .008(5) .033(4) -.008(4) C14 .086(6) .072(5) .046(5) -.003(5) .015(5) .001(4) C15 .051(4) .074(5) .051(5) -.004(4) .012(4) .009(4) C16 .050(4) .064(5) .046(4) .005(3) .019(3) .007(3) C21 .035(4) .053(4) .043(4) .005(3) .019(3) .002(3) C22 .035(4) .046(4) .081(5) .009(3) .019(3) .008(3) C23 .050(5) .062(5) .091(6) .020(4) .026(4) .002(4) C24 .038(4) .090(6) .066(5) .011(4) .022(4) -.015(4) C25 .048(5) .068(5) .078(5) .000(4) .036(4) -.002(4) C26 .050(4) .063(4) .068(5) .010(4) .030(4) .005(4) C31 .041(4) .041(4) .048(4) .009(3) .016(3) .005(3) C32 .061(4) .050(4) .049(4) .010(3) .024(4) .013(3) C33 .088(6) .036(4) .090(6) .015(4) .035(5) .020(4) C34 .082(6) .050(5) .080(6) .022(4) .029(5) -.005(4) C35 .081(5) .071(5) .053(4) .018(4) .027(4) -.006(4) C36 .074(5) .056(5) .054(5) .014(4) .033(4) .009(4) C41 .045(4) .041(4) .053(4) .010(3) .029(3) .013(3) C42 .055(4) .046(4) .076(5) .006(3) .023(4) .011(4) C43 .088(6) .054(5) .087(6) .022(4) .026(5) .025(4) C44 .101(7) .050(5) .098(6) .011(5) .059(6) .020(5) C45 .069(6) .051(5) .136(7) -.003(4) .055(6) .028(5) C46 .047(4) .056(4) .080(5) -.001(3) .028(4) .018(4) C51 .029(3) .043(4) .043(4) .000(3) .014(3) .005(3) C52 .046(4) .062(4) .053(4) .008(3) .024(4) .014(3) C53 .045(4) .086(5) .048(4) .017(4) .008(4) .023(4) C54 .043(4) .076(5) .076(6) .011(4) .019(4) .022(4) C55 .041(4) .094(6) .059(5) .019(4) .019(4) .014(4) C56 .044(4) .081(5) .053(4) .016(4) .020(4) .020(4) C61 .035(4) .047(4) .045(4) .006(3) .013(3) .009(3) C62 .068(5) .053(5) .083(5) .003(4) .042(4) .001(4) C63 .096(6) .074(6) .078(5) .015(5) .055(5) -.015(4) C64 .085(6) .122(8) .072(6) .034(6) .054(5) .026(6) C65 .112(7) .079(6) .092(6) .015(5) .071(6) .016(5) C66 .068(5) .058(5) .065(5) .010(4) .037(4) .013(4) B1 .040(4) .030(4) .056(5) .007(3) .018(4) .010(3) B2 .043(4) .035(4) .055(5) .013(3) .024(4) .005(3) B3 .036(4) .036(4) .047(4) .010(3) .019(3) .009(3) B4 .050(5) .047(5) .047(4) .009(4) .024(4) .003(4) B5 .040(5) .050(5) .047(5) .010(4) .013(4) .010(4) B6 .044(4) .034(4) .034(4) .006(3) .019(3) .010(3) B7 .040(5) .055(5) .053(5) .009(4) .022(4) .011(4) B8 .042(4) .061(5) .045(5) .013(4) .022(4) .012(4) B9 .037(4) .046(5) .052(5) .005(3) .013(4) .011(4) B10 .042(4) .055(5) .053(5) .001(4) .019(4) .012(4) 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 C11 . 1.800(6) ? P1 C21 . 1.811(6) ? P1 C31 . 1.820(6) ? P1 B1 . 1.879(6) ? P2 C61 . 1.796(6) ? P2 C51 . 1.808(6) ? P2 C41 . 1.811(6) ? P2 B6 . 1.925(6) ? C11 C12 . 1.377(8) ? C11 C16 . 1.398(8) ? C12 C13 . 1.391(8) ? C12 H12 . .9300 ? C13 C14 . 1.376(9) ? C13 H13 . .9300 ? C14 C15 . 1.372(9) ? C14 H14 . .9300 ? C15 C16 . 1.366(8) ? C15 H15 . .9300 ? C16 H16 . .9300 ? C21 C22 . 1.368(7) ? C21 C26 . 1.393(8) ? C22 C23 . 1.389(8) ? C22 H22 . .9300 ? C23 C24 . 1.366(8) ? C23 H23 . .9300 ? C24 C25 . 1.363(8) ? C24 H24 . .9300 ? C25 C26 . 1.384(8) ? C25 H25 . .9300 ? C26 H26 . .9300 ? C31 C32 . 1.370(7) ? C31 C36 . 1.378(8) ? C32 C33 . 1.385(8) ? C32 H32 . .9300 ? C33 C34 . 1.356(9) ? C33 H33 . .9300 ? C34 C35 . 1.349(9) ? C34 H34 . .9300 ? C35 C36 . 1.385(8) ? C35 H35 . .9300 ? C36 H36 . .9300 ? C41 C46 . 1.369(8) ? C41 C42 . 1.373(8) ? C42 C43 . 1.393(8) ? C42 H42 . .9300 ? C43 C44 . 1.381(9) ? C43 H43 . .9300 ? C44 C45 . 1.340(9) ? C44 H44 . .9300 ? C45 C46 . 1.381(8) ? C45 H45 . .9300 ? C46 H46 . .9300 ? C51 C56 . 1.366(8) ? C51 C52 . 1.395(7) ? C52 C53 . 1.384(8) ? C52 H52 . .9300 ? C53 C54 . 1.369(9) ? C53 H53 . .9300 ? C54 C55 . 1.357(8) ? C54 H54 . .9300 ? C55 C56 . 1.387(8) ? C55 H55 . .9300 ? C56 H56 . .9300 ? C61 C66 . 1.397(8) ? C61 C62 . 1.399(8) ? C62 C63 . 1.375(9) ? C62 H62 . .9300 ? C63 C64 . 1.376(9) ? C63 H63 . .9300 ? C64 C65 . 1.368(10) ? C64 H64 . .9300 ? C65 C66 . 1.365(9) ? C65 H65 . .9300 ? C66 H66 . .9300 ? B1 B5 . 1.666(10) ? B1 B2 . 1.686(9) ? B1 B4 . 1.692(10) ? B1 B3 . 1.695(9) ? B2 B6 . 1.775(9) ? B2 B9 . 1.807(10) ? B2 B5 . 1.828(10) ? B2 B3 . 1.868(9) ? B2 H2 . 1.03(4) ? B3 B6 . 1.810(8) ? B3 B7 . 1.821(10) ? B3 B4 . 1.838(10) ? B3 H3 . 1.18(5) ? B4 B7 . 1.784(10) ? B4 B8 . 1.819(10) ? B4 B5 . 1.838(10) ? B4 H4 . 1.07(4) ? B5 B9 . 1.795(10) ? B5 B8 . 1.809(10) ? B5 H5 . 1.08(5) ? B6 B10 . 1.680(9) ? B6 B9 . 1.785(9) ? B6 B7 . 1.814(10) ? B7 B10 . 1.690(10) ? B7 B8 . 1.827(10) ? B7 H7 . 1.06(5) ? B8 B10 . 1.710(10) ? B8 B9 . 1.808(10) ? B8 H8 . 1.16(4) ? B9 B10 . 1.690(10) ? B9 H9 . 1.15(6) ? B10 H10 . 1.08(4) ? _cod_database_code 2007195