#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006174.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_2006174
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 695
_journal_page_last 697
_publ_section_title
;
An ortho-Cycloboronation of a Thiobenzoate Cluster:
[(PPh~3~)(PhCOS)~2~NiB~10~H~10~].0.5C~6~H~14~
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
 'Chun-Hua Hu'
 'Jian-Min Dou'
 'Hai-Jun Yao'
 'Wen Li'
 'Ruo-Shui Jin'
 'Pei-Ju Zheng'
_chemical_formula_sum 'C33 H35 B10 Ni O2 P S2, 0.5(C6 H14)'
_chemical_formula_weight 756.59
_symmetry_cell_setting monoclinic
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 11.043(5)
_cell_length_b 15.524(3)
_cell_length_c 23.016(3)
_cell_angle_alpha 90.00(2)
_cell_angle_beta 91.28(2)
_cell_angle_gamma 90.00(3)
_cell_volume 3945(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 294(2)
_exptl_crystal_density_diffrn 1.274
_diffrn_ambient_temperature 294(2)
_refine_ls_R_factor_obs  .0428
_refine_ls_wR_factor_obs  .1253
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
 Ni7  .39682(4)  .11447(3)  .69566(2)  .0323(2) Uani d . 1 . Ni
 S2  .25410(8)  .04458(6)  .75051(4)  .0430(2) Uani d . 1 . S
 S1  .49789(8)  .14625(6)  .78009(4)  .0420(2) Uani d . 1 . S
 P1  .52588(8)  .00191(6)  .67077(4)  .0356(2) Uani d . 1 . P
 B1  .2683(4)  .2918(3)  .6412(2)  .0411(10) Uani d . 1 . B
 H1  .2106(4)  .3470(3)  .6521(2)  .049 Uiso calc R 1 . H
 B3  .2463(4)  .1882(3)  .6709(2)  .0361(9) Uani d . 1 . B
 B2  .3762(4)  .2482(3)  .6902(2)  .0349(8) Uani d . 1 . B
 B6  .4258(4)  .3051(3)  .6294(2)  .0422(10) Uani d . 1 . B
 H6  .4682(4)  .3691(3)  .6330(2)  .051 Uiso calc R 1 . H
 B5  .3267(4)  .2750(3)  .5707(2)  .0470(11) Uani d . 1 . B
 H5  .3062(4)  .3199(3)  .5349(2)  .056 Uiso calc R 1 . H
 B4  .2133(4)  .2049(3)  .5965(2)  .0445(10) Uani d . 1 . B
 H4  .1199(4)  .2047(3)  .5788(2)  .053 Uiso calc R 1 . H
 B11  .5063(4)  .2141(3)  .6533(2)  .0390(9) Uani d . 1 . B
 H11  .594(4) .219(3) .6718(16)  .043(10) Uiso d . 1 . H
 B10  .4732(4)  .2315(3)  .5755(2)  .0455(10) Uani d . 1 . B
 H10  .543(4) .243(3) .5460(17)  .049(11) Uiso d . 1 . H
 H101  .513(4) .173(3) .6075(17)  .047(11) Uiso d . 1 . H
 B9  .3335(4)  .1648(3)  .5545(2)  .0455(10) Uani d . 1 . B
 H9  .317(4) .142(3) .5104(19)  .056(12) Uiso d . 1 . H
 B8  .2806(4)  .1066(3)  .6187(2)  .0415(10) Uani d . 1 . B
 H8  .241(4) .050(3) .6162(19)  .061(13) Uiso d . 1 . H
 H89  .372(4) .102(3) .5834(18)  .051(11) Uiso d . 1 . H
 O2  .1425(2)  .1781(2)  .70868(11)  .0423(6) Uani d . 1 . O
 O1  .3990(2)  .2904(2)  .74733(10)  .0402(6) Uani d . 1 . O
 C2  .1393(3)  .1153(2)  .7450(2)  .0404(8) Uani d . 1 . C
 C1  .4605(3)  .2495(2)  .7869(2)  .0387(8) Uani d . 1 . C
 C21  .0299(3)  .1098(2)  .7793(2)  .0429(9) Uani d . 1 . C
 C22  -.0618(3)  .1705(3)  .7707(2)  .0496(10) Uani d . 1 . C
 H22  -.0526(3)  .2145(3)  .7437(2)  .059 Uiso calc R 1 . H
 C23  -.1662(4)  .1650(3)  .8023(2)  .0617(12) Uani d . 1 . C
 H23  -.2280(4)  .2048(3)  .7959(2)  .074 Uiso calc R 1 . H
 C24  -.1797(4)  .1019(3)  .8427(2)  .0674(13) Uani d . 1 . C
 H24  -.2504(4)  .0986(3)  .8638(2)  .081 Uiso calc R 1 . H
 C25  -.0881(5)  .0428(3)  .8523(2)  .0678(14) Uani d . 1 . C
 H25  -.0969(5)  .0002(3)  .8803(2)  .081 Uiso calc R 1 . H
 C26  .0168(4)  .0466(3)  .8205(2)  .0622(12) Uani d . 1 . C
 H26  .0782(4)  .0065(3)  .8270(2)  .075 Uiso calc R 1 . H
 C11  .4976(3)  .3005(3)  .8381(2)  .0415(9) Uani d . 1 . C
 C12  .4753(4)  .3884(3)  .8401(2)  .0520(10) Uani d . 1 . C
 H12  .4371(4)  .4155(3)  .8086(2)  .062 Uiso calc R 1 . H
 C13  .5094(4)  .4358(3)  .8883(2)  .0633(13) Uani d . 1 . C
 H13  .4951(4)  .4949(3)  .8890(2)  .076 Uiso calc R 1 . H
 C14  .5654(5)  .3957(4)  .9359(2)  .0712(15) Uani d . 1 . C
 H14  .5870(5)  .4275(4)  .9687(2)  .085 Uiso calc R 1 . H
 C15  .5879(5)  .3110(4)  .9339(2)  .076(2) Uani d . 1 . C
 H15  .6274(5)  .2848(4)  .9654(2)  .092 Uiso calc R 1 . H
 C16  .5536(4)  .2611(3)  .8860(2)  .0622(12) Uani d . 1 . C
 H16  .5679(4)  .2021(3)  .8860(2)  .075 Uiso calc R 1 . H
 C111  .4696(3)  -.0964(2)  .6357(2)  .0404(8) Uani d . 1 . C
 C112  .5494(4)  -.1510(3)  .6083(2)  .0457(9) Uani d . 1 . C
 H112  .6303(4)  -.1353(3)  .6052(2)  .055 Uiso calc R 1 . H
 C113  .5095(4)  -.2292(3)  .5855(2)  .0563(11) Uani d . 1 . C
 H113  .5628(4)  -.2650(3)  .5662(2)  .068 Uiso calc R 1 . H
 C114  .3917(5)  -.2528(3)  .5915(2)  .0651(12) Uani d . 1 . C
 H114  .3650(5)  -.3056(3)  .5770(2)  .078 Uiso calc R 1 . H
 C115  .3129(5)  -.1998(3)  .6186(3)  .0727(15) Uani d . 1 . C
 H115  .2324(5)  -.2163(3)  .6218(3)  .087 Uiso calc R 1 . H
 C116  .3508(4)  -.1219(3)  .6413(2)  .0561(11) Uani d . 1 . C
 H116  .2964(4)  -.0866(3)  .6603(2)  .067 Uiso calc R 1 . H
 C121  .6039(3)  -.0487(2)  .7329(2)  .0407(8) Uani d . 1 . C
 C122  .7241(3)  -.0781(3)  .7311(2)  .0499(10) Uani d . 1 . C
 H122  .7704(3)  -.0666(3)  .6987(2)  .060 Uiso calc R 1 . H
 C123  .7736(4)  -.1238(3)  .7770(2)  .0569(11) Uani d . 1 . C
 H123  .8534(4)  -.1429(3)  .7755(2)  .068 Uiso calc R 1 . H
 C124  .7067(4)  -.1416(3)  .8249(2)  .0633(12) Uani d . 1 . C
 H124  .7411(4)  -.1723(3)  .8558(2)  .076 Uiso calc R 1 . H
 C125  .5884(5)  -.1141(3)  .8275(2)  .0616(12) Uani d . 1 . C
 H125  .5424(5)  -.1269(3)  .8597(2)  .074 Uiso calc R 1 . H
 C126  .5385(4)  -.0673(3)  .7819(2)  .0526(10) Uani d . 1 . C
 H126  .4591(4)  -.0479(3)  .7842(2)  .063 Uiso calc R 1 . H
 C131  .6447(3)  .0393(2)  .6230(2)  .0439(9) Uani d . 1 . C
 C132  .7432(4)  .0865(3)  .6459(2)  .0519(10) Uani d . 1 . C
 H132  .7552(4)  .0912(3)  .6859(2)  .062 Uiso calc R 1 . H
 C133  .8224(4)  .1261(3)  .6084(3)  .073(2) Uani d . 1 . C
 H133  .8881(4)  .1571(3)  .6233(3)  .087 Uiso calc R 1 . H
 C134  .8042(6)  .1197(4)  .5487(3)  .083(2) Uani d . 1 . C
 H134  .8571(6)  .1470(4)  .5238(3)  .100 Uiso calc R 1 . H
 C135  .7083(5)  .0730(3)  .5261(2)  .0704(14) Uani d . 1 . C
 H135  .6965(5)  .0682(3)  .4861(2)  .084 Uiso calc R 1 . H
 C136  .6310(4)  .0342(3)  .5630(2)  .0557(11) Uani d . 1 . C
 H136  .5662(4)  .0029(3)  .5474(2)  .067 Uiso calc R 1 . H
 C61  .4996(4)  .0001(3) 1.0004(2)  .348(16) Uiso d PR  .50 . C
 C62  .3941(4)  .0939(3)  .9668(2)  .292(18) Uiso d PR  .50 . C
 C63  .3533(4)  .0585(3)  .9115(2)  .229(13) Uiso d PR  .50 . C
 C64  .2969(4)  .0013(3)  .9595(2)  .239(14) Uiso d PR  .50 . C
 C65  .1820(4)  .0184(3)  .9917(2)  .239(13) Uiso d PR  .50 . C
 C66  .2737(4)  .0554(3) 1.0204(2)  .283(17) Uiso d PR  .50 . C
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
 Ni7  .0234(2)  .0358(3)  .0376(3)  .0013(2)  -.0034(2)  -.0026(2)
 S2  .0295(5)  .0428(5)  .0570(6)  .0052(4)  .0044(4)  .0049(4)
 S1  .0352(5)  .0463(5)  .0439(5)  .0071(4)  -.0112(4)  -.0063(4)
 P1  .0267(4)  .0397(5)  .0403(5)  .0026(4)  .0001(4)  -.0028(4)
 B1  .035(2)  .044(2)  .044(2)  .006(2)  -.004(2)  .003(2)
 B3  .028(2)  .046(2)  .034(2)  .001(2)  -.002(2)  .001(2)
 B2  .033(2)  .034(2)  .038(2)  .003(2)  -.003(2)  -.003(2)
 B6  .039(2)  .037(2)  .051(2)  .000(2)  -.002(2)  .002(2)
 B5  .041(2)  .049(3)  .050(2)  .004(2)  -.003(2)  .006(2)
 B4  .035(2)  .055(3)  .042(2)  .000(2)  -.010(2)  .003(2)
 B11  .031(2)  .035(2)  .051(2)  -.002(2)  .000(2)  -.004(2)
 B10  .043(2)  .047(3)  .047(2)  .000(2)  .001(2)  -.001(2)
 B9  .047(3)  .051(3)  .038(2)  .001(2)  -.006(2)  -.001(2)
 B8  .035(2)  .047(3)  .042(2)  -.007(2)  -.006(2)  -.003(2)
 O2  .0256(12)  .053(2)  .0484(14)  .0074(11)  -.0003(10)  .0081(13)
 O1  .0375(14)  .0427(14)  .0401(13)  .0073(11)  -.0079(11)  -.0081(11)
 C2  .026(2)  .042(2)  .052(2)  .001(2)  -.007(2)  -.006(2)
 C1  .023(2)  .049(2)  .044(2)  .002(2)  -.0004(14)  -.008(2)
 C21  .029(2)  .040(2)  .061(2)  -.003(2)  .002(2)  -.006(2)
 C22  .033(2)  .056(2)  .059(2)  .005(2)  .000(2)  .002(2)
 C23  .037(2)  .070(3)  .078(3)  .012(2)  .011(2)  .000(3)
 C24  .041(2)  .071(3)  .091(4)  .003(2)  .026(2)  -.001(3)
 C25  .063(3)  .061(3)  .081(3)  .002(2)  .035(3)  .018(3)
 C26  .044(2)  .050(3)  .094(3)  .009(2)  .019(2)  .011(2)
 C11  .025(2)  .058(2)  .041(2)  .001(2)  -.0006(14)  -.011(2)
 C12  .038(2)  .061(3)  .057(2)  -.003(2)  .000(2)  -.015(2)
 C13  .046(2)  .063(3)  .081(3)  -.014(2)  .005(2)  -.030(3)
 C14  .057(3)  .097(4)  .060(3)  -.016(3)  -.004(2)  -.037(3)
 C15  .074(3)  .101(4)  .053(3)  .005(3)  -.022(2)  -.021(3)
 C16  .054(3)  .073(3)  .059(3)  .010(2)  -.015(2)  -.019(2)
 C111  .036(2)  .042(2)  .043(2)  -.001(2)  -.001(2)  .000(2)
 C112  .041(2)  .049(2)  .047(2)  .005(2)  .004(2)  -.007(2)
 C113  .063(3)  .048(2)  .058(2)  .008(2)  .006(2)  -.009(2)
 C114  .067(3)  .050(3)  .079(3)  -.013(2)  .004(2)  -.012(2)
 C115  .050(3)  .061(3)  .107(4)  -.019(2)  .014(3)  -.023(3)
 C116  .041(2)  .053(3)  .074(3)  -.004(2)  .013(2)  -.015(2)
 C121  .033(2)  .041(2)  .048(2)  .006(2)  -.004(2)  -.004(2)
 C122  .034(2)  .064(3)  .052(2)  .016(2)  .001(2)  .003(2)
 C123  .040(2)  .068(3)  .063(3)  .018(2)  -.006(2)  .003(2)
 C124  .060(3)  .064(3)  .065(3)  .021(2)  -.014(2)  .010(2)
 C125  .066(3)  .072(3)  .048(2)  .016(2)  .007(2)  .013(2)
 C126  .038(2)  .062(3)  .058(2)  .014(2)  .003(2)  .008(2)
 C131  .032(2)  .040(2)  .059(2)  .005(2)  .010(2)  .001(2)
 C132  .034(2)  .049(2)  .073(3)  .003(2)  .007(2)  -.005(2)
 C133  .040(2)  .052(3)  .127(5)  -.005(2)  .024(3)  -.005(3)
 C134  .082(4)  .063(3)  .106(5)  .012(3)  .054(4)  .022(3)
 C135  .086(4)  .063(3)  .063(3)  .009(3)  .030(3)  .014(2)
 C136  .055(3)  .055(3)  .058(2)  .009(2)  .009(2)  .002(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
 Ni7 B3 . 2.087(4) yes
 Ni7 B2 . 2.092(4) yes
 Ni7 B8 . 2.168(4) yes
 Ni7 B11 . 2.203(4) yes
 Ni7 S1 . 2.2735(11) yes
 Ni7 S2 . 2.3118(13) yes
 Ni7 P1 . 2.3343(13) yes
 S2 C2 . 1.680(4) yes
 S1 C1 . 1.664(4) yes
 P1 C111 . 1.829(4) no
 P1 C131 . 1.825(4) no
 P1 C121 . 1.830(4) no
 B1 B2 . 1.758(6) no
 B1 B3 . 1.766(6) no
 B1 B5 . 1.778(6) no
 B1 B6 . 1.778(6) no
 B1 B4 . 1.794(6) no
 B1 H1 . 1.10 ?
 B3 O2 . 1.463(5) yes
 B3 B2 . 1.759(6) no
 B3 B4 . 1.762(6) no
 B3 B8 . 1.792(6) no
 B2 O1 . 1.486(4) yes
 B2 B6 . 1.753(6) no
 B2 B11 . 1.766(6) no
 B6 B11 . 1.752(6) no
 B6 B10 . 1.775(6) no
 B6 B5 . 1.781(6) no
 B6 H6 . 1.10 ?
 B5 B9 . 1.753(7) no
 B5 B10 . 1.754(7) no
 B5 B4 . 1.772(7) no
 B5 H5 . 1.10 ?
 B4 B8 . 1.767(7) no
 B4 B9 . 1.772(7) no
 B4 H4 . 1.10 ?
 B11 B10 . 1.841(6) no
 B11 H11 . 1.06(4) ?
 B11 H101 . 1.24(4) no
 B10 B9 . 1.911(7) no
 B10 H10 . 1.05(4) ?
 B10 H101 . 1.25(4) no
 B9 B8 . 1.838(6) no
 B9 H9 . 1.09(4) ?
 B9 H89 . 1.25(4) no
 B8 H8 .  .98(5) ?
 B8 H89 . 1.31(4) no
 O2 C2 . 1.285(5) ?
 O1 C1 . 1.290(4) ?
 C2 C21 . 1.461(5) ?
 C1 C11 . 1.471(5) ?
 C21 C26 . 1.374(6) ?
 C21 C22 . 1.394(6) ?
 C22 C23 . 1.379(6) ?
 C22 H22 .  .93 ?
 C23 C24 . 1.362(7) ?
 C23 H23 .  .93 ?
 C24 C25 . 1.379(7) ?
 C24 H24 .  .93 ?
 C25 C26 . 1.385(6) ?
 C25 H25 .  .93 ?
 C26 H26 .  .93 ?
 C11 C12 . 1.387(6) ?
 C11 C16 . 1.394(6) ?
 C12 C13 . 1.377(6) ?
 C12 H12 .  .93 ?
 C13 C14 . 1.393(8) ?
 C13 H13 .  .93 ?
 C14 C15 . 1.338(8) ?
 C14 H14 .  .93 ?
 C15 C16 . 1.392(6) ?
 C15 H15 .  .93 ?
 C16 H16 .  .93 ?
 C111 C116 . 1.379(6) ?
 C111 C112 . 1.384(5) ?
 C112 C113 . 1.391(6) ?
 C112 H112 .  .93 ?
 C113 C114 . 1.362(7) ?
 C113 H113 .  .93 ?
 C114 C115 . 1.359(7) ?
 C114 H114 .  .93 ?
 C115 C116 . 1.379(6) ?
 C115 H115 .  .93 ?
 C116 H116 .  .93 ?
 C121 C126 . 1.383(6) ?
 C121 C122 . 1.406(5) ?
 C122 C123 . 1.377(6) ?
 C122 H122 .  .93 ?
 C123 C124 . 1.370(7) ?
 C123 H123 .  .93 ?
 C124 C125 . 1.376(7) ?
 C124 H124 .  .93 ?
 C125 C126 . 1.380(6) ?
 C125 H125 .  .93 ?
 C126 H126 .  .93 ?
 C131 C136 . 1.389(6) ?
 C131 C132 . 1.404(6) ?
 C132 C133 . 1.386(7) ?
 C132 H132 .  .93 ?
 C133 C134 . 1.388(9) ?
 C133 H133 .  .93 ?
 C134 C135 . 1.375(9) ?
 C134 H134 .  .93 ?
 C135 C136 . 1.358(6) ?
 C135 H135 .  .93 ?
 C136 H136 .  .93 ?
 C61 C62 . 2.01 ?
 C62 C63 . 1.45 ?
 C63 C64 . 1.56 ?
 C64 C65 . 1.51 ?
 C65 C66 . 1.33 ?