#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006173.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_2006173
loop_
_publ_author_name
'Dou, Jian-Min'
'Hu, Chun-Hua'
'Yao, Hai-Jun'
'Li, Wen'
'Jin, Ruo-Shui'
'Zheng, Pei-Ju'
_publ_section_title
;
A Cycloboronated Nickelaundecaborane: [(PhCOS)~2~NiB~10~H~8~(PPh~3~)]
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              693
_journal_page_last               695
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C32 H33 B10 Ni O2 P S2'
_chemical_formula_sum            'C32 H33 B10 Ni O2 P S2'
_chemical_formula_weight         711.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.959(3)
_cell_length_b                   14.696(4)
_cell_length_c                   20.203(4)
_cell_measurement_temperature    294(2)
_cell_volume                     3549.3(16)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.331
_refine_ls_R_factor_obs          .0321
_refine_ls_wR_factor_obs         .0857
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006173
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'
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 .0394(2) .0319(2) .0366(2) .0014(2) -.0041(2) -.0019(2)
S1 .0432(4) .0383(4) .0528(5) .0014(3) -.0078(3) -.0005(3)
S2 .0500(5) .0366(4) .0549(5) .0060(3) -.0123(4) -.0072(4)
P1 .0379(4) .0289(4) .0367(4) .0005(3) -.0042(3) -.0004(3)
B1 .050(2) .051(2) .043(2) .012(2) .004(2) -.009(2)
B2 .044(2) .042(2) .042(2) .004(2) .0032(15) .0028(15)
B3 .055(2) .046(2) .034(2) .006(2) -.002(2) -.0083(15)
B4 .054(2) .034(2) .048(2) .008(2) -.010(2) -.015(2)
B5 .041(2) .036(2) .043(2) .004(2) -.0082(15) -.0099(15)
B6 .035(2) .040(2) .045(2) .0022(15) .0020(14) -.003(2)
B8 .046(2) .035(2) .040(2) .002(2) -.0110(15) -.0076(15)
B9 .045(2) .031(2) .047(2) -.002(2) -.010(2) -.001(2)
B10 .030(2) .032(2) .037(2) .0002(13) -.0055(13) -.0027(14)
B11 .037(2) .029(2) .038(2) -.0014(14) -.0026(14) -.0032(13)
O1 .0470(12) .0359(11) .0570(13) -.0004(10) -.0182(10) -.0056(10)
O2 .0439(12) .0277(10) .0511(12) -.0009(9) -.0058(9) -.0042(9)
C1 .044(2) .044(2) .0341(15) -.0029(14) -.0019(13) -.0025(13)
C2 .044(2) .032(2) .042(2) -.0039(13) .0020(13) .0014(12)
C11 .041(2) .055(2) .041(2) -.0048(15) -.0050(13) -.0034(14)
C12 .051(2) .057(2) .066(2) -.003(2) -.012(2) .010(2)
C13 .046(2) .089(3) .089(3) -.005(2) -.020(2) .019(2)
C14 .052(2) .103(4) .089(3) -.024(2) -.022(2) -.003(3)
C15 .056(2) .070(3) .110(3) -.015(2) -.017(2) -.015(2)
C16 .052(2) .053(2) .083(3) -.003(2) -.013(2) -.013(2)
C21 .047(2) .029(2) .057(2) -.0048(14) .0016(15) -.0052(14)
C22 .069(2) .048(2) .088(3) .011(2) -.020(2) -.019(2)
C23 .091(3) .050(2) .118(4) .016(2) -.007(3) -.027(2)
C24 .086(3) .050(2) .085(3) -.009(2) .006(2) -.028(2)
C25 .072(3) .062(2) .062(2) -.011(2) -.004(2) -.015(2)
C26 .059(2) .041(2) .058(2) -.004(2) -.005(2) -.008(2)
C111 .045(2) .035(2) .043(2) .0036(14) .0026(13) .0026(13)
C112 .053(2) .053(2) .049(2) .009(2) .006(2) .006(2)
C113 .066(2) .073(3) .073(3) .030(2) .013(2) .009(2)
C114 .088(3) .089(3) .070(3) .029(3) .032(2) -.003(2)
C115 .107(3) .095(3) .054(2) .035(3) .033(2) .019(2)
C116 .079(2) .067(2) .044(2) .025(2) .015(2) .012(2)
C121 .052(2) .033(2) .041(2) -.0054(13) -.0132(14) .0003(13)
C122 .070(3) .061(2) .079(3) .010(2) -.021(2) -.025(2)
C123 .105(4) .049(2) .117(4) .009(2) -.053(3) -.036(2)
C124 .091(3) .052(2) .109(4) -.028(2) -.054(3) .017(2)
C125 .071(3) .124(4) .075(3) -.049(3) -.020(2) .018(3)
C126 .062(2) .084(3) .056(2) -.030(2) -.008(2) -.002(2)
C131 .050(2) .0289(15) .0363(15) -.0012(13) -.0032(13) .0004(12)
C132 .046(2) .039(2) .084(3) .0013(15) -.015(2) .002(2)
C133 .063(2) .045(2) .103(3) .015(2) -.025(2) -.001(2)
C134 .091(3) .033(2) .078(3) .006(2) -.008(2) .007(2)
C135 .075(3) .042(2) .078(3) -.010(2) .014(2) .010(2)
C136 .047(2) .042(2) .061(2) .0024(15) .006(2) .006(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
Ni7 .62228(3) .93120(2) .09086(2) .03605(13) Uani d . 1 . Ni
S1 .44687(7) .92053(5) .05513(4) .0449(2) Uani d . 1 . S
S2 .59130(7) 1.06857(5) .13140(4) .0474(2) Uani d . 1 . S
P1 .79561(6) .83834(5) .29395(4) .0346(2) Uani d . 1 . P
B1 .8439(3) .7990(3) .0698(2) .0479(9) Uani d . 1 . B
H1 .9101(3) .7764(3) .0368(2) .057 Uiso calc R 1 . H
B2 .7987(3) .9156(2) .0739(2) .0426(8) Uani d . 1 . B
H2 .8355(3) .9690(2) .0433(2) .051 Uiso calc R 1 . H
B3 .7091(3) .8294(2) .0384(2) .0450(8) Uani d . 1 . B
H3 .6918(3) .8299(2) -.0153(2) .054 Uiso calc R 1 . H
B4 .7291(3) .7272(2) .0847(2) .0457(9) Uani d . 1 . B
H4 .7252(3) .6587(2) .0627(2) .055 Uiso calc R 1 . H
B5 .8254(3) .7541(2) .1519(2) .0401(8) Uani d . 1 . B
H5 .8800(3) .7022(2) .1750(2) .048 Uiso calc R 1 . H
B6 .8768(3) .8653(2) .1402(2) .0399(8) Uani d . 1 . B
H6 .9642(3) .8838(2) .1520(2) .048 Uiso calc R 1 . H
B8 .6085(3) .7901(2) .0917(2) .0408(8) Uani d . 1 . B
B9 .6781(3) .7495(2) .1664(2) .0411(8) Uani d . 1 . B
H9 .639(2) .698(2) .1945(14) .045(8) Uiso d . 1 . H
H89 .599(3) .806(2) .1513(16) .061(9) Uiso d . 1 . H
B10 .7723(3) .8406(2) .2000(2) .0334(7) Uani d . 1 . B
B11 .7617(3) .9367(2) .1549(2) .0346(7) Uani d . 1 . B
O1 .5018(2) .75084(14) .06722(10) .0470(5) Uani d . 1 . O
O2 .7809(2) 1.02632(13) .18696(10) .0410(5) Uani d . 1 . O
C1 .4251(2) .8083(2) .04839(14) .0406(7) Uani d . 1 . C
C2 .7039(2) 1.0872(2) .18133(14) .0395(7) Uani d . 1 . C
C11 .3206(2) .7685(2) .02241(15) .0456(7) Uani d . 1 . C
C12 .2327(3) .8239(3) .0010(2) .0582(9) Uani d . 1 . C
H12 .2396(3) .8868(3) .0036(2) .070 Uiso calc R 1 . H
C13 .1357(3) .7859(3) -.0238(2) .0750(12) Uani d . 1 . C
H13 .0768(3) .8230(3) -.0379(2) .090 Uiso calc R 1 . H
C14 .1254(3) .6927(3) -.0281(2) .0818(13) Uani d . 1 . C
H14 .0601(3) .6672(3) -.0459(2) .098 Uiso calc R 1 . H
C15 .2101(3) .6375(3) -.0063(2) .0793(12) Uani d . 1 . C
H15 .2018(3) .5747(3) -.0088(2) .095 Uiso calc R 1 . H
C16 .3084(3) .6743(3) .0195(2) .0629(10) Uani d . 1 . C
H16 .3658(3) .6364(3) .0347(2) .076 Uiso calc R 1 . H
C21 .7184(3) 1.1678(2) .2237(2) .0444(7) Uani d . 1 . C
C22 .6421(3) 1.2376(2) .2230(2) .0686(11) Uani d . 1 . C
H22 .5822(3) 1.2367(2) .1928(2) .082 Uiso calc R 1 . H
C23 .6538(4) 1.3093(3) .2672(3) .0863(14) Uani d . 1 . C
H23 .6016(4) 1.3563(3) .2665(3) .104 Uiso calc R 1 . H
C24 .7420(4) 1.3112(3) .3117(2) .0736(11) Uani d . 1 . C
H24 .7494(4) 1.3593(3) .3414(2) .088 Uiso calc R 1 . H
C25 .8191(3) 1.2430(3) .3127(2) .0654(10) Uani d . 1 . C
H25 .8793(3) 1.2449(3) .3428(2) .078 Uiso calc R 1 . H
C26 .8081(3) 1.1711(2) .2693(2) .0529(8) Uani d . 1 . C
H26 .8607(3) 1.1245(2) .2703(2) .063 Uiso calc R 1 . H
C111 .6743(2) .8813(2) .33567(14) .0410(7) Uani d . 1 . C
C112 .6019(3) .9404(2) .3029(2) .0516(8) Uani d . 1 . C
H112 .6118(3) .9537(2) .2584(2) .062 Uiso calc R 1 . H
C113 .5144(3) .9799(3) .3362(2) .0706(11) Uani d . 1 . C
H113 .4668(3) 1.0207(3) .3144(2) .085 Uiso calc R 1 . H
C114 .4979(4) .9588(3) .4013(2) .0820(13) Uani d . 1 . C
H114 .4388(4) .9848(3) .4236(2) .098 Uiso calc R 1 . H
C115 .5693(4) .8990(3) .4336(2) .0847(14) Uani d . 1 . C
H115 .5577(4) .8840(3) .4776(2) .102 Uiso calc R 1 . H
C116 .6568(3) .8617(3) .4014(2) .0632(10) Uani d . 1 . C
H116 .7054(3) .8224(3) .4240(2) .076 Uiso calc R 1 . H
C121 .9119(3) .9089(2) .32293(14) .0425(7) Uani d . 1 . C
C122 .9030(3) .9721(3) .3722(2) .0701(11) Uani d . 1 . C
H122 .8352(3) .9802(3) .3930(2) .084 Uiso calc R 1 . H
C123 .9965(5) 1.0247(3) .3913(3) .091(2) Uani d . 1 . C
H123 .9892(5) 1.0690(3) .4238(3) .110 Uiso calc R 1 . H
C124 1.0949(4) 1.0126(3) .3640(3) .0850(15) Uani d . 1 . C
H124 1.1562(4) 1.0468(3) .3784(3) .102 Uiso calc R 1 . H
C125 1.1063(4) .9503(4) .3151(2) .090(2) Uani d . 1 . C
H125 1.1755(4) .9424(4) .2959(2) .109 Uiso calc R 1 . H
C126 1.0155(3) .8984(3) .2935(2) .0677(11) Uani d . 1 . C
H126 1.0237(3) .8566(3) .2594(2) .081 Uiso calc R 1 . H
C131 .8202(2) .7240(2) .32522(14) .0384(7) Uani d . 1 . C
C132 .9268(3) .6912(2) .3361(2) .0566(9) Uani d . 1 . C
H132 .9879(3) .7292(2) .3303(2) .068 Uiso calc R 1 . H
C133 .9436(3) .6015(3) .3556(2) .0706(11) Uani d . 1 . C
H133 1.0158(3) .5794(3) .3628(2) .085 Uiso calc R 1 . H
C134 .8537(4) .5459(2) .3643(2) .0673(11) Uani d . 1 . C
H134 .8647(4) .4863(2) .3784(2) .081 Uiso calc R 1 . H
C135 .7485(3) .5771(2) .3522(2) .0650(10) Uani d . 1 . C
H135 .6879(3) .5383(2) .3576(2) .078 Uiso calc R 1 . H
C136 .7301(3) .6656(2) .3322(2) .0501(8) Uani d . 1 . C
H136 .6577(3) .6861(2) .3234(2) .060 Uiso calc R 1 . H
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 B8 . 2.080(4) yes
Ni7 B11 . 2.085(3) yes
Ni7 B3 . 2.121(3) yes
Ni7 B2 . 2.159(4) yes
Ni7 S1 . 2.2056(10) yes
Ni7 S2 . 2.2135(10) yes
S1 C1 . 1.675(3) yes
S2 C2 . 1.683(3) yes
P1 C111 . 1.811(3) no
P1 C131 . 1.816(3) no
P1 C121 . 1.818(3) no
P1 B10 . 1.910(3) yes
B1 B6 . 1.760(5) no
B1 B4 . 1.765(5) no
B1 B3 . 1.773(5) no
B1 B2 . 1.799(5) no
B1 B5 . 1.805(5) no
B1 H1 . 1.10 ?
B2 B11 . 1.734(5) no
B2 B6 . 1.773(5) no
B2 B3 . 1.796(5) no
B2 H2 . 1.10 ?
B3 B8 . 1.733(5) no
B3 B4 . 1.782(5) no
B3 H3 . 1.10 ?
B4 B8 . 1.722(5) no
B4 B5 . 1.800(5) no
B4 B9 . 1.805(5) no
B4 H4 . 1.10 ?
B5 B10 . 1.731(4) no
B5 B6 . 1.764(5) no
B5 B9 . 1.794(5) no
B5 H5 . 1.10 ?
B6 B11 . 1.762(4) no
B6 B10 . 1.800(5) no
B6 H6 . 1.10 ?
B8 O1 . 1.473(4) yes
B8 B9 . 1.807(5) no
B8 H89 . 1.24(3) no
B9 B10 . 1.865(4) no
B9 H9 . 1.07(3) ?
B9 H89 . 1.29(3) no
B10 B11 . 1.684(4) no
B11 O2 . 1.483(4) yes
O1 C1 . 1.296(4) ?
O2 C2 . 1.286(3) ?
C1 C11 . 1.464(4) ?
C2 C21 . 1.469(4) ?
C11 C12 . 1.389(5) ?
C11 C16 . 1.394(5) ?
C12 C13 . 1.370(5) ?
C12 H12 . .93 ?
C13 C14 . 1.378(6) ?
C13 H13 . .93 ?
C14 C15 . 1.360(6) ?
C14 H14 . .93 ?
C15 C16 . 1.383(5) ?
C15 H15 . .93 ?
C16 H16 . .93 ?
C21 C22 . 1.372(5) ?
C21 C26 . 1.395(4) ?
C22 C23 . 1.385(5) ?
C22 H22 . .93 ?
C23 C24 . 1.368(6) ?
C23 H23 . .93 ?
C24 C25 . 1.362(5) ?
C24 H24 . .93 ?
C25 C26 . 1.376(5) ?
C25 H25 . .93 ?
C26 H26 . .93 ?
C111 C116 . 1.380(4) ?
C111 C112 . 1.383(4) ?
C112 C113 . 1.387(5) ?
C112 H112 . .93 ?
C113 C114 . 1.370(6) ?
C113 H113 . .93 ?
C114 C115 . 1.377(6) ?
C114 H114 . .93 ?
C115 C116 . 1.363(5) ?
C115 H115 . .93 ?
C116 H116 . .93 ?
C121 C122 . 1.368(5) ?
C121 C126 . 1.398(5) ?
C122 C123 . 1.405(6) ?
C122 H122 . .93 ?
C123 C124 . 1.325(7) ?
C123 H123 . .93 ?
C124 C125 . 1.357(7) ?
C124 H124 . .93 ?
C125 C126 . 1.388(5) ?
C125 H125 . .93 ?
C126 H126 . .93 ?
C131 C132 . 1.375(4) ?
C131 C136 . 1.388(4) ?
C132 C133 . 1.388(5) ?
C132 H132 . .93 ?
C133 C134 . 1.365(5) ?
C133 H133 . .93 ?
C134 C135 . 1.355(5) ?
C134 H134 . .93 ?
C135 C136 . 1.377(5) ?
C135 H135 . .93 ?
C136 H136 . .93 ?