#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008650.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_2008650
loop_
_publ_author_name
'Leong, Weng Kee'
'Lum, Mien Wei'
_publ_section_title
;
Decacarbonyl(\m-hydrido)(\m-2-hydroxyethoxy)triosmium
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              881
_journal_page_last               882
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Os3 H (C2 H5 O2) (C1 O1)10]'
_chemical_formula_moiety         'C12 H6 O12 Os3'
_chemical_formula_sum            'C12 H6 O12 Os3'
_chemical_formula_weight         912.77
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.0220(10)
_cell_angle_beta                 90.6730(10)
_cell_angle_gamma                98.4790(10)
_cell_formula_units_Z            4
_cell_length_a                   9.02040(10)
_cell_length_b                   13.9921(2)
_cell_length_c                   15.89800(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1904.63(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.183
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2008650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Os1A .43034(6) -.23327(4) -.06128(3) .03855(13) Uani d D 1 . . Os
Os2A .68957(5) -.22376(4) -.15454(4) .04029(14) Uani d D 1 . . Os
Os3A .41086(6) -.22612(4) -.23651(4) .04029(14) Uani d . 1 . . Os
Os1B 1.13328(6) .19621(4) -.33655(4) .04038(14) Uani d D 1 . . Os
Os2B .83653(6) .18626(4) -.39695(4) .04145(14) Uani d D 1 . . Os
Os3B 1.06805(6) .31299(4) -.44781(3) .03885(13) Uani d . 1 . . Os
O1A .5646(10) -.3428(7) -.1160(6) .047(2) Uani d . 1 . . O
O2A .7850(16) -.5135(9) -.0520(8) .082(4) Uani d . 1 . . O
H2A .8342 -.4707 -.0115 .123 Uiso calc R 1 . . H
O1B .9504(10) .2577(7) -.2737(6) .042(2) Uani d . 1 . . O
O2B 1.0428(15) .3958(9) -.1022(8) .080(4) Uani d . 1 . . O
H2B .9658 .4208 -.0933 .121 Uiso calc R 1 . . H
O11A .1308(13) -.3762(9) -.0982(8) .075(4) Uani d . 1 . . O
O12A .4903(15) -.2304(10) .1310(7) .074(3) Uani d . 1 . . O
O13A .2737(14) -.0507(9) -.0043(8) .072(3) Uani d . 1 . . O
O21A .7818(15) -.3580(10) -.3258(9) .082(4) Uani d . 1 . . O
O22A .9850(14) -.1902(12) -.0482(10) .099(5) Uani d . 1 . . O
O23A .8140(14) -.0341(9) -.2026(9) .076(4) Uani d . 1 . . O
O31A .3805(17) -.4541(9) -.2805(8) .090(4) Uani d . 1 . . O
O32A .5123(15) -.2285(10) -.4201(8) .076(3) Uani d . 1 . . O
O33A .4756(15) .0048(9) -.1628(9) .077(4) Uani d . 1 . . O
O34A .0789(13) -.2225(12) -.2614(9) .088(4) Uani d . 1 . . O
O11B 1.3744(16) .3604(9) -.2276(10) .089(4) Uani d . 1 . . O
O12B 1.1633(14) .0481(10) -.2307(8) .075(3) Uani d . 1 . . O
O13B 1.3643(14) .1096(10) -.4572(9) .077(4) Uani d . 1 . . O
O21B .6282(16) .3403(11) -.3818(10) .093(4) Uani d . 1 . . O
O22B .6152(15) .0311(11) -.3397(10) .089(4) Uani d . 1 . . O
O23B .7407(14) .0916(8) -.5877(8) .067(3) Uani d . 1 . . O
O31B 1.0094(16) .4723(9) -.2803(9) .080(4) Uani d . 1 . . O
O32B 1.3713(13) .4266(10) -.4725(9) .082(4) Uani d . 1 . . O
O33B 1.1099(14) .1297(9) -.5971(8) .070(3) Uani d . 1 . . O
O34B .8714(15) .3964(8) -.5601(8) .076(4) Uani d . 1 . . O
C1A .6261(19) -.3949(12) -.0589(11) .059(4) Uani d . 1 . . C
H1AA .5449 -.4323 -.0360 .071 Uiso calc R 1 . . H
H1AB .6842 -.3461 -.0097 .071 Uiso calc R 1 . . H
C2A .7252(17) -.4662(12) -.1099(10) .056(4) Uani d . 1 . . C
H2AA .6670 -.5163 -.1582 .067 Uiso calc R 1 . . H
H2AB .8058 -.4294 -.1337 .067 Uiso calc R 1 . . H
C1B .8998(19) .2415(12) -.1943(9) .057(4) Uani d . 1 . . C
H1BA .8804 .1697 -.2013 .068 Uiso calc R 1 . . H
H1BB .8055 .2670 -.1826 .068 Uiso calc R 1 . . H
C2B 1.008(2) .2905(13) -.1167(10) .069(5) Uani d . 1 . . C
H2BA .9646 .2766 -.0649 .083 Uiso calc R 1 . . H
H2BB 1.0995 .2614 -.1260 .083 Uiso calc R 1 . . H
C11A .2386(17) -.3249(11) -.0835(10) .053(4) Uani d . 1 . . C
C12A .4753(16) -.2334(11) .0593(10) .049(3) Uani d . 1 . . C
C13A .3328(16) -.1192(11) -.0248(9) .048(3) Uani d . 1 . . C
C21A .7516(16) -.3055(13) -.2600(11) .056(4) Uani d . 1 . . C
C22A .8706(17) -.2074(12) -.0836(11) .055(4) Uani d . 1 . . C
C23A .7683(15) -.1064(12) -.1865(11) .053(4) Uani d . 1 . . C
C31A .3950(18) -.3709(11) -.2637(9) .051(4) Uani d . 1 . . C
C32A .4779(18) -.2278(12) -.3507(11) .055(4) Uani d . 1 . . C
C33A .4519(16) -.0803(12) -.1902(11) .055(4) Uani d . 1 . . C
C34A .1975(19) -.2223(14) -.2538(11) .063(4) Uani d . 1 . . C
C11B 1.2837(18) .2999(10) -.2686(10) .051(4) Uani d . 1 . . C
C12B 1.1482(16) .1034(11) -.2659(10) .050(3) Uani d . 1 . . C
C13B 1.2758(18) .1419(11) -.4126(10) .053(4) Uani d . 1 . . C
C21B .7055(19) .2826(12) -.3893(11) .058(4) Uani d . 1 . . C
C22B .6988(18) .0884(12) -.3580(11) .058(4) Uani d . 1 . . C
C23B .7690(18) .1257(11) -.5144(11) .057(4) Uani d . 1 . . C
C31B 1.0282(18) .4137(10) -.3401(10) .050(4) Uani d . 1 . . C
C32B 1.2626(19) .3846(11) -.4628(10) .058(4) Uani d . 1 . . C
C33B 1.0980(16) .1981(11) -.5403(11) .050(3) Uani d . 1 . . C
C34B .9491(16) .3644(10) -.5174(9) .046(3) Uani d . 1 . . C
H12A .606(6) -.147(4) -.059(5) .04(4) Uiso d D 1 . . H
H12B .977(4) .106(7) -.398(6) .02(3) Uiso d 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
Os1A .0344(3) .0399(3) .0412(3) .00372(19) .0037(2) .0121(2)
Os2A .0299(3) .0454(3) .0473(3) .00423(19) .0024(2) .0168(2)
Os3A .0347(3) .0437(3) .0418(3) .0030(2) -.0020(2) .0127(2)
Os1B .0375(3) .0401(3) .0473(3) .0057(2) .0007(2) .0188(2)
Os2B .0365(3) .0421(3) .0466(3) .0019(2) -.0012(2) .0162(2)
Os3B .0438(3) .0341(2) .0398(3) .0033(2) .0021(2) .0137(2)
O1A .035(5) .063(6) .054(6) .017(4) .014(4) .029(5)
O2A .099(10) .063(7) .087(9) .038(7) -.018(8) .014(6)
O1B .038(5) .050(5) .040(5) .004(4) .002(4) .019(4)
O2B .084(9) .077(8) .075(8) .031(7) -.005(7) .003(7)
O11A .058(7) .063(7) .091(9) -.016(6) .013(6) .011(6)
O12A .094(10) .090(9) .042(6) .017(7) -.004(6) .024(6)
O13A .074(8) .060(7) .083(9) .027(6) .010(7) .014(6)
O21A .080(9) .081(9) .075(9) .006(7) .017(7) .008(7)
O22A .048(7) .138(13) .124(12) -.005(8) -.033(8) .068(10)
O23A .065(8) .073(8) .097(10) -.009(6) .011(7) .042(7)
O31A .130(13) .049(7) .077(9) .005(7) -.022(8) .002(6)
O32A .087(9) .091(9) .055(7) .024(7) .025(6) .025(7)
O33A .084(9) .051(7) .100(10) .019(6) .005(7) .023(7)
O34A .032(6) .137(12) .094(10) .023(7) .000(6) .026(9)
O11B .090(10) .058(7) .116(11) -.010(7) -.039(9) .031(7)
O12B .072(8) .084(8) .087(9) .021(6) -.002(7) .052(7)
O13B .063(8) .084(9) .097(10) .022(7) .029(7) .038(7)
O21B .069(9) .101(10) .111(12) .043(8) -.003(8) .020(9)
O22B .073(9) .094(10) .103(11) -.015(7) .003(8) .049(8)
O23B .079(8) .061(7) .064(8) .012(6) -.011(6) .020(6)
O31B .108(11) .051(7) .074(8) .025(7) .013(7) -.003(6)
O32B .050(7) .097(9) .098(10) -.012(6) .017(7) .036(8)
O33B .079(9) .066(7) .065(8) .027(6) .009(6) .007(6)
O34B .103(10) .056(7) .071(8) .027(7) -.020(7) .017(6)
C1A .057(10) .068(10) .058(10) .018(8) .001(8) .023(8)
C2A .048(9) .060(9) .056(9) .012(7) -.010(7) .011(7)
C1B .076(11) .057(9) .045(9) .015(8) .015(8) .022(7)
C2B .101(14) .080(12) .035(8) .047(10) .021(8) .014(8)
C11A .048(8) .043(7) .061(10) -.001(6) .010(7) .009(7)
C12A .048(8) .050(8) .052(9) .006(6) .007(7) .018(7)
C13A .042(8) .048(8) .049(8) .017(6) .006(6) .004(6)
C21A .032(7) .074(10) .058(10) -.009(7) .009(7) .018(8)
C22A .038(8) .067(9) .064(10) .006(7) .015(7) .026(8)
C23A .031(7) .066(9) .071(10) .003(6) .016(7) .035(8)
C31A .068(10) .042(8) .038(8) -.005(7) -.005(7) .011(6)
C32A .057(9) .059(9) .053(9) .014(7) .000(7) .019(7)
C33A .038(8) .055(9) .076(11) .000(6) .003(7) .030(8)
C34A .047(9) .088(12) .053(10) .007(8) .005(7) .019(9)
C11B .060(9) .038(7) .063(10) .009(6) -.001(8) .028(7)
C12B .044(8) .059(9) .051(9) .009(6) -.007(6) .020(7)
C13B .056(9) .056(9) .055(9) .017(7) -.002(7) .025(7)
C21B .056(10) .062(10) .056(10) .015(8) .013(8) .013(8)
C22B .049(9) .062(9) .065(10) .004(7) -.005(8) .022(8)
C23B .054(9) .048(8) .060(10) -.010(7) -.012(8) .012(7)
C31B .066(10) .034(7) .060(9) .016(6) .014(7) .025(7)
C32B .069(11) .048(8) .056(9) -.007(7) .014(8) .020(7)
C33B .046(8) .047(8) .064(10) .011(6) .005(7) .026(7)
C34B .053(8) .034(6) .051(8) .006(6) .007(7) .013(6)
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
Os1A C13A . 1.890(14) no
Os1A C12A . 1.956(16) no
Os1A C11A . 1.960(14) no
Os1A O1A . 2.100(9) yes
Os1A Os2A . 2.7897(7) yes
Os1A Os3A . 2.8195(7) yes
Os2A C23A . 1.892(14) no
Os2A C21A . 1.893(17) no
Os2A C22A . 1.922(16) no
Os2A O1A . 2.109(9) yes
Os2A Os3A . 2.8098(7) yes
Os3A C32A . 1.915(17) no
Os3A C31A . 1.934(15) no
Os3A C33A . 1.946(16) no
Os3A C34A . 1.952(17) no
Os1B C13B . 1.873(17) no
Os1B C11B . 1.906(15) no
Os1B C12B . 1.954(15) no
Os1B O1B . 2.108(9) yes
Os1B Os2B . 2.8040(7) yes
Os1B Os3B . 2.8282(7) yes
Os2B C23B . 1.877(16) no
Os2B C21B . 1.901(17) no
Os2B C22B . 1.946(17) no
Os2B O1B . 2.112(9) yes
Os2B Os3B . 2.8104(7) yes
Os3B C34B . 1.879(15) no
Os3B C33B . 1.911(16) no
Os3B C32B . 1.940(15) no
Os3B C31B . 1.970(15) no
O1A C1A . 1.462(17) yes
O2A C2A . 1.418(18) yes
O1B C1B . 1.413(16) yes
O2B C2B . 1.41(2) yes
O11A C11A . 1.101(16) no
O12A C12A . 1.134(17) no
O13A C13A . 1.136(16) no
O21A C21A . 1.162(18) no
O22A C22A . 1.131(18) no
O23A C23A . 1.133(16) no
O31A C31A . 1.107(17) no
O32A C32A . 1.148(18) no
O33A C33A . 1.135(18) no
O34A C34A . 1.074(19) no
O11B C11B . 1.135(17) no
O12B C12B . 1.095(16) no
O13B C13B . 1.134(18) no
O21B C21B . 1.125(19) no
O22B C22B . 1.118(18) no
O23B C23B . 1.140(18) no
O31B C31B . 1.105(17) no
O32B C32B . 1.102(17) no
O33B C33B . 1.140(17) no
O34B C34B . 1.183(17) no
C1A C2A . 1.51(2) yes
C1B C2B . 1.50(2) yes