#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007108.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_2007108
loop_
_publ_author_name
'Shawkataly, Omar bin'
'Ramalingam, Kuppukkannu'
'Mohmad Ashari,Dewiyana'
'Fun, Hoong-Kun'
'Abdul Razak, Ibrahim'
_publ_section_title
;
1,1,1,2,2,2,3,3,3-Nonacarbonyl-1,2-[\m-bis(diphenylphosphino)methane-P',P'']-3-
(trimethylphosphite-P)triangulotriruthenium(0)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              329
_journal_page_last               331
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ru3 (C O)9 (C3 H9 O3 P) (C25 H22 P2)]'
_chemical_formula_sum            'C37 H31 O12 P3 Ru3'
_chemical_formula_weight         1063.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.491(2)
_cell_length_b                   12.4280(10)
_cell_length_c                   19.081(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4123.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.713
_refine_ls_R_factor_obs          .0274
_refine_ls_wR_factor_obs         .0722
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2007108
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'
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
Ru1 .03810(10) .03497(10) .03584(10) -.00284(7) .00555(7) -.00054(7)
Ru2 .03632(10) .03628(10) .03691(10) .00240(7) .00033(7) .00234(7)
Ru3 .04949(12) .03367(10) .05142(12) .00104(8) .00180(9) .00614(8)
P1 .0340(3) .0372(3) .0313(3) -.0001(2) .0031(2) .0018(2)
P2 .0335(3) .0356(3) .0328(3) .0005(2) .0016(2) -.0014(2)
P3 .0488(4) .0388(3) .0690(5) .0027(3) .0089(3) -.0020(3)
O1 .0500(11) .0757(15) .0678(13) .0099(11) .0176(10) .0029(11)
O2 .0709(14) .0692(15) .094(2) .0197(12) .0359(13) .0030(13)
O3 .096(2) .138(3) .0620(14) -.045(2) .0000(14) -.038(2)
O4 .0512(13) .090(2) .104(2) -.0039(12) .0274(13) -.022(2)
O5 .088(2) .148(3) .068(2) -.008(2) -.0325(15) .030(2)
O6 .0592(12) .0731(15) .0655(13) -.0011(11) .0235(11) .0041(11)
O7 .0607(14) .0615(14) .126(2) -.0004(11) .0274(15) -.0029(14)
O8 .197(4) .122(3) .068(2) .019(3) -.008(2) .038(2)
O9 .0488(13) .084(2) .136(3) .0123(13) .0036(14) .016(2)
O10 .0706(15) .070(2) .108(2) .0065(12) .0268(14) -.0209(14)
O11 .0591(12) .0522(12) .0775(15) -.0052(10) .0001(11) -.0082(11)
O12 .088(2) .0385(11) .101(2) .0075(11) .0065(15) .0132(12)
C1 .0465(14) .0471(14) .0429(13) -.0056(11) .0059(11) .0015(11)
C2 .056(2) .0445(14) .058(2) .0048(13) .0095(13) .0023(12)
C3 .057(2) .063(2) .052(2) -.0173(14) .0111(13) -.0120(14)
C4 .050(2) .047(2) .063(2) .0007(12) .0078(13) -.0070(13)
C5 .053(2) .072(2) .053(2) -.0026(15) -.0042(13) .0090(15)
C6 .0505(14) .0430(13) .0446(13) .0022(11) .0024(11) .0056(11)
C7 .062(2) .0386(14) .075(2) -.0010(13) .009(2) .0014(13)
C8 .098(3) .064(2) .069(2) .009(2) .004(2) .019(2)
C9 .055(2) .049(2) .084(2) -.0009(14) -.005(2) .009(2)
C10 .0391(11) .0390(12) .0346(11) .0039(10) .0011(9) .0011(9)
C11 .0426(12) .0419(13) .0454(13) .0048(10) .0107(10) .0133(11)
C12 .0458(14) .100(3) .0442(14) -.014(2) .0043(12) .011(2)
C13 .043(2) .118(3) .078(2) -.015(2) .001(2) .033(2)
C14 .052(2) .077(2) .113(3) .015(2) .037(2) .042(2)
C15 .099(3) .054(2) .105(3) .014(2) .065(2) .012(2)
C16 .070(2) .0449(15) .074(2) .0004(14) .034(2) -.0010(14)
C17 .0452(13) .0468(14) .0343(11) .0055(11) -.0002(10) .0001(10)
C18 .0516(15) .052(2) .055(2) .0078(12) .0052(12) .0124(13)
C19 .067(2) .061(2) .062(2) .015(2) .0072(15) .0206(15)
C20 .078(2) .074(2) .067(2) .016(2) -.019(2) .018(2)
C21 .061(2) .108(3) .113(3) -.015(2) -.036(2) .046(3)
C22 .061(2) .077(2) .085(2) -.013(2) -.021(2) .033(2)
C23 .0382(12) .0435(13) .0350(11) -.0043(10) .0051(9) -.0048(9)
C24 .0423(13) .052(2) .060(2) -.0039(12) -.0006(12) -.0031(13)
C25 .0361(14) .080(2) .086(2) -.0074(14) .0000(14) -.012(2)
C26 .050(2) .073(2) .072(2) -.025(2) .0169(14) -.017(2)
C27 .070(2) .050(2) .061(2) -.0177(15) .0139(15) -.0067(13)
C28 .0512(14) .0455(14) .0494(14) -.0064(12) .0025(11) -.0034(12)
C29 .0435(12) .0343(11) .0406(12) -.0023(10) .0096(10) -.0023(9)
C30 .0416(13) .0500(14) .0511(14) -.0006(11) .0099(11) -.0116(12)
C31 .0471(15) .058(2) .070(2) -.0042(13) .0226(14) -.0092(14)
C32 .069(2) .069(2) .068(2) -.005(2) .038(2) -.012(2)
C33 .080(2) .096(3) .0428(15) -.012(2) .019(2) -.018(2)
C34 .055(2) .079(2) .0403(13) -.003(2) .0091(12) -.0047(14)
C35 .117(4) .119(4) .099(3) -.016(3) .045(3) -.030(3)
C36 .072(2) .080(2) .092(3) -.022(2) .015(2) -.029(2)
C37 .084(3) .072(2) .118(3) -.010(2) .025(2) .035(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
Ru1 1.050769(11) .43475(2) .318122(10) .03619(5) Uani d . 1 . Ru
Ru2 .986703(11) .39685(2) .176469(10) .03677(5) Uani d . 1 . Ru
Ru3 1.029684(13) .60981(2) .219359(12) .04512(6) Uani d . 1 . Ru
P1 1.02523(3) .25745(5) .34677(3) .03421(12) Uani d . 1 . P
P2 .99762(3) .21084(5) .18532(3) .03413(12) Uani d . 1 . P
P3 1.06206(4) .76982(6) .27102(4) .0520(2) Uani d . 1 . P
O1 1.19822(12) .3575(2) .26151(12) .0637(5) Uani d . 1 . O
O2 .90831(14) .5244(2) .37858(14) .0760(7) Uani d . 1 . O
O3 1.1392(2) .5098(3) .45408(13) .0994(10) Uani d . 1 . O
O4 .83483(13) .4020(2) .2419(2) .0802(8) Uani d . 1 . O
O5 .8964(2) .4263(3) .03374(15) .1043(11) Uani d . 1 . O
O6 1.13355(13) .4078(2) .10208(12) .0647(6) Uani d . 1 . O
O7 1.20282(15) .5870(2) .2097(2) .0814(8) Uani d . 1 . O
O8 .9906(3) .6804(3) .0684(2) .1307(14) Uani d . 1 . O
O9 .86211(14) .6518(2) .2433(2) .0900(9) Uani d . 1 . O
O10 1.00178(15) .8372(2) .3099(2) .0817(7) Uani d . 1 . O
O11 1.13852(12) .7654(2) .32413(12) .0635(5) Uani d . 1 . O
O12 1.0748(2) .8694(2) .21991(15) .0761(7) Uani d . 1 . O
C1 1.1413(2) .3900(2) .27852(14) .0454(6) Uani d . 1 . C
C2 .9587(2) .4923(2) .3514(2) .0525(6) Uani d . 1 . C
C3 1.1055(2) .4843(3) .4021(2) .0572(7) Uani d . 1 . C
C4 .8928(2) .4025(2) .2216(2) .0535(7) Uani d . 1 . C
C5 .9317(2) .4145(3) .0864(2) .0602(8) Uani d . 1 . C
C6 1.0821(2) .4064(2) .13312(14) .0462(6) Uani d . 1 . C
C7 1.1379(2) .5880(2) .2140(2) .0583(7) Uani d . 1 . C
C8 1.0057(2) .6550(3) .1250(2) .0773(10) Uani d . 1 . C
C9 .9234(2) .6294(3) .2362(2) .0636(8) Uani d . 1 . C
C10 1.03563(14) .1627(2) .27419(12) .0378(5) Uani d . 1 . C
H11 1.09127(14) .1617(2) .27471(12) .042 Uiso d R 1 . H
H12 1.01711(14) .0954(2) .28133(12) .064 Uiso d R 1 . H
C11 .93131(14) .2295(2) .37572(13) .0429(5) Uani d . 1 . C
C12 .8768(2) .1643(3) .3389(2) .0633(9) Uani d . 1 . C
H1 .8875(2) .1369(3) .3021(2) .097 Uiso d R 1 . H
C13 .8048(2) .1495(4) .3617(2) .0802(12) Uani d . 1 . C
H2 .7665(2) .1049(4) .3345(2) .101 Uiso d R 1 . H
H3 .7415(2) .1793(4) .4420(2) .077 Uiso d R 1 . H
H18 1.1595(2) .1651(4) .1963(2) .068 Uiso d R 1 . H
C14 .7865(2) .1990(3) .4213(2) .0785(12) Uani d . 1 . C
C15 .8399(2) .2618(3) .4592(2) .0823(12) Uani d . 1 . C
H4 .8358(2) .2854(3) .4971(2) .101 Uiso d R 1 . H
C16 .9118(2) .2782(2) .4368(2) .0610(8) Uani d . 1 . C
H5 .9420(2) .3158(2) .4561(2) .051 Uiso d R 1 . H
C17 1.09137(14) .1912(2) .41480(12) .0424(5) Uani d . 1 . C
C18 1.0703(2) .1004(2) .4495(2) .0530(7) Uani d . 1 . C
H6 1.0151(2) .0803(2) .4427(2) .058 Uiso d R 1 . H
C19 1.1230(2) .0469(3) .4966(2) .0633(8) Uani d . 1 . C
H7 1.1084(2) -.0130(3) .5176(2) .061 Uiso d R 1 . H
C20 1.1969(2) .0818(3) .5085(2) .0748(10) Uani d . 1 . C
H8 1.2345(2) .0423(3) .5452(2) .083 Uiso d R 1 . H
C21 1.2188(2) .1713(4) .4747(2) .097(2) Uani d . 1 . C
H9 1.2665(2) .2045(4) .4852(2) .096 Uiso d R 1 . H
C22 1.1657(2) .2270(3) .4281(2) .0767(11) Uani d . 1 . C
H10 1.1770(2) .2901(3) .4059(2) .114 Uiso d R 1 . H
C23 .91191(13) .1274(2) .16355(12) .0388(5) Uani d . 1 . C
C24 .84300(15) .1715(2) .1365(2) .0517(6) Uani d . 1 . C
H13 .84597(15) .2417(2) .1235(2) .040 Uiso d R 1 . H
C25 .7777(2) .1066(3) .1240(2) .0679(9) Uani d . 1 . C
H14 .7363(2) .1396(3) .1094(2) .084 Uiso d R 1 . H
C26 .7816(2) -.0003(3) .1389(2) .0644(8) Uani d . 1 . C
H15 .7404(2) -.0444(3) .1350(2) .075 Uiso d R 1 . H
C27 .8505(2) -.0455(3) .1641(2) .0598(7) Uani d . 1 . C
H16 .8518(2) -.1067(3) .1743(2) .078 Uiso d R 1 . H
C28 .9158(2) .0162(2) .17629(14) .0489(6) Uani d . 1 . C
H17 .9608(2) -.0092(2) .19160(14) .048 Uiso d R 1 . H
C29 1.06621(14) .1539(2) .12927(13) .0391(5) Uani d . 1 . C
C30 1.14455(15) .1499(2) .15005(15) .0472(6) Uani d . 1 . C
C31 1.1960(2) .1152(2) .1044(2) .0571(7) Uani d . 1 . C
H19 1.2452(2) .1091(2) .1179(2) .069 Uiso d R 1 . H
C32 1.1695(2) .0861(3) .0375(2) .0661(9) Uani d . 1 . C
H20 1.1990(2) .0594(3) .0123(2) .075 Uiso d R 1 . H
C33 1.0927(2) .0915(3) .0156(2) .0722(10) Uani d . 1 . C
H21 1.0741(2) .0790(3) -.0267(2) .064 Uiso d R 1 . H
C34 1.0402(2) .1258(3) .06095(15) .0581(7) Uani d . 1 . C
H22 .9865(2) .1313(3) .04595(15) .059 Uiso d R 1 . H
C35 .9763(3) .7973(4) .3721(3) .109(2) Uani d . 1 . C
H23 .9405(3) .8473(4) .3887(3) .080 Uiso d R 1 . H
H24 .9514(3) .7292(4) .3627(3) .080 Uiso d R 1 . H
H25 1.0193(3) .7883(4) .4074(3) .080 Uiso d R 1 . H
C36 1.1724(2) .8620(3) .3572(2) .0808(11) Uani d . 1 . C
H26 1.2179(2) .8430(3) .3873(2) .080 Uiso d R 1 . H
H27 1.1856(2) .9107(3) .3213(2) .080 Uiso d R 1 . H
H28 1.1363(2) .8960(3) .3845(2) .080 Uiso d R 1 . H
C37 1.1209(2) .8604(3) .1626(3) .0904(13) Uani d . 1 . C
H30 1.1726(2) .8404(3) .1797(3) .080 Uiso d R 1 . H
H29 1.1214(2) .9283(3) .1387(3) .080 Uiso d R 1 . H
H31 1.0990(2) .8065(3) .1304(3) .080 Uiso d 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
Ru1 C3 . 1.879(3) ?
Ru1 C1 . 1.910(3) ?
Ru1 C2 . 1.931(3) ?
Ru1 P1 . 2.3251(7) yes
Ru1 Ru2 . 2.8515(4) yes
Ru1 Ru3 . 2.8760(3) yes
Ru2 C5 . 1.889(3) ?
Ru2 C4 . 1.936(3) ?
Ru2 C6 . 1.944(3) ?
Ru2 P2 . 2.3242(7) yes
Ru2 Ru3 . 2.8473(4) yes
Ru3 C8 . 1.890(4) ?
Ru3 C7 . 1.925(3) ?
Ru3 C9 . 1.935(3) ?
Ru3 P3 . 2.2642(8) yes
P1 C11 . 1.822(3) yes
P1 C17 . 1.838(2) yes
P1 C10 . 1.842(2) yes
P2 C29 . 1.833(2) yes
P2 C23 . 1.833(2) yes
P2 C10 . 1.853(2) yes
P3 O11 . 1.590(2) yes
P3 O10 . 1.591(2) yes
P3 O12 . 1.606(2) yes
O1 C1 . 1.152(3) ?
O2 C2 . 1.142(3) ?
O3 C3 . 1.143(3) ?
O4 C4 . 1.124(4) ?
O5 C5 . 1.131(4) ?
O6 C6 . 1.130(3) ?
O7 C7 . 1.148(4) ?
O8 C8 . 1.129(4) ?
O9 C9 . 1.130(4) ?
O10 C35 . 1.403(5) yes
O11 C36 . 1.453(4) yes
O12 C37 . 1.432(5) yes
C11 C12 . 1.383(4) ?
C11 C16 . 1.388(4) ?
C12 C13 . 1.389(4) ?
C13 C14 . 1.359(6) ?
C14 C15 . 1.364(6) ?
C15 C16 . 1.386(4) ?
C17 C22 . 1.372(4) ?
C17 C18 . 1.378(4) ?
C18 C19 . 1.387(4) ?
C19 C20 . 1.359(5) ?
C20 C21 . 1.361(5) ?
C21 C22 . 1.398(4) ?
C23 C24 . 1.373(4) ?
C23 C28 . 1.404(4) ?
C24 C25 . 1.398(4) ?
C25 C26 . 1.359(5) ?
C26 C27 . 1.370(5) ?
C27 C28 . 1.374(4) ?
C29 C34 . 1.379(4) ?
C29 C30 . 1.386(4) ?
C30 C31 . 1.387(4) ?
C31 C32 . 1.358(5) ?
C32 C33 . 1.364(5) ?
C33 C34 . 1.395(4) ?