#------------------------------------------------------------------------------
#$Date: 2018-08-17 16:35:56 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060894.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_4060894
loop_
_publ_author_name
'Casey, Charles P.'
'Strotman, Neil A.'
'Beetner, Sharon E.'
'Johnson, Jeffrey B.'
'Priebe, David C.'
'Vos, Thomas E.'
'Khodavandi, Babak'
'Guzei, Ilia A.'
_publ_section_title
;
 The PPh3-Substituted Hydroxycyclopentadienyl Ruthenium Hydride
 [2,5-Ph2-3,4-Tol2(η5-C4COH)]Ru(CO)(PPh3)H Is a More Efficient Catalyst
 for Hydrogenation of Aldehydes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1230
_journal_page_last               1235
_journal_paper_doi               10.1021/om0509387
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C64 H53 O4 P Ru'
_chemical_formula_weight         1018.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.026(6)
_cell_angle_beta                 99.200(7)
_cell_angle_gamma                98.692(5)
_cell_formula_units_Z            2
_cell_length_a                   11.012(3)
_cell_length_b                   13.278(4)
_cell_length_c                   18.598(5)
_cell_measurement_temperature    295(2)
_cell_volume                     2623.6(12)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.289
_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               4060894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.24590(3) 0.23876(3) 0.18826(2) 0.03751(17) Uani 1 1 d . . .
P P 0.32196(12) 0.12309(10) 0.10910(7) 0.0394(3) Uani 1 1 d . . .
O1 O 0.5152(3) 0.3699(3) 0.1692(2) 0.0479(8) Uani 1 1 d . . .
H1 H 0.5576 0.3291 0.1853 0.072 Uiso 1 1 calc R . .
O2 O -0.0013(4) 0.1850(3) 0.0854(2) 0.0650(11) Uani 1 1 d . . .
O3 O 0.2281(3) 0.1178(3) 0.25106(19) 0.0480(9) Uani 1 1 d . . .
O4 O 0.0193(4) 0.0915(3) 0.2382(2) 0.0660(11) Uani 1 1 d . . .
C1 C 0.4146(4) 0.3697(4) 0.2028(3) 0.0402(11) Uani 1 1 d . . .
C2 C 0.4020(5) 0.3425(4) 0.2733(3) 0.0437(12) Uani 1 1 d . . .
C3 C 0.2801(5) 0.3625(4) 0.2857(3) 0.0427(12) Uani 1 1 d . . .
C4 C 0.2218(4) 0.4003(4) 0.2234(3) 0.0387(11) Uani 1 1 d . . .
C5 C 0.3030(5) 0.4019(4) 0.1693(3) 0.0441(12) Uani 1 1 d . . .
C6 C 0.4977(5) 0.3103(4) 0.3253(3) 0.0493(13) Uani 1 1 d . . .
C7 C 0.6243(5) 0.3550(5) 0.3331(3) 0.0565(14) Uani 1 1 d . . .
H7 H 0.6467 0.4069 0.3059 0.068 Uiso 1 1 calc R . .
C8 C 0.7149(6) 0.3235(6) 0.3801(4) 0.078(2) Uani 1 1 d . . .
H8 H 0.7982 0.3525 0.3830 0.094 Uiso 1 1 calc R . .
C9 C 0.6845(7) 0.2499(7) 0.4227(5) 0.091(2) Uani 1 1 d . . .
H9 H 0.7468 0.2293 0.4547 0.109 Uiso 1 1 calc R . .
C10 C 0.5615(7) 0.2065(6) 0.4179(4) 0.086(2) Uani 1 1 d . . .
H10 H 0.5404 0.1565 0.4469 0.103 Uiso 1 1 calc R . .
C11 C 0.4678(6) 0.2372(5) 0.3696(3) 0.0678(17) Uani 1 1 d . . .
H11 H 0.3847 0.2082 0.3672 0.081 Uiso 1 1 calc R . .
C12 C 0.2343(5) 0.3649(4) 0.3574(3) 0.0460(12) Uani 1 1 d . . .
C13 C 0.2980(7) 0.4386(5) 0.4155(4) 0.0753(19) Uani 1 1 d . . .
H13 H 0.3704 0.4810 0.4103 0.090 Uiso 1 1 calc R . .
C14 C 0.2547(9) 0.4495(6) 0.4815(4) 0.095(3) Uani 1 1 d . . .
H14 H 0.2995 0.4988 0.5202 0.114 Uiso 1 1 calc R . .
C15 C 0.1462(8) 0.3887(5) 0.4911(4) 0.078(2) Uani 1 1 d . . .
C16 C 0.0865(6) 0.3147(5) 0.4332(4) 0.0678(17) Uani 1 1 d . . .
H16 H 0.0150 0.2711 0.4385 0.081 Uiso 1 1 calc R . .
C17 C 0.1289(5) 0.3025(4) 0.3672(3) 0.0557(14) Uani 1 1 d . . .
H17 H 0.0855 0.2516 0.3290 0.067 Uiso 1 1 calc R . .
C18 C 0.0944(11) 0.4024(8) 0.5621(5) 0.124(4) Uani 1 1 d . . .
H18A H 0.0073 0.3726 0.5526 0.186 Uiso 1 1 calc R . .
H18B H 0.1045 0.4745 0.5805 0.186 Uiso 1 1 calc R . .
H18C H 0.1388 0.3686 0.5981 0.186 Uiso 1 1 calc R . .
C19 C 0.1072(5) 0.4479(4) 0.2207(3) 0.0432(12) Uani 1 1 d . . .
C20 C -0.0089(5) 0.3925(4) 0.2224(3) 0.0516(13) Uani 1 1 d . . .
H20 H -0.0188 0.3215 0.2215 0.062 Uiso 1 1 calc R . .
C21 C -0.1105(5) 0.4415(5) 0.2253(3) 0.0583(15) Uani 1 1 d . . .
H21 H -0.1879 0.4026 0.2261 0.070 Uiso 1 1 calc R . .
C22 C -0.1001(6) 0.5463(5) 0.2271(3) 0.0566(15) Uani 1 1 d . . .
C23 C 0.0156(6) 0.6009(5) 0.2247(4) 0.0678(17) Uani 1 1 d . . .
H23 H 0.0251 0.6718 0.2253 0.081 Uiso 1 1 calc R . .
C24 C 0.1178(6) 0.5527(4) 0.2215(4) 0.0596(15) Uani 1 1 d . . .
H24 H 0.1948 0.5915 0.2199 0.072 Uiso 1 1 calc R . .
C25 C -0.2131(7) 0.5977(6) 0.2302(4) 0.082(2) Uani 1 1 d . . .
H25A H -0.2538 0.6006 0.1810 0.122 Uiso 1 1 calc R . .
H25B H -0.1870 0.6663 0.2567 0.122 Uiso 1 1 calc R . .
H25C H -0.2700 0.5588 0.2548 0.122 Uiso 1 1 calc R . .
C26 C 0.2848(5) 0.4475(4) 0.0999(3) 0.0430(12) Uani 1 1 d . . .
C27 C 0.3828(5) 0.5129(4) 0.0819(3) 0.0505(13) Uani 1 1 d . . .
H27 H 0.4602 0.5271 0.1130 0.061 Uiso 1 1 calc R . .
C28 C 0.3668(6) 0.5568(5) 0.0185(4) 0.0642(16) Uani 1 1 d . . .
H28 H 0.4337 0.5997 0.0070 0.077 Uiso 1 1 calc R . .
C29 C 0.2543(7) 0.5382(5) -0.0274(4) 0.0683(17) Uani 1 1 d . . .
H29 H 0.2440 0.5689 -0.0698 0.082 Uiso 1 1 calc R . .
C30 C 0.1548(6) 0.4737(5) -0.0110(3) 0.0673(17) Uani 1 1 d . . .
H30 H 0.0778 0.4604 -0.0426 0.081 Uiso 1 1 calc R . .
C31 C 0.1699(5) 0.4290(5) 0.0524(3) 0.0563(14) Uani 1 1 d . . .
H31 H 0.1026 0.3860 0.0634 0.068 Uiso 1 1 calc R . .
C32 C 0.0891(5) 0.2001(4) 0.1250(3) 0.0454(12) Uani 1 1 d . . .
C33 C 0.1231(5) 0.0709(4) 0.2613(3) 0.0506(13) Uani 1 1 d . . .
C34 C 0.1325(6) -0.0160(5) 0.3058(3) 0.0631(16) Uani 1 1 d . . .
C35 C 0.2415(8) -0.0532(6) 0.3211(5) 0.093(2) Uani 1 1 d . . .
H35 H 0.3124 -0.0231 0.3052 0.111 Uiso 1 1 calc R . .
C36 C 0.2470(10) -0.1356(8) 0.3605(6) 0.120(3) Uani 1 1 d . . .
H36 H 0.3212 -0.1610 0.3703 0.144 Uiso 1 1 calc R . .
C37 C 0.1446(13) -0.1787(8) 0.3843(6) 0.137(4) Uani 1 1 d . . .
H37 H 0.1484 -0.2335 0.4108 0.164 Uiso 1 1 calc R . .
C38 C 0.0357(13) -0.1418(9) 0.3696(7) 0.145(5) Uani 1 1 d . . .
H38 H -0.0346 -0.1716 0.3862 0.173 Uiso 1 1 calc R . .
C39 C 0.0290(8) -0.0609(7) 0.3303(5) 0.101(3) Uani 1 1 d . . .
H39 H -0.0458 -0.0365 0.3203 0.122 Uiso 1 1 calc R . .
C40 C 0.2687(5) -0.0152(4) 0.1062(3) 0.0471(12) Uani 1 1 d . . .
C41 C 0.1439(6) -0.0530(4) 0.1047(3) 0.0591(15) Uani 1 1 d . . .
H41 H 0.0876 -0.0077 0.1076 0.071 Uiso 1 1 calc R . .
C42 C 0.1027(7) -0.1580(5) 0.0989(4) 0.0717(18) Uani 1 1 d . . .
H42 H 0.0184 -0.1828 0.0970 0.086 Uiso 1 1 calc R . .
C43 C 0.1837(8) -0.2250(5) 0.0958(4) 0.078(2) Uani 1 1 d . . .
H43 H 0.1554 -0.2953 0.0927 0.094 Uiso 1 1 calc R . .
C44 C 0.3072(8) -0.1888(5) 0.0974(4) 0.080(2) Uani 1 1 d . . .
H44 H 0.3625 -0.2350 0.0945 0.096 Uiso 1 1 calc R . .
C45 C 0.3508(6) -0.0848(4) 0.1033(4) 0.0611(15) Uani 1 1 d . . .
H45 H 0.4353 -0.0610 0.1054 0.073 Uiso 1 1 calc R . .
C46 C 0.4920(5) 0.1351(4) 0.1335(3) 0.0482(13) Uani 1 1 d . . .
C47 C 0.5384(6) 0.1196(5) 0.2044(4) 0.0613(16) Uani 1 1 d . . .
H47 H 0.4840 0.1025 0.2361 0.074 Uiso 1 1 calc R . .
C48 C 0.6661(6) 0.1298(5) 0.2277(4) 0.077(2) Uani 1 1 d . . .
H48 H 0.6971 0.1173 0.2747 0.092 Uiso 1 1 calc R . .
C49 C 0.7476(6) 0.1582(5) 0.1817(5) 0.083(2) Uani 1 1 d . . .
H49 H 0.8334 0.1660 0.1979 0.099 Uiso 1 1 calc R . .
C50 C 0.7017(6) 0.1748(5) 0.1124(5) 0.080(2) Uani 1 1 d . . .
H50 H 0.7567 0.1950 0.0817 0.097 Uiso 1 1 calc R . .
C51 C 0.5740(5) 0.1620(5) 0.0871(4) 0.0622(16) Uani 1 1 d . . .
H51 H 0.5437 0.1715 0.0393 0.075 Uiso 1 1 calc R . .
C52 C 0.2927(5) 0.1402(4) 0.0122(3) 0.0431(12) Uani 1 1 d . . .
C53 C 0.3353(6) 0.2353(4) -0.0064(3) 0.0546(14) Uani 1 1 d . . .
H53 H 0.3777 0.2887 0.0302 0.066 Uiso 1 1 calc R . .
C54 C 0.3155(7) 0.2515(5) -0.0786(3) 0.0680(17) Uani 1 1 d . . .
H54 H 0.3462 0.3152 -0.0906 0.082 Uiso 1 1 calc R . .
C55 C 0.2502(7) 0.1735(5) -0.1333(3) 0.0694(18) Uani 1 1 d . . .
H55 H 0.2374 0.1843 -0.1823 0.083 Uiso 1 1 calc R . .
C56 C 0.2043(7) 0.0797(5) -0.1149(4) 0.0692(18) Uani 1 1 d . . .
H56 H 0.1581 0.0276 -0.1513 0.083 Uiso 1 1 calc R . .
C57 C 0.2263(6) 0.0627(4) -0.0432(3) 0.0569(15) Uani 1 1 d . . .
H57 H 0.1964 -0.0015 -0.0315 0.068 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C32 1.888(6) . ?
Ru O3 2.102(3) . ?
Ru C4 2.233(5) . ?
Ru C3 2.235(5) . ?
Ru C5 2.249(5) . ?
Ru C2 2.288(5) . ?
Ru C1 2.300(5) . ?
Ru P 2.3362(14) . ?
P C52 1.828(5) . ?
P C46 1.833(5) . ?
P C40 1.833(5) . ?
O1 C1 1.357(6) . ?
O2 C32 1.115(6) . ?
O3 C33 1.282(6) . ?
O4 C33 1.238(7) . ?
C1 C2 1.423(7) . ?
C1 C5 1.435(7) . ?
C2 C3 1.457(7) . ?
C2 C6 1.462(7) . ?
C3 C4 1.417(7) . ?
C3 C12 1.496(7) . ?
C4 C5 1.449(7) . ?
C4 C19 1.491(7) . ?
C5 C26 1.489(7) . ?
C6 C11 1.384(8) . ?
C6 C7 1.408(8) . ?
C7 C8 1.367(9) . ?
C8 C9 1.368(11) . ?
C9 C10 1.374(11) . ?
C10 C11 1.400(9) . ?
C12 C17 1.372(8) . ?
C12 C13 1.382(8) . ?
C13 C14 1.385(9) . ?
C14 C15 1.388(11) . ?
C15 C16 1.371(9) . ?
C15 C18 1.521(9) . ?
C16 C17 1.381(8) . ?
C19 C24 1.377(8) . ?
C19 C20 1.382(7) . ?
C20 C21 1.381(8) . ?
C21 C22 1.374(8) . ?
C22 C23 1.377(9) . ?
C22 C25 1.513(8) . ?
C23 C24 1.383(8) . ?
C26 C27 1.391(7) . ?
C26 C31 1.393(8) . ?
C27 C28 1.376(8) . ?
C28 C29 1.357(9) . ?
C29 C30 1.383(9) . ?
C30 C31 1.381(8) . ?
C33 C34 1.505(8) . ?
C34 C35 1.368(10) . ?
C34 C39 1.375(10) . ?
C35 C36 1.392(11) . ?
C36 C37 1.350(15) . ?
C37 C38 1.364(16) . ?
C38 C39 1.376(13) . ?
C40 C41 1.384(8) . ?
C40 C45 1.389(8) . ?
C41 C42 1.385(8) . ?
C42 C43 1.355(10) . ?
C43 C44 1.366(10) . ?
C44 C45 1.377(9) . ?
C46 C51 1.384(8) . ?
C46 C47 1.386(9) . ?
C47 C48 1.385(9) . ?
C48 C49 1.379(11) . ?
C49 C50 1.364(11) . ?
C50 C51 1.387(9) . ?
C52 C53 1.383(7) . ?
C52 C57 1.389(7) . ?
C53 C54 1.373(8) . ?
C54 C55 1.382(9) . ?
C55 C56 1.377(9) . ?
C56 C57 1.369(9) . ?
