#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062141.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_4062141
loop_
_publ_author_name
'Becker, Eva'
'Mereiter, Kurt'
'Puchberger, Michael'
'Schmid, Roland'
'Kirchner, Karl'
'Doppiu, Angelino'
'Salzer, Albrecht'
_publ_section_title
;
A Novel [2+2+1] Cyclotrimerization of Alkynes mediated by Bidentate
 Cyclopentadienyl-Phosphine Ruthenium Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C43 H36 P Ru 1+, F6 P 1-, C3 H6 O'
_chemical_formula_sum            'C46 H42 F6 O P2 Ru'
_chemical_formula_weight         887.81
_chemical_name_common
;
[Ru(eta5-C5H4CH2CH2PPh2-kappa1C-CH-eta4-C5Ph3H2)]PF6.(CH3)2CO,
compound 4a.(CH3)2CO
;
_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                90.00
_cell_angle_beta                 105.736(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.927(2)
_cell_length_b                   15.616(3)
_cell_length_c                   19.552(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4093.1(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.441
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062141
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_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 0.174506(10) 0.573029(8) 0.130096(7) 0.01619(4) Uani 1 1 d . . .
P1 P 0.40751(3) 0.64483(3) 0.19104(2) 0.01798(9) Uani 1 1 d . . .
C1 C 0.16571(13) 0.70877(11) 0.15506(10) 0.0213(3) Uani 1 1 d . . .
C2 C 0.09780(14) 0.69250(12) 0.08654(10) 0.0251(4) Uani 1 1 d . . .
H2 H 0.0988 0.7204 0.0407 0.030 Uiso 1 1 calc R . .
C3 C 0.02508(14) 0.63336(13) 0.09677(11) 0.0279(4) Uani 1 1 d . . .
H3 H -0.0334 0.6115 0.0589 0.033 Uiso 1 1 calc R . .
C4 C 0.04737(14) 0.61335(12) 0.17021(11) 0.0259(4) Uani 1 1 d . . .
H4 H 0.0072 0.5753 0.1930 0.031 Uiso 1 1 calc R . .
C5 C 0.13391(13) 0.66022(12) 0.20628(10) 0.0221(3) Uani 1 1 d . . .
H5 H 0.1647 0.6612 0.2588 0.027 Uiso 1 1 calc R . .
C6 C 0.25382(14) 0.76779(12) 0.16908(11) 0.0259(4) Uani 1 1 d . . .
H6A H 0.2353 0.8235 0.1860 0.031 Uiso 1 1 calc R . .
H6B H 0.2716 0.7781 0.1241 0.031 Uiso 1 1 calc R . .
C7 C 0.34485(14) 0.73202(12) 0.22423(10) 0.0251(4) Uani 1 1 d . . .
H7A H 0.3235 0.7111 0.2656 0.030 Uiso 1 1 calc R . .
H7B H 0.3932 0.7790 0.2409 0.030 Uiso 1 1 calc R . .
C8 C 0.32564(12) 0.58785(10) 0.11967(9) 0.0171(3) Uani 1 1 d . . .
H8 H 0.3256 0.6128 0.0725 0.021 Uiso 1 1 calc R . .
C9 C 0.31980(12) 0.48917(11) 0.11676(9) 0.0173(3) Uani 1 1 d . . .
C10 C 0.21936(12) 0.48311(11) 0.05751(9) 0.0182(3) Uani 1 1 d . . .
C11 C 0.14477(13) 0.44501(11) 0.08376(10) 0.0206(3) Uani 1 1 d . . .
H11 H 0.0787 0.4243 0.0540 0.025 Uiso 1 1 calc R . .
C12 C 0.18005(13) 0.43720(10) 0.15952(9) 0.0187(3) Uani 1 1 d . . .
C13 C 0.27800(13) 0.47104(10) 0.18008(9) 0.0178(3) Uani 1 1 d . . .
H13 H 0.3194 0.4734 0.2306 0.021 Uiso 1 1 calc R . .
C14 C 0.50535(13) 0.69893(12) 0.16294(10) 0.0228(4) Uani 1 1 d . . .
C15 C 0.59320(15) 0.72237(13) 0.21380(11) 0.0296(4) Uani 1 1 d . . .
H15 H 0.6039 0.7048 0.2618 0.035 Uiso 1 1 calc R . .
C16 C 0.66442(16) 0.77111(15) 0.19437(13) 0.0373(5) Uani 1 1 d . . .
H16 H 0.7242 0.7865 0.2290 0.045 Uiso 1 1 calc R . .
C17 C 0.64890(18) 0.79743(16) 0.12478(13) 0.0430(6) Uani 1 1 d . . .
H17 H 0.6976 0.8314 0.1117 0.052 Uiso 1 1 calc R . .
C18 C 0.5629(2) 0.77448(17) 0.07443(13) 0.0468(6) Uani 1 1 d . . .
H18 H 0.5528 0.7924 0.0266 0.056 Uiso 1 1 calc R . .
C19 C 0.49059(17) 0.72512(15) 0.09301(11) 0.0350(5) Uani 1 1 d . . .
H19 H 0.4314 0.7094 0.0580 0.042 Uiso 1 1 calc R . .
C20 C 0.46756(14) 0.57822(12) 0.26580(10) 0.0246(4) Uani 1 1 d . . .
C21 C 0.43152(17) 0.57199(14) 0.32577(11) 0.0324(4) Uani 1 1 d . . .
H21 H 0.3752 0.6046 0.3287 0.039 Uiso 1 1 calc R . .
C22 C 0.4788(2) 0.51747(17) 0.38120(13) 0.0498(7) Uani 1 1 d . . .
H22 H 0.4544 0.5127 0.4219 0.060 Uiso 1 1 calc R . .
C23 C 0.5614(2) 0.47029(18) 0.37715(15) 0.0589(8) Uani 1 1 d . . .
H23 H 0.5936 0.4335 0.4151 0.071 Uiso 1 1 calc R . .
C24 C 0.5966(2) 0.47668(16) 0.31822(15) 0.0509(7) Uani 1 1 d . . .
H24 H 0.6533 0.4442 0.3159 0.061 Uiso 1 1 calc R . .
C25 C 0.55064(16) 0.53003(13) 0.26200(12) 0.0343(5) Uani 1 1 d . . .
H25 H 0.5754 0.5337 0.2214 0.041 Uiso 1 1 calc R . .
C26 C 0.40464(13) 0.43346(11) 0.10833(9) 0.0202(3) Uani 1 1 d . . .
C27 C 0.40152(15) 0.34593(12) 0.12153(10) 0.0255(4) Uani 1 1 d . . .
H27 H 0.3474 0.3226 0.1363 0.031 Uiso 1 1 calc R . .
C28 C 0.47742(17) 0.29277(14) 0.11304(11) 0.0336(5) Uani 1 1 d . . .
H28 H 0.4746 0.2331 0.1217 0.040 Uiso 1 1 calc R . .
C29 C 0.55683(16) 0.32579(15) 0.09211(11) 0.0352(5) Uani 1 1 d . . .
H29 H 0.6092 0.2893 0.0874 0.042 Uiso 1 1 calc R . .
C30 C 0.55959(15) 0.41275(15) 0.07796(11) 0.0334(5) Uani 1 1 d . . .
H30 H 0.6136 0.4358 0.0629 0.040 Uiso 1 1 calc R . .
C31 C 0.48349(14) 0.46612(13) 0.08573(10) 0.0260(4) Uani 1 1 d . . .
H31 H 0.4854 0.5255 0.0755 0.031 Uiso 1 1 calc R . .
C32 C 0.21338(13) 0.49345(12) -0.01921(9) 0.0210(3) Uani 1 1 d . . .
C33 C 0.17677(15) 0.56705(14) -0.05726(10) 0.0289(4) Uani 1 1 d . . .
H33 H 0.1563 0.6140 -0.0338 0.035 Uiso 1 1 calc R . .
C34 C 0.16983(17) 0.57262(17) -0.12963(11) 0.0381(5) Uani 1 1 d . . .
H34 H 0.1449 0.6234 -0.1551 0.046 Uiso 1 1 calc R . .
C35 C 0.19908(18) 0.50456(17) -0.16426(11) 0.0405(5) Uani 1 1 d . . .
H35 H 0.1935 0.5082 -0.2137 0.049 Uiso 1 1 calc R . .
C36 C 0.23639(19) 0.43112(16) -0.12717(12) 0.0397(5) Uani 1 1 d . . .
H36 H 0.2567 0.3844 -0.1511 0.048 Uiso 1 1 calc R . .
C37 C 0.24432(16) 0.42539(14) -0.05464(11) 0.0305(4) Uani 1 1 d . . .
H37 H 0.2708 0.3750 -0.0292 0.037 Uiso 1 1 calc R . .
C38 C 0.12675(13) 0.39948(11) 0.20775(10) 0.0196(3) Uani 1 1 d . . .
C39 C 0.07051(14) 0.32534(12) 0.18783(11) 0.0263(4) Uani 1 1 d . . .
H39 H 0.0628 0.3016 0.1419 0.032 Uiso 1 1 calc R . .
C40 C 0.02588(16) 0.28618(14) 0.23494(12) 0.0343(5) Uani 1 1 d . . .
H40 H -0.0115 0.2351 0.2215 0.041 Uiso 1 1 calc R . .
C41 C 0.03569(17) 0.32138(15) 0.30178(12) 0.0361(5) Uani 1 1 d . . .
H41 H 0.0049 0.2945 0.3339 0.043 Uiso 1 1 calc R . .
C42 C 0.09039(16) 0.39562(14) 0.32141(11) 0.0311(4) Uani 1 1 d . . .
H42 H 0.0963 0.4202 0.3668 0.037 Uiso 1 1 calc R . .
C43 C 0.13671(15) 0.43431(12) 0.27490(10) 0.0251(4) Uani 1 1 d . . .
H43 H 0.1753 0.4847 0.2889 0.030 Uiso 1 1 calc R . .
P2 P 0.21023(19) 0.65190(14) 0.44316(9) 0.0374(4) Uani 0.758(7) 1 d PD A 1
F1 F 0.2337(3) 0.6966(3) 0.37609(15) 0.0590(12) Uani 0.758(7) 1 d PD A 1
F2 F 0.1905(4) 0.6104(2) 0.51212(19) 0.0922(14) Uani 0.758(7) 1 d PD A 1
F3 F 0.1069(2) 0.7063(3) 0.43024(17) 0.0722(10) Uani 0.758(7) 1 d PD A 1
F4 F 0.3136(4) 0.6065(4) 0.45728(19) 0.137(3) Uani 0.758(7) 1 d PD A 1
F5 F 0.2631(2) 0.7302(2) 0.49193(12) 0.0658(11) Uani 0.758(7) 1 d PD A 1
F6 F 0.1504(5) 0.5802(3) 0.3934(2) 0.116(2) Uani 0.758(7) 1 d PD A 1
P2' P 0.1974(5) 0.6409(4) 0.4368(3) 0.045(2) Uiso 0.242(7) 1 d PD A 2
F1' F 0.2439(12) 0.6848(10) 0.3806(8) 0.091(7) Uiso 0.242(7) 1 d PD A 2
F2' F 0.1519(8) 0.5977(8) 0.4918(6) 0.077(4) Uiso 0.242(7) 1 d PD A 2
F3' F 0.1387(7) 0.7232(6) 0.4364(5) 0.050(2) Uiso 0.242(7) 1 d PD A 2
F4' F 0.2621(8) 0.5567(6) 0.4392(6) 0.078(3) Uiso 0.242(7) 1 d PD A 2
F5' F 0.2879(6) 0.6790(7) 0.4987(4) 0.059(2) Uiso 0.242(7) 1 d PD A 2
F6' F 0.1190(7) 0.6017(7) 0.3734(5) 0.050(2) Uiso 0.242(7) 1 d PD A 2
O O 0.7620(3) 0.6789(3) 0.3624(2) 0.1367(15) Uani 1 1 d . . .
C44 C 0.8172(3) 0.6377(3) 0.4040(2) 0.0848(12) Uani 1 1 d . . .
C45 C 0.8765(5) 0.5698(5) 0.3802(4) 0.173(3) Uani 1 1 d . . .
H45A H 0.8607 0.5699 0.3282 0.260 Uiso 1 1 calc R . .
H45B H 0.8599 0.5138 0.3966 0.260 Uiso 1 1 calc R . .
H45C H 0.9479 0.5811 0.4003 0.260 Uiso 1 1 calc R . .
C46 C 0.8275(10) 0.6505(7) 0.4771(4) 0.305(8) Uani 1 1 d . . .
H46A H 0.7835 0.6972 0.4832 0.457 Uiso 1 1 calc R . .
H46B H 0.8968 0.6653 0.5010 0.457 Uiso 1 1 calc R . .
H46C H 0.8092 0.5978 0.4978 0.457 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 C8 2.1814(17) . ?
Ru C1 2.1861(18) . ?
Ru C11 2.1876(17) . ?
Ru C13 2.1921(17) . ?
Ru C12 2.1937(17) . ?
Ru C5 2.2021(17) . ?
Ru C2 2.2031(18) . ?
Ru C10 2.2040(17) . ?
Ru C4 2.2135(18) . ?
Ru C3 2.2152(19) . ?
Ru C9 2.4826(17) . ?
P1 C8 1.7822(17) . ?
P1 C20 1.8042(19) . ?
P1 C14 1.8106(19) . ?
P1 C7 1.8286(19) . ?
C1 C5 1.419(3) . ?
C1 C2 1.438(3) . ?
C1 C6 1.499(3) . ?
C2 C3 1.424(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.419(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.423(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.530(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.543(2) . ?
C8 H8 1.0000 . ?
C9 C26 1.512(2) . ?
C9 C13 1.531(2) . ?
C9 C10 1.558(2) . ?
C10 C11 1.409(2) . ?
C10 C32 1.488(2) . ?
C11 C12 1.434(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.416(2) . ?
C12 C38 1.472(2) . ?
C13 H13 1.0000 . ?
C14 C19 1.388(3) . ?
C14 C15 1.400(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.399(3) . ?
C20 C25 1.399(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.387(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.389(3) . ?
C32 C37 1.399(3) . ?
C33 C34 1.395(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.393(2) . ?
C38 C43 1.393(3) . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
P2 F4 1.562(3) . ?
P2 F6 1.567(4) . ?
P2 F2 1.586(3) . ?
P2 F1 1.596(3) . ?
P2 F5 1.602(3) . ?
P2 F3 1.630(4) . ?
P2' F3' 1.523(11) . ?
P2' F6' 1.540(11) . ?
P2' F2' 1.544(12) . ?
P2' F1' 1.577(15) . ?
P2' F4' 1.587(11) . ?
P2' F5' 1.606(9) . ?
O C44 1.151(5) . ?
C44 C46 1.412(7) . ?
C44 C45 1.494(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
