#------------------------------------------------------------------------------
#$Date: 2015-03-07 19:19:46 +0200 (Sat, 07 Mar 2015) $
#$Revision: 133623 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062324.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_4062324
loop_
_publ_author_name
'Cadierno, Victorio'
'Crochet, Pascale'
'Díez, Josefina'
'García-Garrido, Sergio E.'
'Gimeno, José'
_publ_section_title
;
An Easy Entry to Dimers [{RuX(μ-X)(CO)(P⌒P)}2] (X = Cl, Br;
P⌒P = 1,1‘-Bis(diphenylphosphino)ferrocene,
1,1‘-Bis(diisopropylphosphino)ferrocene) from
η³-Allyl-Ruthenium(II) Derivatives [RuX(η³-2-C3H4R)(CO)(P⌒P)]
(R = H, Me): Efficient Catalyst Precursors in Transfer
Hydrogenation of Ketones
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5226
_journal_page_last               5234
_journal_paper_doi               10.1021/om030530e
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C70 H56 Cl4 Fe2 O2 P4 Ru2, 4(C H2 Cl2)'
_chemical_formula_sum            'C74 H64 Cl12 Fe2 O2 P4 Ru2'
_chemical_formula_weight         1848.37
_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                90.154(4)
_cell_angle_beta                 103.397(3)
_cell_angle_gamma                113.446(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3336(7)
_cell_length_b                   12.7635(7)
_cell_length_c                   13.2492(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1850.86(18)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.658
_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               4062324
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
C18 C 0.3673(4) 0.2546(3) 0.7349(3) 0.0324(9) Uani 1 1 d . . .
H18 H 0.3604 0.2855 0.7955 0.039 Uiso 1 1 calc R . .
C5 C 0.6229(3) 0.5513(3) 0.5931(3) 0.0283(8) Uani 1 1 d . . .
H5 H 0.5543 0.5653 0.5924 0.034 Uiso 1 1 calc R . .
C24 C 0.6266(4) 0.8682(3) 0.9705(3) 0.0311(8) Uani 1 1 d . . .
H24 H 0.5449 0.8353 0.9337 0.037 Uiso 1 1 calc R . .
C25 C 0.6641(4) 0.9487(3) 1.0564(3) 0.0354(9) Uani 1 1 d . . .
H25 H 0.6079 0.9705 1.0763 0.042 Uiso 1 1 calc R . .
C13 C 0.9086(4) 0.3657(4) 0.9134(3) 0.0358(9) Uani 1 1 d . . .
H13 H 0.9931 0.4054 0.9315 0.043 Uiso 1 1 calc R . .
C20 C 0.2791(4) 0.1089(4) 0.5875(3) 0.0371(9) Uani 1 1 d . . .
H20 H 0.2141 0.0444 0.5493 0.045 Uiso 1 1 calc R . .
C16 C 0.6566(4) 0.2468(3) 0.8585(3) 0.0333(9) Uani 1 1 d . . .
H16 H 0.5722 0.2066 0.8412 0.040 Uiso 1 1 calc R . .
C1 C 0.6745(3) 0.4927(3) 0.6689(3) 0.0263(8) Uani 1 1 d . . .
C27 C 0.8696(4) 0.9654(4) 1.0822(3) 0.0389(10) Uani 1 1 d . . .
H27 H 0.9510 0.9979 1.1198 0.047 Uiso 1 1 calc R . .
C14 C 0.8563(4) 0.2507(4) 0.9294(3) 0.0411(10) Uani 1 1 d . . .
H14 H 0.9054 0.2131 0.9579 0.049 Uiso 1 1 calc R . .
C17 C 0.4743(4) 0.3050(3) 0.7025(3) 0.0271(8) Uani 1 1 d . . .
C19 C 0.2702(4) 0.1580(4) 0.6773(3) 0.0366(9) Uani 1 1 d . . .
H19 H 0.1985 0.1259 0.6991 0.044 Uiso 1 1 calc R . .
C3 C 0.7901(4) 0.5469(3) 0.5481(3) 0.0322(9) Uani 1 1 d . . .
H3 H 0.8503 0.5579 0.5129 0.039 Uiso 1 1 calc R . .
C4 C 0.6943(4) 0.5841(3) 0.5193(3) 0.0337(9) Uani 1 1 d . . .
H4 H 0.6806 0.6234 0.4620 0.040 Uiso 1 1 calc R . .
C22 C 0.4832(4) 0.2544(3) 0.6123(3) 0.0309(8) Uani 1 1 d . . .
H22 H 0.5549 0.2862 0.5902 0.037 Uiso 1 1 calc R . .
C15 C 0.7303(4) 0.1923(4) 0.9025(3) 0.0406(10) Uani 1 1 d . . .
H15 H 0.6949 0.1156 0.9142 0.049 Uiso 1 1 calc R . .
C8 C 0.9691(4) 0.7638(3) 0.7500(3) 0.0319(8) Uani 1 1 d . . .
H8 H 1.0407 0.7531 0.7570 0.038 Uiso 1 1 calc R . .
C2 C 0.7791(4) 0.4905(3) 0.6390(3) 0.0296(8) Uani 1 1 d . . .
H2 H 0.8303 0.4575 0.6737 0.036 Uiso 1 1 calc R . .
C7 C 0.8897(3) 0.7268(3) 0.8164(3) 0.0290(8) Uani 1 1 d . . .
H7 H 0.8999 0.6874 0.8744 0.035 Uiso 1 1 calc R . .
C26 C 0.7850(4) 0.9958(4) 1.1116(3) 0.0398(10) Uani 1 1 d . . .
H26 H 0.8098 1.0487 1.1695 0.048 Uiso 1 1 calc R . .
C12 C 0.8354(4) 0.4218(4) 0.8706(3) 0.0317(8) Uani 1 1 d . . .
H12 H 0.8711 0.4996 0.8624 0.038 Uiso 1 1 calc R . .
C10 C 0.8125(4) 0.8187(3) 0.6882(3) 0.0293(8) Uani 1 1 d . . .
H10 H 0.7631 0.8502 0.6476 0.035 Uiso 1 1 calc R . .
C29 C 0.5643(4) 0.7822(3) 0.7331(3) 0.0272(8) Uani 1 1 d . . .
C23 C 0.7110(4) 0.8367(3) 0.9395(3) 0.0283(8) Uani 1 1 d . . .
C30 C 0.4570(4) 0.7105(4) 0.6613(3) 0.0299(8) Uani 1 1 d . . .
H30 H 0.4329 0.6314 0.6580 0.036 Uiso 1 1 calc R . .
C28 C 0.8321(4) 0.8852(3) 0.9954(3) 0.0332(9) Uani 1 1 d . . .
H28 H 0.8889 0.8646 0.9752 0.040 Uiso 1 1 calc R . .
C9 C 0.9217(4) 0.8201(3) 0.6705(3) 0.0345(9) Uani 1 1 d . . .
H9 H 0.9563 0.8522 0.6165 0.041 Uiso 1 1 calc R . .
C6 C 0.7903(4) 0.7606(3) 0.7790(3) 0.0276(8) Uani 1 1 d . . .
C35 C 0.4111(5) 0.5005(4) 0.7978(3) 0.0337(9) Uani 1 1 d . . .
C21 C 0.3869(4) 0.1580(4) 0.5559(3) 0.0354(9) Uani 1 1 d . . .
H21 H 0.3943 0.1256 0.4964 0.042 Uiso 1 1 calc R . .
C34 C 0.5990(4) 0.9010(3) 0.7339(3) 0.0345(9) Uani 1 1 d . . .
H34 H 0.6712 0.9505 0.7799 0.041 Uiso 1 1 calc R . .
C31 C 0.3857(4) 0.7557(4) 0.5947(3) 0.0363(9) Uani 1 1 d . . .
H31 H 0.3146 0.7069 0.5471 0.044 Uiso 1 1 calc R . .
C11 C 0.7076(4) 0.3618(3) 0.8395(3) 0.0286(8) Uani 1 1 d . . .
C37 C 0.9900(7) 0.2538(5) 0.6859(5) 0.0783(19) Uani 1 1 d . . .
H37A H 1.0782 0.2825 0.7002 0.094 Uiso 1 1 calc R . .
H37B H 0.9706 0.2921 0.7379 0.094 Uiso 1 1 calc R . .
C32 C 0.4200(4) 0.8726(4) 0.5989(3) 0.0414(10) Uani 1 1 d . . .
H32 H 0.3709 0.9026 0.5557 0.050 Uiso 1 1 calc R . .
C33 C 0.5283(4) 0.9456(4) 0.6681(3) 0.0398(10) Uani 1 1 d . . .
H33 H 0.5529 1.0247 0.6698 0.048 Uiso 1 1 calc R . .
C36 C 0.7939(6) 0.3700(4) 0.1510(4) 0.0548(13) Uani 1 1 d . . .
H36A H 0.7410 0.4084 0.1236 0.066 Uiso 1 1 calc R . .
H36B H 0.8383 0.3683 0.0999 0.066 Uiso 1 1 calc R . .
Cl1 Cl 0.50032(8) 0.37618(7) 0.98190(6) 0.0276(2) Uani 1 1 d . . .
Cl2 Cl 0.76756(9) 0.60102(8) 1.01314(7) 0.0357(2) Uani 1 1 d . . .
P1 P 0.60961(9) 0.43134(8) 0.77540(7) 0.0244(2) Uani 1 1 d . . .
P2 P 0.65633(9) 0.72631(8) 0.82851(7) 0.0249(2) Uani 1 1 d . . .
Cl4 Cl 0.89796(12) 0.44755(11) 0.26783(13) 0.0660(4) Uani 1 1 d . . .
Cl3 Cl 0.70472(11) 0.22925(11) 0.17059(9) 0.0501(3) Uani 1 1 d . . .
Fe1 Fe 0.79623(5) 0.65455(5) 0.66812(4) 0.02592(16) Uani 1 1 d . . .
O1 O 0.3221(3) 0.4737(3) 0.7505(2) 0.0402(7) Uani 1 1 d . . .
Cl6 Cl 0.93222(16) 0.28642(15) 0.56095(14) 0.0832(5) Uani 1 1 d . . .
Cl5 Cl 0.92928(19) 0.10656(13) 0.69564(16) 0.0920(6) Uani 1 1 d . . .
Ru1 Ru 0.56964(2) 0.54426(2) 0.886566(19) 0.02325(12) Uani 1 1 d . . .
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
C18 C17 1.387(15) . ?
C18 C19 1.39(5) . ?
C18 H18 0.9300 . ?
C5 C4 1.42(2) . ?
C5 C1 1.43(4) . ?
C5 Fe1 2.02(5) . ?
C5 H5 0.9300 . ?
C24 C25 1.39(6) . ?
C24 C23 1.395(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9300 . ?
C13 C14 1.387(17) . ?
C13 C12 1.39(2) . ?
C13 H13 0.9300 . ?
C20 C21 1.389(15) . ?
C20 C19 1.39(4) . ?
C20 H20 0.9300 . ?
C16 C15 1.38(2) . ?
C16 C11 1.396(19) . ?
C16 H16 0.9300 . ?
C1 C2 1.445(5) . ?
C1 P1 1.81(4) . ?
C1 Fe1 2.016(4) . ?
C27 C26 1.379(10) . ?
C27 C28 1.40(6) . ?
C27 H27 0.9300 . ?
C14 C15 1.386(15) . ?
C14 H14 0.9300 . ?
C17 C22 1.41(4) . ?
C17 P1 1.85(6) . ?
C19 H19 0.9300 . ?
C3 C2 1.41(4) . ?
C3 C4 1.416(11) . ?
C3 Fe1 2.07(7) . ?
C3 H3 0.9300 . ?
C4 Fe1 2.06(6) . ?
C4 H4 0.9300 . ?
C22 C21 1.38(5) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C8 C7 1.41(2) . ?
C8 C9 1.42(4) . ?
C8 Fe1 2.06(5) . ?
C8 H8 0.9300 . ?
C2 Fe1 2.05(3) . ?
C2 H2 0.9300 . ?
C7 C6 1.440(12) . ?
C7 Fe1 2.04(6) . ?
C7 H7 0.9300 . ?
C26 H26 0.9300 . ?
C12 C11 1.407(17) . ?
C12 H12 0.9300 . ?
C10 C9 1.413(6) . ?
C10 C6 1.44(4) . ?
C10 Fe1 2.035(19) . ?
C10 H10 0.9300 . ?
C29 C30 1.40(4) . ?
C29 C34 1.401(6) . ?
C29 P2 1.84(3) . ?
C23 C28 1.38(2) . ?
C23 P2 1.84(8) . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C28 H28 0.9300 . ?
C9 Fe1 2.058(5) . ?
C9 H9 0.9300 . ?
C6 P2 1.811(12) . ?
C6 Fe1 2.03(7) . ?
C35 O1 1.048(15) . ?
C35 Ru1 1.89(2) . ?
C21 H21 0.9300 . ?
C34 C33 1.37(3) . ?
C34 H34 0.9300 . ?
C31 C32 1.376(8) . ?
C31 H31 0.9300 . ?
C11 P1 1.83(3) . ?
C37 Cl5 1.741(11) . ?
C37 Cl6 1.76(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C32 C33 1.39(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C36 Cl3 1.751(19) . ?
C36 Cl4 1.76(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Cl1 Ru1 2.44(8) . ?
Cl1 Ru1 2.49(5) 2_667 ?
Cl2 Ru1 2.45(3) . ?
P1 Ru1 2.32(6) . ?
P2 Ru1 2.35(5) . ?
Ru1 Cl1 2.49(5) 2_667 ?
