#------------------------------------------------------------------------------
#$Date: 2019-10-02 11:40:34 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060433.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_4060433
loop_
_publ_author_name
'Baratta, Walter'
'Herdtweck, Eberhardt'
'Siega, Katia'
'Toniutti, Micaela'
'Rigo, Pierluigi'
_publ_section_title
;
 2-(Aminomethyl)pyridine--Phosphine Ruthenium(II) Complexes:
 Novel Highly Active Transfer Hydrogenation Catalysts
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1660
_journal_page_last               1669
_journal_paper_doi               10.1021/om0491701
_journal_volume                  24
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C42 H52 Cl2 Fe N2 P2 Ru, 2(C H Cl3), '
_chemical_formula_sum            'C44 H54 Cl8 Fe N2 P2 Ru'
_chemical_formula_weight         1113.35
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.7930(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2361(2)
_cell_length_b                   14.6588(1)
_cell_length_c                   14.6304(1)
_cell_measurement_temperature    173(1)
_cell_volume                     4795.20(6)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.542
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4060433
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ru Ru Uani 0.24678(1) 0.01271(1) 0.34046(1) 1.000 0.0195(1) . .
Fe Fe Uani 0.13904(2) -0.00379(3) -0.01135(3) 1.000 0.0258(1) . .
Cl1 Cl Uani 0.24466(3) -0.12950(5) 0.43357(5) 1.000 0.0302(2) . .
Cl2 Cl Uani 0.30583(3) -0.06738(5) 0.25135(5) 1.000 0.0272(2) . .
P1 P Uani 0.15762(3) -0.02591(5) 0.23673(5) 1.000 0.0193(2) . .
P2 P Uani 0.25597(3) 0.14430(5) 0.25818(5) 1.000 0.0216(2) . .
N1 N Uani 0.32294(10) 0.04247(16) 0.45652(17) 1.000 0.0286(8) . .
N2 N Uani 0.20821(12) 0.06981(19) 0.44183(18) 1.000 0.0283(8) . .
C1 C Uani 0.37748(11) 0.0064(3) 0.4706(2) 1.000 0.0358(9) . .
C2 C Uani 0.42361(14) 0.0256(3) 0.5506(2) 1.000 0.0550(13) . .
C3 C Uani 0.41253(18) 0.0848(3) 0.6180(3) 1.000 0.0612(14) . .
C4 C Uani 0.35687(17) 0.1195(3) 0.6058(2) 1.000 0.0530(13) . .
C5 C Uani 0.31190(15) 0.0962(2) 0.5253(2) 1.000 0.0358(10) . .
C6 C Uani 0.24974(15) 0.1312(2) 0.5086(2) 1.000 0.0381(10) . .
C11 C Uani 0.13645(11) 0.03141(17) 0.12341(18) 1.000 0.0208(8) . .
C12 C Uani 0.07752(12) 0.03151(19) 0.05685(18) 1.000 0.0256(9) . .
C13 C Uani 0.07687(13) 0.0955(2) -0.0151(2) 1.000 0.0298(9) . .
C14 C Uani 0.13487(12) 0.1344(2) 0.0027(2) 1.000 0.0255(8) . .
C15 C Uani 0.17202(12) 0.09572(18) 0.08720(19) 1.000 0.0218(8) . .
C16 C Uani 0.23808(12) 0.11574(19) 0.12850(19) 1.000 0.0232(8) . .
C17 C Uani 0.26065(13) 0.1801(2) 0.0632(2) 1.000 0.0320(9) . .
C21 C Uani 0.19526(17) -0.1119(3) -0.0064(3) 1.000 0.0472(11) . .
C22 C Uani 0.13583(18) -0.1401(2) -0.0394(2) 1.000 0.0461(13) . .
C23 C Uani 0.10846(18) -0.0916(3) -0.1229(2) 1.000 0.0487(11) . .
C24 C Uani 0.1516(2) -0.0324(3) -0.1411(3) 1.000 0.0542(14) . .
C25 C Uani 0.20516(19) -0.0453(3) -0.0696(3) 1.000 0.0564(16) . .
C31 C Uani 0.13908(12) -0.14631(19) 0.20365(19) 1.000 0.0247(8) . .
C32 C Uani 0.18439(14) -0.2096(2) 0.2056(2) 1.000 0.0299(9) . .
C33 C Uani 0.16943(16) -0.2984(2) 0.1744(2) 1.000 0.0406(11) . .
C34 C Uani 0.11080(18) -0.3257(2) 0.1432(2) 1.000 0.0457(13) . .
C35 C Uani 0.06562(16) -0.2642(2) 0.1430(2) 1.000 0.0427(11) . .
C36 C Uani 0.07921(14) -0.1746(2) 0.1728(2) 1.000 0.0343(10) . .
C41 C Uani 0.09389(11) 0.0012(2) 0.28537(17) 1.000 0.0234(8) . .
C42 C Uani 0.08834(13) -0.0497(2) 0.3637(2) 1.000 0.0294(9) . .
C43 C Uani 0.04199(14) -0.0321(2) 0.4042(2) 1.000 0.0370(10) . .
C44 C Uani 0.00055(14) 0.0345(2) 0.3682(2) 1.000 0.0373(10) . .
C45 C Uani 0.00544(14) 0.0851(2) 0.2917(2) 1.000 0.0358(10) . .
C46 C Uani 0.05189(12) 0.0686(2) 0.2512(2) 1.000 0.0282(9) . .
C51 C Uani 0.33185(12) 0.1961(2) 0.2785(2) 1.000 0.0285(9) . .
C52 C Uani 0.35639(14) 0.2430(2) 0.3752(2) 1.000 0.0364(11) . .
C53 C Uani 0.41390(16) 0.2961(3) 0.3761(3) 1.000 0.0502(12) . .
C54 C Uani 0.46061(15) 0.2357(3) 0.3526(3) 1.000 0.0492(11) . .
C55 C Uani 0.43551(13) 0.1878(2) 0.2593(2) 1.000 0.0386(10) . .
C56 C Uani 0.37936(13) 0.1328(2) 0.2595(2) 1.000 0.0302(9) . .
C61 C Uani 0.21381(14) 0.24954(19) 0.2730(2) 1.000 0.0337(10) . .
C62 C Uani 0.22430(17) 0.3348(2) 0.2184(3) 1.000 0.0461(11) . .
C63 C Uani 0.19414(19) 0.4184(2) 0.2479(4) 1.000 0.0617(15) . .
C64 C Uani 0.12901(17) 0.4037(2) 0.2348(3) 1.000 0.0550(14) . .
C65 C Uani 0.11803(16) 0.3194(2) 0.2885(3) 1.000 0.0441(11) . .
C66 C Uani 0.14777(14) 0.2352(2) 0.2583(3) 1.000 0.0403(11) . .
Cl3 Cl Uani 0.05875(4) 0.30855(7) 0.64243(9) 1.000 0.0612(4) . .
Cl4 Cl Uani 0.09665(5) 0.20319(8) 0.50582(8) 1.000 0.0688(4) . .
Cl5 Cl Uani 0.15418(5) 0.17853(9) 0.70491(10) 1.000 0.0840(5) . .
C70 C Uani 0.12072(16) 0.2571(2) 0.6172(3) 1.000 0.0427(11) . .
Cl61 Cl Uani 0.11192(12) 0.52728(19) 0.96329(13) 0.619(3) 0.0883(10) . .
Cl71 Cl Uani 0.01584(8) 0.46191(15) 0.8110(2) 0.619(3) 0.0873(9) . .
Cl81 Cl Uani 0.0931(2) 0.33634(18) 0.9335(2) 0.619(3) 0.1244(19) . .
C80 C Uani 0.0851(2) 0.4356(3) 0.8834(3) 0.619(3) 0.0653(17) . .
Cl62 Cl Uani 0.14378(17) 0.4369(5) 0.9795(3) 0.381(3) 0.122(3) . .
Cl72 Cl Uani 0.02931(17) 0.5117(3) 0.9013(4) 0.381(3) 0.121(2) . .
Cl82 Cl Uani 0.0457(2) 0.3211(3) 0.8938(5) 0.381(3) 0.108(2) . .
C81 C Uani 0.0851(2) 0.4356(3) 0.8834(3) 0.381(3) 0.0653(17) . .
H1 H Uiso 0.1722(17) 0.095(3) 0.425(3) 1.000 0.046(10) . .
H2 H Uiso 0.2012(13) 0.024(3) 0.469(2) 1.000 0.033(9) . .
H11 H Uiso 0.38480 -0.03390 0.42410 1.000 0.0430 calc R
H21 H Uiso 0.46200 -0.00110 0.55920 1.000 0.0660 calc R
H31 H Uiso 0.44380 0.10090 0.67230 1.000 0.0740 calc R
H41 H Uiso 0.34870 0.15940 0.65190 1.000 0.0630 calc R
H61 H Uiso 0.23890 0.13400 0.56950 1.000 0.0460 calc R
H62 H Uiso 0.24690 0.19360 0.48170 1.000 0.0460 calc R
H121 H Uiso 0.04480 -0.00550 0.06110 1.000 0.0310 calc R
H131 H Uiso 0.04340 0.11020 -0.06670 1.000 0.0360 calc R
H141 H Uiso 0.14680 0.17890 -0.03560 1.000 0.0310 calc R
H161 H Uiso 0.25870 0.05640 0.12560 1.000 0.0280 calc R
H171 H Uiso 0.30370 0.19040 0.08960 1.000 0.0380 calc R
H172 H Uiso 0.23950 0.23850 0.05820 1.000 0.0380 calc R
H173 H Uiso 0.25330 0.15270 0.00000 1.000 0.0380 calc R
H211 H Uiso 0.22380 -0.13380 0.04880 1.000 0.0560 calc R
H221 H Uiso 0.11700 -0.18470 -0.01030 1.000 0.0550 calc R
H231 H Uiso 0.06820 -0.09770 -0.16010 1.000 0.0590 calc R
H241 H Uiso 0.14560 0.00900 -0.19280 1.000 0.0650 calc R
H251 H Uiso 0.24180 -0.01430 -0.06470 1.000 0.0670 calc R
H321 H Uiso 0.22520 -0.19210 0.22810 1.000 0.0360 calc R
H331 H Uiso 0.20030 -0.34090 0.17480 1.000 0.0490 calc R
H341 H Uiso 0.10130 -0.38640 0.12170 1.000 0.0550 calc R
H351 H Uiso 0.02500 -0.28320 0.12250 1.000 0.0510 calc R
H361 H Uiso 0.04800 -0.13270 0.17230 1.000 0.0410 calc R
H421 H Uiso 0.11650 -0.09640 0.38910 1.000 0.0350 calc R
H431 H Uiso 0.03890 -0.06660 0.45760 1.000 0.0440 calc R
H441 H Uiso -0.03130 0.04550 0.39590 1.000 0.0450 calc R
H451 H Uiso -0.02300 0.13140 0.26650 1.000 0.0430 calc R
H461 H Uiso 0.05490 0.10450 0.19860 1.000 0.0340 calc R
H511 H Uiso 0.32700 0.24600 0.23030 1.000 0.0340 calc R
H521 H Uiso 0.36530 0.19670 0.42640 1.000 0.0440 calc R
H522 H Uiso 0.32600 0.28550 0.38700 1.000 0.0440 calc R
H531 H Uiso 0.40380 0.34640 0.32940 1.000 0.0600 calc R
H532 H Uiso 0.43060 0.32330 0.43970 1.000 0.0600 calc R
H541 H Uiso 0.49540 0.27320 0.34920 1.000 0.0590 calc R
H542 H Uiso 0.47460 0.18990 0.40360 1.000 0.0590 calc R
H551 H Uiso 0.46620 0.14630 0.24700 1.000 0.0460 calc R
H552 H Uiso 0.42540 0.23350 0.20750 1.000 0.0460 calc R
H561 H Uiso 0.36360 0.10230 0.19730 1.000 0.0360 calc R
H562 H Uiso 0.38960 0.08510 0.30920 1.000 0.0360 calc R
H611 H Uiso 0.22950 0.26610 0.34160 1.000 0.0400 calc R
H621 H Uiso 0.26780 0.34610 0.23140 1.000 0.0550 calc R
H622 H Uiso 0.20800 0.32440 0.14930 1.000 0.0550 calc R
H631 H Uiso 0.21350 0.43250 0.31550 1.000 0.0740 calc R
H632 H Uiso 0.19980 0.47160 0.20950 1.000 0.0740 calc R
H641 H Uiso 0.10880 0.39630 0.16640 1.000 0.0660 calc R
H642 H Uiso 0.11170 0.45780 0.25810 1.000 0.0660 calc R
H651 H Uiso 0.07450 0.30880 0.27540 1.000 0.0530 calc R
H652 H Uiso 0.13450 0.32940 0.35760 1.000 0.0530 calc R
H661 H Uiso 0.14140 0.18170 0.29570 1.000 0.0480 calc R
H662 H Uiso 0.12870 0.22220 0.19040 1.000 0.0480 calc R
H701 H Uiso 0.15060 0.30530 0.61410 1.000 0.0510 calc R
H801 H Uiso 0.11200 0.43460 0.84040 0.619(3) 0.0780 calc R
H811 H Uiso 0.09540 0.44430 0.82190 0.381(3) 0.0780 calc R
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru Cl1 2.4981(7) . . yes
Ru Cl2 2.4360(7) . . yes
Ru P1 2.2813(7) . . yes
Ru P2 2.3142(7) . . yes
Ru N1 2.138(2) . . yes
Ru N2 2.104(3) . . yes
Fe C11 2.055(3) . . yes
Fe C12 2.021(3) . . yes
Fe C13 2.041(3) . . yes
Fe C14 2.041(3) . . yes
Fe C15 2.048(3) . . yes
Fe C21 2.042(4) . . yes
Fe C22 2.037(3) . . yes
Fe C23 2.048(4) . . yes
Fe C24 2.041(4) . . yes
Fe C25 2.042(5) . . yes
Cl3 C70 1.752(4) . . yes
Cl4 C70 1.760(4) . . yes
Cl5 C70 1.742(4) . . yes
Cl61 C80 1.779(5) . . yes
Cl71 C80 1.713(5) . . yes
Cl81 C80 1.617(5) . . yes
Cl62 C81 1.671(6) . . yes
Cl72 C81 1.783(6) . . yes
Cl82 C81 1.938(6) . . yes
P1 C11 1.804(3) . . yes
P1 C31 1.850(3) . . yes
P1 C41 1.852(3) . . yes
P2 C61 1.871(3) . . yes
P2 C51 1.868(3) . . yes
P2 C16 1.876(3) . . yes
N1 C1 1.336(4) . . yes
N1 C5 1.356(4) . . yes
N2 C6 1.477(4) . . yes
N2 H1 0.89(4) . . no
N2 H2 0.82(4) . . no
C1 C2 1.384(4) . . no
C2 C3 1.389(6) . . no
C3 C4 1.356(6) . . no
C4 C5 1.388(4) . . no
C5 C6 1.489(5) . . no
C11 C15 1.446(4) . . no
C11 C12 1.448(4) . . no
C12 C13 1.407(4) . . no
C13 C14 1.421(4) . . no
C14 C15 1.419(4) . . no
C15 C16 1.517(4) . . no
C16 C17 1.533(4) . . no
C21 C22 1.396(6) . . no
C21 C25 1.406(6) . . no
C22 C23 1.407(4) . . no
C23 C24 1.405(6) . . no
C24 C25 1.404(6) . . no
C31 C36 1.403(4) . . no
C31 C32 1.398(4) . . no
C32 C33 1.392(4) . . no
C33 C34 1.373(5) . . no
C34 C35 1.383(5) . . no
C35 C36 1.393(4) . . no
C41 C46 1.383(4) . . no
C41 C42 1.403(4) . . no
C42 C43 1.387(4) . . no
C43 C44 1.372(4) . . no
C44 C45 1.373(4) . . no
C45 C46 1.387(4) . . no
C51 C56 1.524(4) . . no
C51 C52 1.536(4) . . no
C52 C53 1.543(5) . . no
C53 C54 1.511(6) . . no
C54 C55 1.504(5) . . no
C55 C56 1.534(4) . . no
C61 C66 1.505(5) . . no
C61 C62 1.538(4) . . no
C62 C63 1.531(5) . . no
C63 C64 1.488(6) . . no
C64 C65 1.523(5) . . no
C65 C66 1.537(5) . . no
C1 H11 0.9506 . . no
C2 H21 0.9506 . . no
C3 H31 0.9490 . . no
C4 H41 0.9501 . . no
C6 H62 0.9909 . . no
C6 H61 0.9905 . . no
C12 H121 0.9497 . . no
C13 H131 0.9495 . . no
C14 H141 0.9492 . . no
C16 H161 0.9995 . . no
C17 H171 0.9810 . . no
C17 H172 0.9799 . . no
C17 H173 0.9795 . . no
C21 H211 0.9505 . . no
C22 H221 0.9495 . . no
C23 H231 0.9498 . . no
C24 H241 0.9500 . . no
C25 H251 0.9504 . . no
C32 H321 0.9505 . . no
C33 H331 0.9489 . . no
C34 H341 0.9495 . . no
C35 H351 0.9509 . . no
C36 H361 0.9489 . . no
C42 H421 0.9500 . . no
C43 H431 0.9496 . . no
C44 H441 0.9493 . . no
C45 H451 0.9490 . . no
C46 H461 0.9504 . . no
C51 H511 1.0009 . . no
C52 H522 0.9914 . . no
C52 H521 0.9901 . . no
C53 H532 0.9894 . . no
C53 H531 0.9891 . . no
C54 H541 0.9900 . . no
C54 H542 0.9905 . . no
C55 H552 0.9907 . . no
C55 H551 0.9904 . . no
C56 H562 0.9900 . . no
C56 H561 0.9903 . . no
C61 H611 1.0000 . . no
C62 H622 0.9901 . . no
C62 H621 0.9903 . . no
C63 H631 0.9905 . . no
C63 H632 0.9906 . . no
C64 H641 0.9889 . . no
C64 H642 0.9907 . . no
C65 H652 0.9896 . . no
C65 H651 0.9892 . . no
C66 H661 0.9902 . . no
C66 H662 0.9899 . . no
C70 H701 1.0002 . . no
C80 H801 1.0004 . . no
C81 H811 1.0002 . . no
