#------------------------------------------------------------------------------
#$Date: 2017-02-14 12:08:00 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062179.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_4062179
loop_
_publ_author_name
'Guan, Hairong'
'Iimura, Masanori'
'Magee, Matthew P.'
'Norton, Jack R.'
'Janak, Kevin E.'
_publ_section_title
;
 Effect of Chelate Ring Size on the Rate of Hydride Transfer from CpRu(P-P)H
 (P-P = Chelating Diphosphine) to an Iminium Cation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4084
_journal_page_last               4089
_journal_paper_doi               10.1021/om0303404
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C59 H58 Cl P3 Ru'
_chemical_formula_weight         996.48
_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                 94.0850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7432(6)
_cell_length_b                   23.3215(16)
_cell_length_c                   20.5948(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4667.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.418
_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/n'
_cod_database_code               4062179
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_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 0.430697(17) 0.180208(8) 0.295184(10) 0.02579(6) Uani 1 1 d . . .
Cl1 Cl 0.45250(6) 0.37627(3) 0.18888(3) 0.04442(18) Uani 1 1 d . . .
P1 P 0.61873(6) 0.14527(3) 0.24188(3) 0.02850(15) Uani 1 1 d . . .
P2 P 0.44011(6) 0.11501(3) 0.37779(3) 0.02906(15) Uani 1 1 d . . .
P3 P 0.55344(6) 0.23617(3) 0.37178(3) 0.02774(15) Uani 1 1 d . . .
C11 C 0.3062(2) 0.24734(12) 0.23734(12) 0.0364(6) Uani 1 1 d . . .
H11A H 0.3339 0.2871 0.2299 0.044 Uiso 1 1 calc R . .
C12 C 0.3275(2) 0.20040(12) 0.19699(13) 0.0396(7) Uani 1 1 d . . .
H12A H 0.3734 0.2019 0.1562 0.048 Uiso 1 1 calc R . .
C13 C 0.2652(2) 0.15104(13) 0.22229(13) 0.0417(7) Uani 1 1 d . . .
H13A H 0.2576 0.1132 0.2017 0.050 Uiso 1 1 calc R . .
C14 C 0.2036(2) 0.16852(12) 0.27917(14) 0.0417(7) Uani 1 1 d . . .
H14A H 0.1466 0.1444 0.3055 0.050 Uiso 1 1 calc R . .
C15 C 0.2304(2) 0.22730(12) 0.28931(13) 0.0382(7) Uani 1 1 d . . .
H15A H 0.1954 0.2510 0.3238 0.046 Uiso 1 1 calc R . .
C21 C 0.7275(2) 0.19836(11) 0.20394(12) 0.0305(6) Uani 1 1 d . . .
C22 C 0.8621(2) 0.18543(12) 0.19004(13) 0.0403(7) Uani 1 1 d . . .
H22A H 0.9003 0.1503 0.2027 0.048 Uiso 1 1 calc R . .
C23 C 0.9390(3) 0.22470(13) 0.15750(14) 0.0482(8) Uani 1 1 d . . .
H23A H 1.0289 0.2159 0.1486 0.058 Uiso 1 1 calc R . .
C24 C 0.8833(3) 0.27644(13) 0.13835(14) 0.0472(7) Uani 1 1 d . . .
H24A H 0.9349 0.3024 0.1160 0.057 Uiso 1 1 calc R . .
C25 C 0.7520(3) 0.29002(12) 0.15209(14) 0.0467(7) Uani 1 1 d . . .
H25A H 0.7145 0.3253 0.1394 0.056 Uiso 1 1 calc R . .
C26 C 0.6746(3) 0.25097(11) 0.18504(13) 0.0387(6) Uani 1 1 d . . .
H26A H 0.5856 0.2605 0.1945 0.046 Uiso 1 1 calc R . .
C31 C 0.7496(2) 0.09759(11) 0.28077(13) 0.0331(6) Uani 1 1 d . . .
C32 C 0.8169(2) 0.11522(12) 0.33922(13) 0.0382(6) Uani 1 1 d . . .
H32A H 0.7933 0.1501 0.3573 0.046 Uiso 1 1 calc R . .
C33 C 0.9181(3) 0.08202(13) 0.37086(15) 0.0462(7) Uani 1 1 d . . .
H33A H 0.9621 0.0945 0.4099 0.055 Uiso 1 1 calc R . .
C34 C 0.9538(3) 0.03019(13) 0.34438(17) 0.0509(8) Uani 1 1 d . . .
H34A H 1.0203 0.0073 0.3661 0.061 Uiso 1 1 calc R . .
C35 C 0.8914(3) 0.01244(13) 0.28623(17) 0.0574(9) Uani 1 1 d . . .
H35A H 0.9167 -0.0222 0.2681 0.069 Uiso 1 1 calc R . .
C36 C 0.7899(3) 0.04622(12) 0.25415(15) 0.0484(7) Uani 1 1 d . . .
H36A H 0.7487 0.0341 0.2144 0.058 Uiso 1 1 calc R . .
C41 C 0.5536(2) 0.10303(12) 0.17084(13) 0.0375(6) Uani 1 1 d . . .
C42 C 0.5499(3) 0.12444(14) 0.10757(14) 0.0515(8) Uani 1 1 d . . .
H42A H 0.5902 0.1597 0.0998 0.062 Uiso 1 1 calc R . .
C43 C 0.4870(4) 0.09377(19) 0.05605(17) 0.0791(12) Uani 1 1 d . . .
H43A H 0.4828 0.1089 0.0142 0.095 Uiso 1 1 calc R . .
C44 C 0.4305(4) 0.0406(2) 0.0671(2) 0.0898(14) Uani 1 1 d . . .
H44A H 0.3888 0.0198 0.0327 0.108 Uiso 1 1 calc R . .
C45 C 0.4361(3) 0.01862(16) 0.1291(2) 0.0755(11) Uani 1 1 d . . .
H45A H 0.3998 -0.0175 0.1363 0.091 Uiso 1 1 calc R . .
C46 C 0.4947(3) 0.04946(13) 0.18031(15) 0.0506(8) Uani 1 1 d . . .
H46A H 0.4953 0.0345 0.2222 0.061 Uiso 1 1 calc R . .
C51 C 0.4583(2) 0.03955(11) 0.35734(12) 0.0331(6) Uani 1 1 d . . .
C52 C 0.5777(3) 0.00753(11) 0.36896(13) 0.0389(6) Uani 1 1 d . . .
H52A H 0.6546 0.0239 0.3909 0.047 Uiso 1 1 calc R . .
C53 C 0.5824(3) -0.04891(12) 0.34786(15) 0.0500(8) Uani 1 1 d . . .
H53A H 0.6627 -0.0701 0.3557 0.060 Uiso 1 1 calc R . .
C54 C 0.4698(3) -0.07361(13) 0.31553(15) 0.0545(8) Uani 1 1 d . . .
H54A H 0.4738 -0.1115 0.3018 0.065 Uiso 1 1 calc R . .
C55 C 0.3496(3) -0.04228(13) 0.30324(14) 0.0509(8) Uani 1 1 d . . .
H55A H 0.2731 -0.0590 0.2812 0.061 Uiso 1 1 calc R . .
C56 C 0.3448(3) 0.01368(12) 0.32393(14) 0.0427(7) Uani 1 1 d . . .
H56A H 0.2645 0.0347 0.3155 0.051 Uiso 1 1 calc R . .
C61 C 0.7107(2) 0.27732(11) 0.35669(12) 0.0312(6) Uani 1 1 d . . .
C62 C 0.6996(3) 0.32360(12) 0.31417(14) 0.0443(7) Uani 1 1 d . . .
H62A H 0.6154 0.3317 0.2920 0.053 Uiso 1 1 calc R . .
C63 C 0.8120(3) 0.35764(14) 0.30453(16) 0.0580(9) Uani 1 1 d . . .
H63A H 0.8025 0.3888 0.2764 0.070 Uiso 1 1 calc R . .
C64 C 0.9378(3) 0.34603(14) 0.33600(16) 0.0570(9) Uani 1 1 d . . .
H64A H 1.0129 0.3695 0.3297 0.068 Uiso 1 1 calc R . .
C65 C 0.9522(3) 0.29992(13) 0.37658(15) 0.0488(8) Uani 1 1 d . . .
H65A H 1.0375 0.2917 0.3977 0.059 Uiso 1 1 calc R . .
C66 C 0.8400(2) 0.26511(12) 0.38657(13) 0.0383(6) Uani 1 1 d . . .
H66A H 0.8514 0.2332 0.4136 0.046 Uiso 1 1 calc R . .
C71 C 0.2941(2) 0.11233(11) 0.43060(12) 0.0334(6) Uani 1 1 d . . .
C72 C 0.2295(2) 0.16290(13) 0.44650(13) 0.0416(7) Uani 1 1 d . . .
H72A H 0.2495 0.1966 0.4250 0.050 Uiso 1 1 calc R . .
C73 C 0.1355(3) 0.16390(15) 0.49405(14) 0.0519(8) Uani 1 1 d . . .
H73A H 0.0938 0.1982 0.5045 0.062 Uiso 1 1 calc R . .
C74 C 0.1037(3) 0.11384(16) 0.52603(14) 0.0533(8) Uani 1 1 d . . .
H74A H 0.0416 0.1144 0.5583 0.064 Uiso 1 1 calc R . .
C75 C 0.1646(3) 0.06373(15) 0.50959(14) 0.0534(8) Uani 1 1 d . . .
H75A H 0.1421 0.0299 0.5303 0.064 Uiso 1 1 calc R . .
C76 C 0.2598(2) 0.06223(13) 0.46248(13) 0.0440(7) Uani 1 1 d . . .
H76A H 0.3007 0.0277 0.4522 0.053 Uiso 1 1 calc R . .
C81 C 0.4461(2) 0.29264(11) 0.40520(13) 0.0324(6) Uani 1 1 d . . .
C82 C 0.4103(3) 0.29224(13) 0.46887(14) 0.0477(7) Uani 1 1 d . . .
H82A H 0.4425 0.2631 0.4967 0.057 Uiso 1 1 calc R . .
C83 C 0.3267(3) 0.33488(16) 0.49181(17) 0.0666(10) Uani 1 1 d . . .
H83A H 0.3033 0.3341 0.5348 0.080 Uiso 1 1 calc R . .
C84 C 0.2785(3) 0.37813(16) 0.45107(19) 0.0677(10) Uani 1 1 d . . .
H84A H 0.2232 0.4068 0.4666 0.081 Uiso 1 1 calc R . .
C85 C 0.3119(3) 0.37899(13) 0.38774(17) 0.0533(8) Uani 1 1 d . . .
H85A H 0.2787 0.4082 0.3602 0.064 Uiso 1 1 calc R . .
C86 C 0.3945(2) 0.33682(12) 0.36446(14) 0.0413(7) Uani 1 1 d . . .
H86A H 0.4162 0.3377 0.3212 0.050 Uiso 1 1 calc R . .
C91 C 0.5694(2) 0.13477(11) 0.44255(12) 0.0310(6) Uani 1 1 d . . .
C92 C 0.6090(2) 0.19263(11) 0.44365(12) 0.0306(6) Uani 1 1 d . . .
C93 C 0.6870(2) 0.21366(12) 0.49769(13) 0.0394(6) Uani 1 1 d . . .
H93A H 0.7083 0.2525 0.5002 0.047 Uiso 1 1 calc R . .
C94 C 0.7331(3) 0.17748(14) 0.54778(13) 0.0457(7) Uani 1 1 d . . .
H94A H 0.7883 0.1917 0.5828 0.055 Uiso 1 1 calc R . .
C95 C 0.6973(3) 0.12027(14) 0.54577(13) 0.0460(7) Uani 1 1 d . . .
H95A H 0.7300 0.0958 0.5790 0.055 Uiso 1 1 calc R . .
C96 C 0.6130(2) 0.09927(12) 0.49449(13) 0.0398(7) Uani 1 1 d . . .
H96A H 0.5849 0.0612 0.4946 0.048 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 C13 2.230(3) . ?
Ru C14 2.231(2) . ?
Ru C15 2.235(2) . ?
Ru C12 2.243(3) . ?
Ru C11 2.266(2) . ?
Ru P2 2.2787(7) . ?
Ru P3 2.3136(7) . ?
Ru P1 2.3478(6) . ?
P1 C31 1.833(3) . ?
P1 C41 1.839(3) . ?
P1 C21 1.840(2) . ?
P2 C51 1.821(3) . ?
P2 C91 1.827(3) . ?
P2 C71 1.852(2) . ?
P3 C92 1.844(2) . ?
P3 C81 1.845(2) . ?
P3 C61 1.853(2) . ?
C11 C12 1.399(4) . ?
C11 C15 1.422(3) . ?
C12 C13 1.418(4) . ?
C13 C14 1.414(4) . ?
C14 C15 1.408(4) . ?
C21 C26 1.376(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.386(4) . ?
C23 C24 1.369(4) . ?
C24 C25 1.368(4) . ?
C25 C26 1.389(3) . ?
C31 C36 1.386(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.380(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.368(4) . ?
C35 C36 1.393(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.381(5) . ?
C44 C45 1.373(5) . ?
C45 C46 1.367(4) . ?
C51 C52 1.389(3) . ?
C51 C56 1.397(3) . ?
C52 C53 1.388(4) . ?
C53 C54 1.370(4) . ?
C54 C55 1.388(4) . ?
C55 C56 1.375(4) . ?
C61 C62 1.389(4) . ?
C61 C66 1.392(3) . ?
C62 C63 1.378(4) . ?
C63 C64 1.372(4) . ?
C64 C65 1.363(4) . ?
C65 C66 1.389(3) . ?
C71 C72 1.387(4) . ?
C71 C76 1.393(4) . ?
C72 C73 1.388(4) . ?
C73 C74 1.386(4) . ?
C74 C75 1.364(4) . ?
C75 C76 1.389(4) . ?
C81 C82 1.381(4) . ?
C81 C86 1.399(4) . ?
C82 C83 1.389(4) . ?
C83 C84 1.373(5) . ?
C84 C85 1.367(4) . ?
C85 C86 1.378(4) . ?
C91 C96 1.394(3) . ?
C91 C92 1.403(3) . ?
C92 C93 1.391(3) . ?
C93 C94 1.383(4) . ?
C94 C95 1.379(4) . ?
C95 C96 1.381(4) . ?
