#------------------------------------------------------------------------------
#$Date: 2017-02-14 12:08:00 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062183.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_4062183
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            'C33 H33 P2 Ru'
_chemical_formula_weight         592.60
_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                 98.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6447(5)
_cell_length_b                   19.8601(9)
_cell_length_c                   13.3136(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2781.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.415
_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               4062183
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 0.70808(2) 0.381630(12) 0.835131(17) 0.03148(9) Uani 1 1 d . . .
P1 P 0.76156(7) 0.43303(4) 0.69754(6) 0.03221(17) Uani 1 1 d . . .
P2 P 0.49816(7) 0.39141(4) 0.78224(6) 0.03367(18) Uani 1 1 d . . .
C11 C 0.7181(4) 0.34260(19) 0.9942(3) 0.0543(9) Uani 1 1 d . . .
H11A H 0.6596 0.3104 1.0183 0.065 Uiso 1 1 calc R . .
C12 C 0.8342(4) 0.3269(2) 0.9582(3) 0.0580(10) Uani 1 1 d . . .
H12A H 0.8689 0.2816 0.9526 0.070 Uiso 1 1 calc R . .
C13 C 0.8945(3) 0.3871(2) 0.9392(3) 0.0520(9) Uani 1 1 d . . .
H13A H 0.9785 0.3912 0.9182 0.062 Uiso 1 1 calc R . .
C14 C 0.8177(3) 0.44083(18) 0.9632(2) 0.0472(8) Uani 1 1 d . . .
H14A H 0.8390 0.4888 0.9614 0.057 Uiso 1 1 calc R . .
C15 C 0.7093(3) 0.41373(19) 0.9966(2) 0.0488(8) Uani 1 1 d . . .
H15A H 0.6424 0.4396 1.0222 0.059 Uiso 1 1 calc R . .
C21 C 0.4001(3) 0.35589(16) 0.8727(2) 0.0363(6) Uani 1 1 d . . .
C22 C 0.3336(3) 0.39544(17) 0.9320(3) 0.0508(9) Uani 1 1 d . . .
H22A H 0.3356 0.4420 0.9256 0.061 Uiso 1 1 calc R . .
C23 C 0.2634(4) 0.36671(18) 1.0011(3) 0.0589(10) Uani 1 1 d . . .
H23A H 0.2207 0.3942 1.0412 0.071 Uiso 1 1 calc R . .
C24 C 0.2571(3) 0.29842(19) 1.0102(3) 0.0538(9) Uani 1 1 d . . .
H24A H 0.2098 0.2791 1.0559 0.065 Uiso 1 1 calc R . .
C25 C 0.3219(3) 0.25818(18) 0.9503(3) 0.0548(9) Uani 1 1 d . . .
H25A H 0.3177 0.2116 0.9558 0.066 Uiso 1 1 calc R . .
C26 C 0.3925(3) 0.28651(17) 0.8830(3) 0.0502(8) Uani 1 1 d . . .
H26A H 0.4358 0.2587 0.8436 0.060 Uiso 1 1 calc R . .
C31 C 0.8217(3) 0.52034(15) 0.7190(2) 0.0359(7) Uani 1 1 d . . .
C32 C 0.9430(3) 0.53100(19) 0.7725(3) 0.0483(8) Uani 1 1 d . . .
H32A H 0.9954 0.4944 0.7922 0.058 Uiso 1 1 calc R . .
C33 C 0.9865(4) 0.5960(2) 0.7969(3) 0.0582(10) Uani 1 1 d . . .
H33A H 1.0673 0.6026 0.8333 0.070 Uiso 1 1 calc R . .
C34 C 0.9101(4) 0.6503(2) 0.7671(3) 0.0592(10) Uani 1 1 d . . .
H34A H 0.9389 0.6937 0.7838 0.071 Uiso 1 1 calc R . .
C35 C 0.7914(4) 0.64070(19) 0.7130(3) 0.0571(10) Uani 1 1 d . . .
H35A H 0.7403 0.6776 0.6924 0.068 Uiso 1 1 calc R . .
C36 C 0.7471(3) 0.57624(16) 0.6888(2) 0.0429(7) Uani 1 1 d . . .
H36A H 0.6664 0.5703 0.6518 0.051 Uiso 1 1 calc R . .
C41 C 0.4294(3) 0.47658(16) 0.7629(2) 0.0373(7) Uani 1 1 d . . .
C42 C 0.5012(3) 0.53149(16) 0.8012(2) 0.0421(7) Uani 1 1 d . . .
H42A H 0.5830 0.5247 0.8356 0.051 Uiso 1 1 calc R . .
C43 C 0.4533(4) 0.59669(18) 0.7892(3) 0.0533(9) Uani 1 1 d . . .
H43A H 0.5024 0.6329 0.8166 0.064 Uiso 1 1 calc R . .
C44 C 0.3341(4) 0.6076(2) 0.7371(3) 0.0610(11) Uani 1 1 d . . .
H44A H 0.3029 0.6512 0.7277 0.073 Uiso 1 1 calc R . .
C45 C 0.2603(4) 0.5537(2) 0.6985(3) 0.0611(11) Uani 1 1 d . . .
H45A H 0.1788 0.5611 0.6638 0.073 Uiso 1 1 calc R . .
C46 C 0.3065(3) 0.48896(19) 0.7112(3) 0.0507(9) Uani 1 1 d . . .
H46A H 0.2556 0.4530 0.6853 0.061 Uiso 1 1 calc R . .
C51 C 0.8939(3) 0.39527(16) 0.6412(2) 0.0368(7) Uani 1 1 d . . .
C52 C 0.9542(3) 0.33740(17) 0.6833(3) 0.0457(8) Uani 1 1 d . . .
H52A H 0.9285 0.3179 0.7403 0.055 Uiso 1 1 calc R . .
C53 C 1.0531(3) 0.30850(19) 0.6401(3) 0.0556(9) Uani 1 1 d . . .
H53A H 1.0940 0.2704 0.6695 0.067 Uiso 1 1 calc R . .
C54 C 1.0903(3) 0.33597(18) 0.5548(3) 0.0503(9) Uani 1 1 d . . .
H54A H 1.1547 0.3158 0.5255 0.060 Uiso 1 1 calc R . .
C55 C 1.0319(3) 0.39344(18) 0.5127(3) 0.0487(8) Uani 1 1 d . . .
H55A H 1.0574 0.4124 0.4552 0.058 Uiso 1 1 calc R . .
C56 C 0.9356(3) 0.42290(17) 0.5560(2) 0.0424(7) Uani 1 1 d . . .
H56A H 0.8977 0.4621 0.5276 0.051 Uiso 1 1 calc R . .
C61 C 0.6417(3) 0.44399(15) 0.5835(2) 0.0367(7) Uani 1 1 d . . .
H61A H 0.5763 0.4743 0.6000 0.044 Uiso 1 1 calc R . .
H61B H 0.6819 0.4654 0.5312 0.044 Uiso 1 1 calc R . .
C62 C 0.5780(3) 0.37910(17) 0.5400(2) 0.0438(7) Uani 1 1 d . . .
H62A H 0.6286 0.3410 0.5681 0.053 Uiso 1 1 calc R . .
H62B H 0.5766 0.3788 0.4670 0.053 Uiso 1 1 calc R . .
C63 C 0.4412(3) 0.37037(17) 0.5624(3) 0.0457(8) Uani 1 1 d . . .
H63A H 0.3984 0.4135 0.5513 0.055 Uiso 1 1 calc R . .
H63B H 0.3977 0.3392 0.5128 0.055 Uiso 1 1 calc R . .
C64 C 0.4240(3) 0.34570(16) 0.6666(2) 0.0426(7) Uani 1 1 d . . .
H64A H 0.4548 0.2997 0.6727 0.051 Uiso 1 1 calc R . .
H64B H 0.3333 0.3440 0.6684 0.051 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 C12 2.235(3) . ?
Ru C15 2.241(3) . ?
Ru C11 2.242(3) . ?
Ru C13 2.243(3) . ?
Ru P1 2.2452(8) . ?
Ru C14 2.246(3) . ?
Ru P2 2.2463(8) . ?
P1 C61 1.841(3) . ?
P1 C51 1.853(3) . ?
P1 C31 1.855(3) . ?
P2 C41 1.846(3) . ?
P2 C21 1.850(3) . ?
P2 C64 1.857(3) . ?
C11 C15 1.416(5) . ?
C11 C12 1.426(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.411(5) . ?
C14 C15 1.405(5) . ?
C21 C22 1.383(4) . ?
C21 C26 1.388(4) . ?
C22 C23 1.393(5) . ?
C23 C24 1.364(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.375(4) . ?
C31 C36 1.388(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.394(5) . ?
C33 C34 1.372(6) . ?
C34 C35 1.368(6) . ?
C35 C36 1.385(5) . ?
C41 C42 1.383(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.392(5) . ?
C43 C44 1.366(6) . ?
C44 C45 1.379(6) . ?
C45 C46 1.378(5) . ?
C51 C56 1.392(4) . ?
C51 C52 1.392(4) . ?
C52 C53 1.397(4) . ?
C53 C54 1.371(5) . ?
C54 C55 1.377(5) . ?
C55 C56 1.381(4) . ?
C61 C62 1.528(4) . ?
C62 C63 1.540(4) . ?
C63 C64 1.508(5) . ?
