#------------------------------------------------------------------------------
#$Date: 2015-03-09 04:18:18 +0200 (Mon, 09 Mar 2015) $
#$Revision: 133699 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061794.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_4061794
loop_
_publ_author_name
'Pavlik, Sonja'
'Jantscher, Florian'
'Mereiter, Kurt'
'Kirchner, Karl'
_publ_section_title
;
Ruthenium-mediated Insertion of an Unsaturated C4 Unit into the
P-N Bond of an Aminophosphine Ligand.
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4899
_journal_page_last               4901
_journal_paper_doi               10.1021/om050688u
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C28 H33 N P Ru, F6 P'
_chemical_formula_sum            'C28 H33 F6 N P2 Ru'
_chemical_formula_weight         660.56
_chemical_name_common
;
[RuCp(eta³-(P,C,C)-PPh₂CHC-(CH₂)₃-eta²-(C,C)-CCHNEt₂)]PF₆
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0898(9)
_cell_length_b                   10.2167(5)
_cell_length_c                   15.1416(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2798.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.568
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4061794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.232045(10) 0.27796(2) 0.25001(2) 0.03139(8) Uani 1 1 d U . .
P1 P 0.19476(4) 0.47700(9) 0.29933(5) 0.03119(16) Uani 1 1 d U . .
N N 0.37540(15) 0.2699(3) 0.4052(2) 0.0391(6) Uani 1 1 d U . .
C1 C 0.2345(3) 0.3148(8) 0.1105(4) 0.0804(16) Uani 1 1 d DU . .
H1 H 0.2155 0.3942 0.0871 0.097 Uiso 1 1 calc R . .
C2 C 0.1932(3) 0.2040(8) 0.1251(4) 0.096(2) Uani 1 1 d DU . .
H2 H 0.1420 0.1920 0.1135 0.116 Uiso 1 1 calc R . .
C3 C 0.2443(5) 0.1093(7) 0.1618(4) 0.0991(18) Uani 1 1 d DU . .
H3 H 0.2344 0.0222 0.1803 0.119 Uiso 1 1 calc R . .
C4 C 0.3119(3) 0.1763(7) 0.1638(3) 0.0731(14) Uani 1 1 d DU . .
H4 H 0.3572 0.1400 0.1842 0.088 Uiso 1 1 calc R . .
C5 C 0.3043(3) 0.2964(7) 0.1334(4) 0.0766(15) Uani 1 1 d DU . .
H5 H 0.3427 0.3595 0.1287 0.092 Uiso 1 1 calc R . .
C6 C 0.23149(16) 0.5836(4) 0.3839(2) 0.0348(7) Uani 1 1 d U . .
C7 C 0.29662(19) 0.6509(4) 0.3661(2) 0.0427(8) Uani 1 1 d U . .
H7 H 0.3195 0.6427 0.3099 0.051 Uiso 1 1 calc R . .
C8 C 0.3281(2) 0.7294(4) 0.4298(3) 0.0520(10) Uani 1 1 d U . .
H8 H 0.3728 0.7746 0.4176 0.062 Uiso 1 1 calc R . .
C9 C 0.2948(3) 0.7427(5) 0.5113(3) 0.0555(11) Uani 1 1 d U . .
H9 H 0.3170 0.7963 0.5552 0.067 Uiso 1 1 calc R . .
C10 C 0.2302(3) 0.6792(6) 0.5291(3) 0.0588(11) Uani 1 1 d U . .
H10 H 0.2074 0.6898 0.5851 0.071 Uiso 1 1 calc R . .
C11 C 0.1972(2) 0.5982(4) 0.4654(2) 0.0439(8) Uani 1 1 d U . .
H11 H 0.1521 0.5541 0.4778 0.053 Uiso 1 1 calc R . .
C12 C 0.13250(16) 0.5793(3) 0.2346(2) 0.0351(7) Uani 1 1 d U . .
C13 C 0.13306(17) 0.7144(3) 0.2448(3) 0.0410(7) Uani 1 1 d U . .
H13 H 0.1683 0.7543 0.2827 0.049 Uiso 1 1 calc R . .
C14 C 0.0813(2) 0.7926(4) 0.1990(3) 0.0466(9) Uani 1 1 d U . .
H14 H 0.0803 0.8848 0.2072 0.056 Uiso 1 1 calc R . .
C15 C 0.0331(2) 0.7341(5) 0.1432(3) 0.0482(9) Uani 1 1 d U . .
H15 H -0.0012 0.7866 0.1115 0.058 Uiso 1 1 calc R . .
C16 C 0.03237(19) 0.6002(4) 0.1311(3) 0.0494(9) Uani 1 1 d U . .
H16 H -0.0019 0.5616 0.0914 0.059 Uiso 1 1 calc R . .
C17 C 0.08206(18) 0.5219(4) 0.1774(3) 0.0448(8) Uani 1 1 d U . .
H17 H 0.0814 0.4296 0.1699 0.054 Uiso 1 1 calc R . .
C18 C 0.14056(16) 0.3453(4) 0.3377(2) 0.0349(7) Uani 1 1 d DU . .
H18 H 0.0893(5) 0.350(4) 0.325(3) 0.042 Uiso 1 1 d D . .
C19 C 0.17059(18) 0.2291(4) 0.3731(2) 0.0332(7) Uani 1 1 d U . .
C20 C 0.12240(19) 0.1101(4) 0.3899(3) 0.0453(8) Uani 1 1 d U . .
H20A H 0.0994 0.1143 0.4491 0.054 Uiso 1 1 calc R . .
H20B H 0.0830 0.1029 0.3448 0.054 Uiso 1 1 calc R . .
C21 C 0.1753(2) -0.0027(5) 0.3836(4) 0.0602(11) Uani 1 1 d U . .
H21A H 0.1752 -0.0395 0.3231 0.072 Uiso 1 1 calc R . .
H21B H 0.1611 -0.0726 0.4256 0.072 Uiso 1 1 calc R . .
C22 C 0.2521(2) 0.0508(4) 0.4065(3) 0.0424(8) Uani 1 1 d U . .
H22A H 0.2638 0.0362 0.4696 0.051 Uiso 1 1 calc R . .
H22B H 0.2907 0.0087 0.3699 0.051 Uiso 1 1 calc R . .
C23 C 0.2464(2) 0.1962(4) 0.3861(2) 0.0350(7) Uani 1 1 d U . .
C24 C 0.30157(19) 0.2900(4) 0.3960(2) 0.0334(7) Uani 1 1 d DU . .
H24 H 0.291(2) 0.3754(16) 0.417(3) 0.040 Uiso 1 1 d D . .
C25 C 0.4215(2) 0.3796(5) 0.4363(3) 0.0582(11) Uani 1 1 d U . .
H25A H 0.4579 0.3462 0.4795 0.070 Uiso 1 1 calc R . .
H25B H 0.3896 0.4439 0.4670 0.070 Uiso 1 1 calc R . .
C26 C 0.4611(3) 0.4462(7) 0.3640(5) 0.0904(19) Uani 1 1 d U . .
H26A H 0.4908 0.5180 0.3883 0.136 Uiso 1 1 calc R . .
H26B H 0.4253 0.4814 0.3216 0.136 Uiso 1 1 calc R . .
H26C H 0.4936 0.3836 0.3341 0.136 Uiso 1 1 calc R . .
C27 C 0.4138(2) 0.1548(4) 0.3720(3) 0.0500(9) Uani 1 1 d U . .
H27A H 0.4566 0.1834 0.3360 0.060 Uiso 1 1 calc R . .
H27B H 0.3800 0.1052 0.3329 0.060 Uiso 1 1 calc R . .
C28 C 0.4413(2) 0.0641(5) 0.4455(3) 0.0639(12) Uani 1 1 d U . .
H28A H 0.4665 -0.0114 0.4193 0.096 Uiso 1 1 calc R . .
H28B H 0.3991 0.0338 0.4806 0.096 Uiso 1 1 calc R . .
H28C H 0.4758 0.1118 0.4836 0.096 Uiso 1 1 calc R . .
P2 P 0.05961(5) 0.82365(12) 0.68534(7) 0.0460(2) Uani 1 1 d U . .
F1 F -0.0196(2) 0.7888(5) 0.6499(3) 0.1323(19) Uani 1 1 d U . .
F2 F 0.13970(14) 0.8519(4) 0.7221(3) 0.1028(13) Uani 1 1 d U . .
F3 F 0.03479(19) 0.7669(3) 0.7782(2) 0.0852(10) Uani 1 1 d U . .
F4 F 0.08617(19) 0.8746(5) 0.5947(2) 0.1132(14) Uani 1 1 d U . .
F5 F 0.0358(2) 0.9623(4) 0.7114(4) 0.1223(16) Uani 1 1 d U . .
F6 F 0.0896(3) 0.6766(4) 0.6688(3) 0.1126(14) Uani 1 1 d U . .
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 C1 2.146(6) . ?
Ru C2 2.155(5) . ?
Ru C3 2.191(6) . ?
Ru C5 2.205(5) . ?
Ru C4 2.207(4) . ?
Ru C19 2.227(3) . ?
Ru C18 2.231(3) . ?
Ru C23 2.239(4) . ?
Ru P1 2.2690(9) . ?
Ru C24 2.547(3) . ?
P1 C18 1.764(4) . ?
P1 C6 1.808(4) . ?
P1 C12 1.822(3) . ?
N C24 1.358(4) . ?
N C27 1.456(5) . ?
N C25 1.474(5) . ?
C1 C5 1.322(8) . ?
C1 C2 1.375(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.449(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.318(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.388(5) . ?
C6 C7 1.390(5) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.388(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.414(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.411(5) . ?
C18 H18 0.9501(10) . ?
C19 C23 1.426(5) . ?
C19 C20 1.517(5) . ?
C20 C21 1.502(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.532(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.392(6) . ?
C24 H24 0.9500(10) . ?
C25 C26 1.475(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.531(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P2 F5 1.532(4) . ?
P2 F4 1.545(3) . ?
P2 F1 1.570(3) . ?
P2 F2 1.579(3) . ?
P2 F3 1.586(3) . ?
P2 F6 1.617(4) . ?
