#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061968.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_4061968
loop_
_publ_author_name
'Sonja Pavlik, Kurt Mereiter, Roland Schmid, Karl Kirchner'
_publ_section_title
;
Regioselective Coupling of Alkynes mediated by [RuCp(PPh2NHPh)(CH3CN)2]+:
 Formation of eta4-Diene Amido Complexes via Double Migration of the
 PPh2PNHPh Ligand
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C35 H41 N P Ru 1+,  F6 P 1-'
_chemical_formula_sum            'C35 H41 F6 N P2 Ru'
_chemical_formula_weight         752.70
_chemical_name_common
;
[RuCp(eta4-C4H3(n-Bu)2-PPh2-kappa1-(N)-NPh)]PF6 (2b)
;
_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                 96.731(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.406(2)
_cell_length_b                   11.2173(15)
_cell_length_c                   21.209(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3403.7(8)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.469
_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               4061968
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 0.060974(14) -0.01165(3) 0.173645(10) 0.02348(7) Uani 1 1 d . . .
P1 P -0.12281(5) 0.08919(6) 0.16943(3) 0.02479(14) Uani 1 1 d . . .
N1 N -0.08473(16) -0.0232(2) 0.13379(12) 0.0291(5) Uani 1 1 d . . .
C1 C 0.1126(2) -0.0453(4) 0.08047(15) 0.0426(8) Uani 1 1 d . . .
H1 H 0.0736 -0.0635 0.0424 0.051 Uiso 1 1 calc R . .
C2 C 0.1410(2) 0.0692(3) 0.10143(18) 0.0441(8) Uani 1 1 d . . .
H2 H 0.1245 0.1419 0.0800 0.053 Uiso 1 1 calc R . .
C3 C 0.1976(2) 0.0577(3) 0.15933(18) 0.0446(8) Uani 1 1 d . . .
H3 H 0.2258 0.1215 0.1840 0.054 Uiso 1 1 calc R . .
C4 C 0.2058(2) -0.0653(3) 0.17509(16) 0.0397(7) Uani 1 1 d . . .
H4 H 0.2408 -0.0983 0.2117 0.048 Uiso 1 1 calc R . .
C5 C 0.1525(2) -0.1294(3) 0.12618(16) 0.0397(7) Uani 1 1 d . . .
H5 H 0.1446 -0.2135 0.1241 0.048 Uiso 1 1 calc R . .
C6 C -0.1706(2) 0.2060(2) 0.11744(14) 0.0293(5) Uani 1 1 d . . .
C7 C -0.1172(2) 0.2466(3) 0.07053(16) 0.0408(7) Uani 1 1 d . . .
H7 H -0.0573 0.2131 0.0676 0.049 Uiso 1 1 calc R . .
C8 C -0.1511(3) 0.3348(3) 0.02861(17) 0.0499(9) Uani 1 1 d . . .
H8 H -0.1153 0.3609 -0.0036 0.060 Uiso 1 1 calc R . .
C9 C -0.2378(3) 0.3850(4) 0.03380(19) 0.0528(9) Uani 1 1 d . . .
H9 H -0.2612 0.4457 0.0050 0.063 Uiso 1 1 calc R . .
C10 C -0.2905(3) 0.3478(3) 0.08030(19) 0.0524(9) Uani 1 1 d . . .
H10 H -0.3497 0.3832 0.0836 0.063 Uiso 1 1 calc R . .
C11 C -0.2568(2) 0.2576(3) 0.12272(17) 0.0424(7) Uani 1 1 d . . .
H11 H -0.2929 0.2320 0.1549 0.051 Uiso 1 1 calc R . .
C12 C -0.20645(19) 0.0632(2) 0.22511(13) 0.0282(5) Uani 1 1 d . . .
C13 C -0.2761(2) -0.0236(3) 0.21562(15) 0.0337(6) Uani 1 1 d . . .
H13 H -0.2786 -0.0757 0.1801 0.040 Uiso 1 1 calc R . .
C14 C -0.3420(2) -0.0333(3) 0.25866(16) 0.0389(7) Uani 1 1 d . . .
H14 H -0.3899 -0.0916 0.2519 0.047 Uiso 1 1 calc R . .
C15 C -0.3384(2) 0.0400(3) 0.31034(16) 0.0403(7) Uani 1 1 d . . .
H15 H -0.3834 0.0321 0.3394 0.048 Uiso 1 1 calc R . .
C16 C -0.2688(3) 0.1260(3) 0.32040(17) 0.0473(8) Uani 1 1 d . . .
H16 H -0.2664 0.1772 0.3562 0.057 Uiso 1 1 calc R . .
C17 C -0.2031(2) 0.1371(3) 0.27817(16) 0.0430(8) Uani 1 1 d . . .
H17 H -0.1552 0.1955 0.2854 0.052 Uiso 1 1 calc R . .
C18 C -0.13249(19) -0.1039(2) 0.09133(12) 0.0273(5) Uani 1 1 d . . .
C19 C -0.2216(2) -0.0796(3) 0.05973(14) 0.0324(6) Uani 1 1 d . . .
H19 H -0.2512 -0.0062 0.0673 0.039 Uiso 1 1 calc R . .
C20 C -0.2674(2) -0.1608(3) 0.01763(14) 0.0378(7) Uani 1 1 d . . .
H20 H -0.3279 -0.1429 -0.0031 0.045 Uiso 1 1 calc R . .
C21 C -0.2248(2) -0.2687(3) 0.00562(15) 0.0408(7) Uani 1 1 d . . .
H21 H -0.2559 -0.3245 -0.0232 0.049 Uiso 1 1 calc R . .
C22 C -0.1369(2) -0.2935(3) 0.03615(15) 0.0370(7) Uani 1 1 d . . .
H22 H -0.1074 -0.3666 0.0278 0.044 Uiso 1 1 calc R . .
C23 C -0.0907(2) -0.2129(3) 0.07897(14) 0.0314(6) Uani 1 1 d . . .
H23 H -0.0305 -0.2320 0.0999 0.038 Uiso 1 1 calc R . .
C24 C -0.01575(19) 0.1421(2) 0.20941(13) 0.0281(5) Uani 1 1 d . . .
H24 H 0.0041 0.2218 0.1946 0.034 Uiso 1 1 calc R . .
C25 C 0.04427(19) 0.0934(2) 0.26058(13) 0.0274(5) Uani 1 1 d . . .
C26 C 0.1117(2) 0.1780(3) 0.29782(15) 0.0370(7) Uani 1 1 d . . .
H26A H 0.1276 0.2440 0.2700 0.044 Uiso 1 1 calc R . .
H26B H 0.1701 0.1352 0.3133 0.044 Uiso 1 1 calc R . .
C27 C 0.0665(3) 0.2287(3) 0.35489(17) 0.0478(8) Uani 1 1 d . . .
H27A H 0.1105 0.2861 0.3779 0.057 Uiso 1 1 calc R . .
H27B H 0.0093 0.2730 0.3386 0.057 Uiso 1 1 calc R . .
C28 C 0.0411(3) 0.1345(4) 0.40150(19) 0.0596(10) Uani 1 1 d . . .
H28A H 0.0979 0.0890 0.4175 0.072 Uiso 1 1 calc R . .
H28B H -0.0043 0.0781 0.3791 0.072 Uiso 1 1 calc R . .
C29 C -0.0010(4) 0.1889(6) 0.4574(2) 0.0885(17) Uani 1 1 d . . .
H29A H -0.0165 0.1254 0.4861 0.133 Uiso 1 1 calc R . .
H29B H -0.0578 0.2330 0.4418 0.133 Uiso 1 1 calc R . .
H29C H 0.0443 0.2434 0.4803 0.133 Uiso 1 1 calc R . .
C30 C 0.0550(2) -0.0303(2) 0.27544(13) 0.0284(5) Uani 1 1 d . . .
H30 H 0.1161 -0.0513 0.3003 0.034 Uiso 1 1 calc R . .
C31 C 0.0063(2) -0.1283(2) 0.24648(13) 0.0294(5) Uani 1 1 d . . .
H31 H -0.0630 -0.1213 0.2465 0.035 Uiso 1 1 calc R . .
C32 C 0.0424(2) -0.2514(3) 0.26427(15) 0.0356(6) Uani 1 1 d . . .
H32A H 0.1115 -0.2495 0.2723 0.043 Uiso 1 1 calc R . .
H32B H 0.0245 -0.3069 0.2286 0.043 Uiso 1 1 calc R . .
C33 C 0.0021(2) -0.2960(3) 0.32396(16) 0.0401(7) Uani 1 1 d . . .
H33A H 0.0115 -0.2334 0.3570 0.048 Uiso 1 1 calc R . .
H33B H -0.0660 -0.3077 0.3135 0.048 Uiso 1 1 calc R . .
C34 C 0.0447(3) -0.4113(3) 0.35133(17) 0.0445(8) Uani 1 1 d . . .
H34A H 0.1122 -0.3985 0.3647 0.053 Uiso 1 1 calc R . .
H34B H 0.0389 -0.4731 0.3178 0.053 Uiso 1 1 calc R . .
C35 C -0.0014(3) -0.4561(4) 0.40788(19) 0.0513(9) Uani 1 1 d . . .
H35A H 0.0294 -0.5296 0.4241 0.077 Uiso 1 1 calc R . .
H35B H -0.0677 -0.4721 0.3945 0.077 Uiso 1 1 calc R . .
H35C H 0.0044 -0.3954 0.4414 0.077 Uiso 1 1 calc R . .
P2 P 0.37116(5) -0.03558(7) 0.35245(4) 0.02924(16) Uani 1 1 d . . .
F1 F 0.32300(15) 0.0549(2) 0.30003(11) 0.0552(6) Uani 1 1 d . . .
F2 F 0.41811(17) -0.1280(2) 0.40269(12) 0.0632(6) Uani 1 1 d . . .
F3 F 0.30308(16) -0.1391(2) 0.32200(11) 0.0550(6) Uani 1 1 d . . .
F4 F 0.43804(17) 0.0681(2) 0.38150(12) 0.0608(6) Uani 1 1 d . . .
F5 F 0.29500(19) -0.0025(2) 0.39873(12) 0.0599(6) Uani 1 1 d . . .
F6 F 0.44587(15) -0.0693(2) 0.30532(11) 0.0539(5) 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
Ru C4 2.169(3) . ?
Ru C3 2.170(3) . ?
Ru N1 2.173(2) . ?
Ru C30 2.181(3) . ?
Ru C5 2.192(3) . ?
Ru C2 2.216(3) . ?
Ru C1 2.224(3) . ?
Ru C25 2.225(3) . ?
Ru C24 2.229(3) . ?
Ru C31 2.237(3) . ?
Ru P1 2.8708(8) . ?
P1 N1 1.599(2) . ?
P1 C24 1.773(3) . ?
P1 C6 1.797(3) . ?
P1 C12 1.807(3) . ?
N1 C18 1.400(3) . ?
C1 C2 1.404(5) . ?
C1 C5 1.425(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.387(4) . ?
C6 C7 1.403(4) . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.394(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.402(4) . ?
C18 C19 1.404(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.416(4) . ?
C24 H24 1.0000 . ?
C25 C30 1.427(4) . ?
C25 C26 1.512(4) . ?
C26 C27 1.548(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.406(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.508(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.537(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
P2 F2 1.581(2) . ?
P2 F4 1.588(2) . ?
P2 F6 1.598(2) . ?
P2 F5 1.599(2) . ?
P2 F1 1.602(2) . ?
P2 F3 1.606(2) . ?
