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#$Date: 2018-08-17 01:15:30 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060957.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_4060957
loop_
_publ_author_name
'Hermatschweiler, René'
'Fernández, Ignacio'
'Pregosin, Paul S.'
'Breher, Frank'
_publ_section_title
;
 Catalytic Allylic Alkylation and Allylic Phenolation Reactions with
 Ruthenium Complexes. Solid-State Structures of a Model Catalytic DMF
 Intermediate, [Ru(Cp*)(Cl)(η3-C3H5)(DMF)](PF6), and a New Tetranuclear
 Salt, [Ru(Cp){Ru(Cp)(η6-p-CH3C6H4CN)}3](PF6)4
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1440
_journal_page_last               1447
_journal_paper_doi               10.1021/om051050l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C44 H41 N3 Ru4, 4(F6 P)'
_chemical_formula_sum            'C44 H41 F24 N3 P4 Ru4'
_chemical_formula_weight         1595.96
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.5476(5)
_cell_length_b                   17.5476(5)
_cell_length_c                   30.2034(17)
_cell_measurement_temperature    200(2)
_cell_volume                     8054.2(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.974
_cod_duplicate_entry             4074953
_cod_original_sg_symbol_Hall     R3-2"c
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4060957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Ru1 Ru 0.40420(3) 0.36375(3) 0.166236(12) 0.03977(13) Uani 1 1 d . . .
Ru2 Ru 0.6667 0.3333 0.03971(3) 0.03856(18) Uani 1 3 d S . .
C12 C 0.5188(4) 0.4385(4) 0.1248(2) 0.0437(13) Uani 1 1 d . . .
C11 C 0.4475(5) 0.4394(4) 0.1054(2) 0.0468(14) Uani 1 1 d . . .
H11 H 0.4308 0.4191 0.0759 0.056 Uiso 1 1 calc R . .
C13 C 0.5431(5) 0.4656(4) 0.1699(2) 0.0505(15) Uani 1 1 d . . .
H13 H 0.5908 0.4635 0.1836 0.061 Uiso 1 1 calc R . .
C14 C 0.4937(5) 0.4950(5) 0.1927(2) 0.0544(17) Uani 1 1 d . . .
H14 H 0.5083 0.5124 0.2227 0.065 Uiso 1 1 calc R . .
C10 C 0.4005(5) 0.4704(5) 0.1295(2) 0.0552(17) Uani 1 1 d . . .
H10 H 0.3522 0.4714 0.1160 0.066 Uiso 1 1 calc R . .
C15 C 0.4235(5) 0.5004(4) 0.1739(2) 0.0488(16) Uani 1 1 d . . .
P1 P 0.66376(14) 0.74345(15) 0.17357(7) 0.0666(6) Uani 1 1 d . . .
F1 F 0.6995(10) 0.6918(11) 0.1558(7) 0.264(10) Uani 1 1 d . . .
N1 N 0.6037(3) 0.3786(3) 0.08014(18) 0.0451(12) Uani 1 1 d . . .
C16 C 0.5672(4) 0.4035(4) 0.1005(2) 0.0454(13) Uani 1 1 d . . .
F2 F 0.6240(5) 0.6786(5) 0.2135(2) 0.163(5) Uani 1 1 d . . .
C21 C 0.3859(7) 0.2355(5) 0.1784(4) 0.077(3) Uani 1 1 d . . .
H21 H 0.4289 0.2195 0.1714 0.092 Uiso 1 1 calc R . .
F3 F 0.5792(4) 0.6881(5) 0.1473(2) 0.125(3) Uani 1 1 d . . .
C20 C 0.3816(9) 0.2703(6) 0.2170(4) 0.092(3) Uani 1 1 d . . .
H20 H 0.4215 0.2842 0.2409 0.110 Uiso 1 1 calc R . .
C17 C 0.3755(6) 0.5347(5) 0.1992(3) 0.075(2) Uani 1 1 d . . .
H17A H 0.3208 0.4855 0.2108 0.113 Uiso 1 1 calc R . .
H17B H 0.3615 0.5709 0.1798 0.113 Uiso 1 1 calc R . .
H17C H 0.4121 0.5707 0.2239 0.113 Uiso 1 1 calc R . .
C22 C 0.3213(9) 0.2260(5) 0.1507(3) 0.095(4) Uani 1 1 d . . .
H22 H 0.3103 0.2040 0.1212 0.114 Uiso 1 1 calc R . .
C23 C 0.2726(6) 0.2571(6) 0.1763(5) 0.093(3) Uani 1 1 d U . .
H23 H 0.2222 0.2600 0.1674 0.111 Uiso 1 1 calc R . .
F4 F 0.7480(5) 0.8019(5) 0.2022(3) 0.140(3) Uani 1 1 d . . .
F5 F 0.7017(6) 0.8101(5) 0.1362(2) 0.162(4) Uani 1 1 d . . .
F6 F 0.6264(8) 0.7986(9) 0.1970(4) 0.206(5) Uani 1 1 d . . .
C24 C 0.3159(9) 0.2819(7) 0.2167(4) 0.103(4) Uani 1 1 d . . .
H24 H 0.2986 0.3045 0.2408 0.123 Uiso 1 1 calc R . .
P2 P 0.6667 0.3333 0.22982(14) 0.0672(9) Uani 1 3 d S . .
F8 F 0.6162(8) 0.3673(8) 0.2554(5) 0.212(6) Uani 1 1 d . . .
C30 C 0.5889(7) 0.2839(8) -0.0194(3) 0.059(2) Uani 0.83333 1 d P . .
H30 H 0.5272 0.2449 -0.0200 0.071 Uiso 0.83333 1 calc PR . .
C31 C 0.6187(8) 0.3616(9) -0.0191(3) 0.064(3) Uani 0.83333 1 d P . .
H31 H 0.5796 0.3843 -0.0185 0.077 Uiso 0.83333 1 calc PR . .
F7 F 0.5864(6) 0.2827(6) 0.1982(5) 0.178(4) 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
Ru1 C20 2.131(8) . ?
Ru1 C24 2.135(8) . ?
Ru1 C21 2.140(7) . ?
Ru1 C23 2.146(9) . ?
Ru1 C22 2.160(8) . ?
Ru1 C12 2.166(6) . ?
Ru1 C11 2.169(6) . ?
Ru1 C13 2.189(7) . ?
Ru1 C14 2.189(7) . ?
Ru1 C10 2.204(7) . ?
Ru1 C15 2.259(6) . ?
Ru2 N1 2.055(5) . ?
Ru2 N1 2.055(5) 3_665 ?
Ru2 N1 2.055(5) 2_655 ?
Ru2 C31 2.127(8) . ?
Ru2 C31 2.127(8) 2_655 ?
Ru2 C31 2.127(8) 3_665 ?
Ru2 C30 2.150(8) 3_665 ?
Ru2 C30 2.150(8) . ?
Ru2 C30 2.150(8) 2_655 ?
C12 C11 1.389(9) . ?
C12 C13 1.436(10) . ?
C12 C16 1.470(9) . ?
C11 C10 1.397(10) . ?
C11 H11 0.9500 . ?
C13 C14 1.393(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(12) . ?
C14 H14 0.9500 . ?
C10 C15 1.422(10) . ?
C10 H10 0.9500 . ?
C15 C17 1.472(10) . ?
P1 F1 1.440(10) . ?
P1 F5 1.518(7) . ?
P1 F3 1.527(6) . ?
P1 F2 1.562(7) . ?
P1 F4 1.571(6) . ?
P1 F6 1.582(10) . ?
N1 C16 1.121(8) . ?
C21 C20 1.334(15) . ?
C21 C22 1.352(15) . ?
C21 H21 0.9500 . ?
C20 C24 1.267(17) . ?
C20 H20 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C23 1.446(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
P2 F8 1.504(9) . ?
P2 F8 1.504(9) 3_665 ?
P2 F8 1.504(9) 2_655 ?
P2 F7 1.560(10) . ?
P2 F7 1.560(10) 3_665 ?
P2 F7 1.560(10) 2_655 ?
C30 C31 1.177(13) 2_655 ?
C30 C31 1.191(13) . ?
C30 H30 0.9500 . ?
C31 C30 1.177(13) 3_665 ?
C31 H31 0.9500 . ?
