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#$Date: 2016-03-21 06:16:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178500 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062087.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_4062087
loop_
_publ_author_name
'Akiko Inagaki'
'Toshiro Takao'
'Makoto Moriya'
'Hiroharu Suzuki '
_publ_section_title
;
 Thermal Skeletal Rearrangement of a nido-Ruthenacyclopentadiene Complex
 Involving Reversible Rapture and Formation of a Ruthenium-Ruthenium Bond
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2196
_journal_page_last               2198
_journal_paper_doi               10.1021/om030175s
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C35 H52 Ru3'
_chemical_formula_weight         775.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.795(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.949(4)
_cell_length_b                   17.795(5)
_cell_length_c                   17.362(3)
_cell_measurement_temperature    253(2)
_cell_volume                     3221.1(15)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.600
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.42517(3) 0.263472(17) 0.360574(17) 0.02655(8) Uani 1 1 d . . .
Ru2 Ru 0.23234(3) 0.340758(17) 0.252898(17) 0.02647(8) Uani 1 1 d . . .
Ru3 Ru 0.22881(3) 0.183011(17) 0.259947(18) 0.02709(8) Uani 1 1 d . . .
C1 C 0.4123(4) 0.3264(2) 0.2499(2) 0.0333(8) Uani 1 1 d . . .
C2 C 0.4716(4) 0.2574(2) 0.2437(2) 0.0330(8) Uani 1 1 d . . .
C3 C 0.4087(4) 0.1915(2) 0.2550(2) 0.0323(8) Uani 1 1 d . . .
C4 C 0.6020(4) 0.2546(3) 0.2295(3) 0.0482(11) Uani 1 1 d . . .
H4A H 0.6521 0.2972 0.2548 0.072 Uiso 1 1 calc R . .
H4B H 0.5905 0.2556 0.1724 0.072 Uiso 1 1 calc R . .
H4C H 0.6455 0.2092 0.2523 0.072 Uiso 1 1 calc R . .
C5 C 0.2273(3) 0.2659(2) 0.3348(2) 0.0266(7) Uani 1 1 d . . .
C6 C 0.4460(5) 0.2455(3) 0.4903(2) 0.0456(11) Uani 1 1 d . . .
C7 C 0.4768(4) 0.3216(3) 0.4792(2) 0.0402(10) Uani 1 1 d . . .
C8 C 0.5852(4) 0.3230(3) 0.4499(2) 0.0402(10) Uani 1 1 d . . .
C9 C 0.6224(4) 0.2462(3) 0.4445(3) 0.0464(11) Uani 1 1 d . . .
C10 C 0.5348(5) 0.1998(3) 0.4697(3) 0.0490(12) Uani 1 1 d . . .
C11 C 0.3447(6) 0.2205(4) 0.5273(3) 0.0709(17) Uani 1 1 d . . .
H11A H 0.3097 0.2636 0.5463 0.106 Uiso 1 1 calc R . .
H11B H 0.3824 0.1873 0.5718 0.106 Uiso 1 1 calc R . .
H11C H 0.2776 0.1947 0.4873 0.106 Uiso 1 1 calc R . .
C12 C 0.4171(5) 0.3893(3) 0.5044(3) 0.0628(15) Uani 1 1 d . . .
H12A H 0.3254 0.3851 0.4844 0.094 Uiso 1 1 calc R . .
H12B H 0.4438 0.4337 0.4825 0.094 Uiso 1 1 calc R . .
H12C H 0.4439 0.3925 0.5623 0.094 Uiso 1 1 calc R . .
C13 C 0.6527(5) 0.3918(3) 0.4349(3) 0.0636(15) Uani 1 1 d . . .
H13A H 0.7091 0.3786 0.4042 0.095 Uiso 1 1 calc R . .
H13B H 0.7017 0.4132 0.4857 0.095 Uiso 1 1 calc R . .
H13C H 0.5907 0.4277 0.4052 0.095 Uiso 1 1 calc R . .
C14 C 0.7410(5) 0.2204(4) 0.4266(4) 0.081(2) Uani 1 1 d . . .
H14A H 0.7639 0.2564 0.3921 0.121 Uiso 1 1 calc R . .
H14B H 0.7254 0.1726 0.3999 0.121 Uiso 1 1 calc R . .
H14C H 0.8100 0.2159 0.4763 0.121 Uiso 1 1 calc R . .
C15 C 0.5482(7) 0.1151(3) 0.4825(4) 0.086(2) Uani 1 1 d . . .
H15A H 0.5831 0.0935 0.4431 0.128 Uiso 1 1 calc R . .
H15B H 0.4655 0.0936 0.4767 0.128 Uiso 1 1 calc R . .
H15C H 0.6046 0.1049 0.5358 0.128 Uiso 1 1 calc R . .
C16 C 0.0366(4) 0.3931(3) 0.2204(3) 0.0427(10) Uani 1 1 d . . .
C17 C 0.1176(4) 0.4315(2) 0.2891(3) 0.0414(10) Uani 1 1 d . . .
C18 C 0.2198(4) 0.4659(2) 0.2669(3) 0.0375(9) Uani 1 1 d . . .
C19 C 0.2004(4) 0.4504(2) 0.1842(3) 0.0367(9) Uani 1 1 d . . .
C20 C 0.0904(4) 0.4046(2) 0.1552(2) 0.0392(10) Uani 1 1 d . . .
C21 C -0.0891(5) 0.3574(3) 0.2149(4) 0.0697(17) Uani 1 1 d . . .
H21A H -0.1186 0.3290 0.1657 0.105 Uiso 1 1 calc R . .
H21B H -0.1507 0.3957 0.2153 0.105 Uiso 1 1 calc R . .
H21C H -0.0789 0.3245 0.2603 0.105 Uiso 1 1 calc R . .
C22 C 0.0909(6) 0.4396(3) 0.3682(3) 0.0664(16) Uani 1 1 d . . .
H22A H 0.1558 0.4704 0.4040 0.100 Uiso 1 1 calc R . .
H22B H 0.0912 0.3909 0.3921 0.100 Uiso 1 1 calc R . .
H22C H 0.0085 0.4626 0.3595 0.100 Uiso 1 1 calc R . .
C23 C 0.3190(5) 0.5181(3) 0.3164(3) 0.0612(14) Uani 1 1 d . . .
H23A H 0.3128 0.5204 0.3703 0.092 Uiso 1 1 calc R . .
H23B H 0.3055 0.5673 0.2927 0.092 Uiso 1 1 calc R . .
H23C H 0.4026 0.5004 0.3181 0.092 Uiso 1 1 calc R . .
C24 C 0.2789(5) 0.4808(3) 0.1335(3) 0.0583(14) Uani 1 1 d . . .
H24A H 0.2784 0.4455 0.0917 0.087 Uiso 1 1 calc R . .
H24B H 0.3655 0.4889 0.1671 0.087 Uiso 1 1 calc R . .
H24C H 0.2428 0.5276 0.1095 0.087 Uiso 1 1 calc R . .
C25 C 0.0317(5) 0.3794(3) 0.0697(3) 0.0614(14) Uani 1 1 d . . .
H25A H -0.0262 0.3385 0.0683 0.092 Uiso 1 1 calc R . .
H25B H 0.0981 0.3631 0.0480 0.092 Uiso 1 1 calc R . .
H25C H -0.0145 0.4204 0.0380 0.092 Uiso 1 1 calc R . .
C26 C 0.0533(4) 0.1211(2) 0.2750(3) 0.0371(9) Uani 1 1 d . . .
C27 C 0.1649(4) 0.0776(2) 0.3095(3) 0.0367(9) Uani 1 1 d . . .
C28 C 0.2193(4) 0.0594(2) 0.2471(3) 0.0426(11) Uani 1 1 d . . .
C29 C 0.1425(5) 0.0918(3) 0.1740(3) 0.0525(14) Uani 1 1 d . . .
C30 C 0.0393(4) 0.1312(3) 0.1921(3) 0.0462(11) Uani 1 1 d . . .
C31 C -0.0371(5) 0.1472(3) 0.3194(4) 0.0666(16) Uani 1 1 d . . .
H31A H 0.0111 0.1682 0.3706 0.100 Uiso 1 1 calc R . .
H31B H -0.0867 0.1054 0.3281 0.100 Uiso 1 1 calc R . .
H31C H -0.0936 0.1848 0.2878 0.100 Uiso 1 1 calc R . .
C32 C 0.2033(6) 0.0458(3) 0.3931(3) 0.0626(15) Uani 1 1 d . . .
H32A H 0.2902 0.0282 0.4071 0.094 Uiso 1 1 calc R . .
H32B H 0.1476 0.0047 0.3952 0.094 Uiso 1 1 calc R . .
H32C H 0.1967 0.0840 0.4306 0.094 Uiso 1 1 calc R . .
C33 C 0.3337(6) 0.0081(3) 0.2577(4) 0.078(2) Uani 1 1 d . . .
H33A H 0.3935 0.0154 0.3106 0.117 Uiso 1 1 calc R . .
H33B H 0.3745 0.0198 0.2175 0.117 Uiso 1 1 calc R . .
H33C H 0.3055 -0.0432 0.2518 0.117 Uiso 1 1 calc R . .
C34 C 0.1560(8) 0.0803(4) 0.0914(3) 0.102(3) Uani 1 1 d . . .
H34A H 0.1272 0.1245 0.0593 0.153 Uiso 1 1 calc R . .
H34B H 0.1051 0.0380 0.0659 0.153 Uiso 1 1 calc R . .
H34C H 0.2444 0.0711 0.0961 0.153 Uiso 1 1 calc R . .
C35 C -0.0709(6) 0.1665(4) 0.1298(4) 0.085(2) Uani 1 1 d . . .
H35A H -0.0412 0.1891 0.0886 0.128 Uiso 1 1 calc R . .
H35B H -0.1087 0.2043 0.1548 0.128 Uiso 1 1 calc R . .
H35C H -0.1338 0.1288 0.1059 0.128 Uiso 1 1 calc R . .
H1 H 0.4680 0.3729 0.2435 0.056(14) Uiso 1 1 d R . .
H6 H 0.1916 0.2663 0.1918 0.09(2) Uiso 1 1 d R . .
H3 H 0.4576 0.1450 0.2501 0.033(11) Uiso 1 1 d R . .
H5 H 0.1815 0.2644 0.3774 0.034(11) Uiso 1 1 d 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
Ru1 C5 2.075(4) . ?
Ru1 C1 2.191(4) . ?
Ru1 C3 2.198(4) . ?
Ru1 C6 2.216(4) . ?
Ru1 C7 2.218(4) . ?
Ru1 C10 2.219(4) . ?
Ru1 C8 2.222(4) . ?
Ru1 C9 2.227(4) . ?
Ru1 C2 2.240(4) . ?
Ru1 Ru3 2.7256(8) . ?
Ru1 Ru2 2.7261(8) . ?
Ru2 C5 1.961(4) . ?
Ru2 C1 2.003(4) . ?
Ru2 C20 2.230(4) . ?
Ru2 C16 2.245(4) . ?
Ru2 C18 2.249(4) . ?
Ru2 C17 2.251(4) . ?
Ru2 C19 2.258(4) . ?
Ru2 Ru3 2.8106(8) . ?
Ru3 C5 1.970(4) . ?
Ru3 C3 2.004(4) . ?
Ru3 C28 2.211(4) . ?
Ru3 C29 2.212(4) . ?
Ru3 C30 2.248(4) . ?
Ru3 C27 2.262(4) . ?
Ru3 C26 2.298(4) . ?
C1 C2 1.408(5) . ?
C2 C3 1.404(5) . ?
C2 C4 1.522(5) . ?
C6 C10 1.395(7) . ?
C6 C7 1.424(6) . ?
C6 C11 1.509(7) . ?
C7 C8 1.427(6) . ?
C7 C12 1.498(6) . ?
C8 C9 1.437(6) . ?
C8 C13 1.493(6) . ?
C9 C10 1.432(7) . ?
C9 C14 1.497(7) . ?
C10 C15 1.524(7) . ?
C16 C17 1.426(6) . ?
C16 C20 1.441(6) . ?
C16 C21 1.493(6) . ?
C17 C18 1.428(6) . ?
C17 C22 1.496(6) . ?
C18 C19 1.414(6) . ?
C18 C23 1.486(6) . ?
C19 C20 1.413(6) . ?
C19 C24 1.506(6) . ?
C20 C25 1.494(6) . ?
C26 C30 1.412(6) . ?
C26 C27 1.415(6) . ?
C26 C31 1.502(6) . ?
C27 C28 1.425(5) . ?
C27 C32 1.492(6) . ?
C28 C29 1.412(7) . ?
C28 C33 1.514(7) . ?
C29 C30 1.443(7) . ?
C29 C34 1.501(6) . ?
C30 C35 1.491(7) . ?
