#------------------------------------------------------------------------------
#$Date: 2018-08-17 02:46:43 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060913.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_4060913
loop_
_publ_author_name
'Ito, Jun-ichi'
'Shima, Takanori'
'Suzuki, Hiroharu'
_publ_section_title
;
 Synthesis of Group 8-Group 6 Heterotrimetallic Polyhydrido Complexes
 Having Only a C₅Me₅ Group as Auxiliary Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1333
_journal_page_last               1336
_journal_paper_doi               10.1021/om050963c
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C31 H54 Ru W2'
_chemical_formula_weight         895.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.46(3)
_cell_angle_beta                 100.65(3)
_cell_angle_gamma                110.17(3)
_cell_formula_units_Z            2
_cell_length_a                   8.039(8)
_cell_length_b                   11.224(16)
_cell_length_c                   19.51(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1605(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.853
_cod_duplicate_entry             4074868
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4060913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
W1 W 0.70399(6) 0.83709(4) 0.79275(2) 0.04710(18) Uani 1 1 d . . .
W2 W 0.59009(7) 0.78295(5) 0.65605(2) 0.05545(19) Uani 1 1 d . . .
Ru1 Ru 0.44291(12) 0.61493(7) 0.76749(4) 0.0468(2) Uani 1 1 d . . .
C1 C 1.0045(16) 0.9311(12) 0.8575(6) 0.054(3) Uani 1 1 d . . .
C2 C 0.9401(19) 1.0288(12) 0.8315(7) 0.070(4) Uani 1 1 d . . .
C3 C 0.796(2) 1.0332(11) 0.8652(7) 0.066(4) Uani 1 1 d . . .
C4 C 0.7747(14) 0.9379(11) 0.9127(5) 0.053(3) Uani 1 1 d . . .
C5 C 0.8992(18) 0.8799(10) 0.9077(5) 0.058(3) Uani 1 1 d . . .
C6 C 1.166(2) 0.905(2) 0.8398(8) 0.092(6) Uani 1 1 d . . .
H6A H 1.1950 0.9428 0.7985 0.138 Uiso 1 1 calc R . .
H6B H 1.1361 0.8129 0.8303 0.138 Uiso 1 1 calc R . .
H6C H 1.2701 0.9423 0.8794 0.138 Uiso 1 1 calc R . .
C7 C 1.029(3) 1.1213(19) 0.7847(11) 0.116(8) Uani 1 1 d . . .
H7A H 1.0820 1.0799 0.7543 0.174 Uiso 1 1 calc R . .
H7B H 1.1229 1.1970 0.8138 0.174 Uiso 1 1 calc R . .
H7C H 0.9377 1.1463 0.7560 0.174 Uiso 1 1 calc R . .
C8 C 0.713(3) 1.1287(16) 0.8593(11) 0.109(7) Uani 1 1 d . . .
H8A H 0.5877 1.0912 0.8629 0.164 Uiso 1 1 calc R . .
H8B H 0.7179 1.1584 0.8141 0.164 Uiso 1 1 calc R . .
H8C H 0.7791 1.2006 0.8970 0.164 Uiso 1 1 calc R . .
C9 C 0.646(2) 0.916(2) 0.9611(8) 0.100(6) Uani 1 1 d . . .
H9A H 0.5495 0.9470 0.9433 0.149 Uiso 1 1 calc R . .
H9B H 0.7110 0.9625 1.0079 0.149 Uiso 1 1 calc R . .
H9C H 0.5933 0.8252 0.9633 0.149 Uiso 1 1 calc R . .
C10 C 0.926(2) 0.7778(14) 0.9508(7) 0.075(4) Uani 1 1 d . . .
H10A H 1.0179 0.7500 0.9367 0.112 Uiso 1 1 calc R . .
H10B H 0.8120 0.7049 0.9425 0.112 Uiso 1 1 calc R . .
H10C H 0.9645 0.8133 1.0005 0.112 Uiso 1 1 calc R . .
C11 C 0.593(2) 0.850(2) 0.5459(8) 0.086(5) Uani 1 1 d . . .
C12 C 0.440(2) 0.7404(13) 0.5327(6) 0.067(4) Uani 1 1 d . . .
C13 C 0.322(2) 0.7628(11) 0.5730(6) 0.063(3) Uani 1 1 d . . .
C14 C 0.3938(19) 0.8837(12) 0.6113(6) 0.060(3) Uani 1 1 d . . .
C15 C 0.566(3) 0.9481(15) 0.5950(9) 0.097(7) Uani 1 1 d . . .
C16 C 0.749(4) 0.877(4) 0.5063(15) 0.190(18) Uani 1 1 d . . .
H16A H 0.8185 0.9689 0.5143 0.285 Uiso 1 1 calc R . .
H16B H 0.6978 0.8482 0.4561 0.285 Uiso 1 1 calc R . .
H16C H 0.8275 0.8321 0.5235 0.285 Uiso 1 1 calc R . .
C17 C 0.390(4) 0.623(2) 0.4780(9) 0.136(10) Uani 1 1 d . . .
H17A H 0.2974 0.5509 0.4903 0.205 Uiso 1 1 calc R . .
H17B H 0.4967 0.6016 0.4769 0.205 Uiso 1 1 calc R . .
H17C H 0.3429 0.6401 0.4320 0.205 Uiso 1 1 calc R . .
C18 C 0.122(3) 0.6705(19) 0.5663(11) 0.104(6) Uani 1 1 d . . .
H18A H 0.1130 0.5821 0.5571 0.156 Uiso 1 1 calc R . .
H18B H 0.0425 0.6879 0.5278 0.156 Uiso 1 1 calc R . .
H18C H 0.0848 0.6841 0.6100 0.156 Uiso 1 1 calc R . .
C19 C 0.301(3) 0.945(2) 0.6561(9) 0.102(6) Uani 1 1 d . . .
H19A H 0.3854 1.0293 0.6792 0.153 Uiso 1 1 calc R . .
H19B H 0.2634 0.8915 0.6915 0.153 Uiso 1 1 calc R . .
H19C H 0.1956 0.9522 0.6264 0.153 Uiso 1 1 calc R . .
C20 C 0.694(4) 1.0853(18) 0.6169(14) 0.169(15) Uani 1 1 d . . .
H20A H 0.8173 1.0882 0.6311 0.254 Uiso 1 1 calc R . .
H20B H 0.6616 1.1240 0.6562 0.254 Uiso 1 1 calc R . .
H20C H 0.6842 1.1322 0.5776 0.254 Uiso 1 1 calc R . .
C21 C 0.2621(17) 0.5125(11) 0.8317(6) 0.056(3) Uani 1 1 d . . .
C22 C 0.1564(19) 0.4980(13) 0.7615(7) 0.070(4) Uani 1 1 d . . .
C23 C 0.2282(18) 0.4302(11) 0.7144(6) 0.063(3) Uani 1 1 d . . .
C24 C 0.3735(19) 0.4056(11) 0.7557(7) 0.059(3) Uani 1 1 d . . .
C25 C 0.3944(17) 0.4566(11) 0.8275(6) 0.057(3) Uani 1 1 d . . .
C26 C 0.218(3) 0.5641(14) 0.8968(9) 0.086(5) Uani 1 1 d . . .
H26A H 0.3302 0.6067 0.9330 0.103 Uiso 1 1 calc R . .
H26B H 0.1643 0.6285 0.8852 0.103 Uiso 1 1 calc R . .
C27 C -0.015(2) 0.5259(19) 0.7448(11) 0.091(5) Uani 1 1 d . . .
H27A H -0.0136 0.5728 0.7051 0.136 Uiso 1 1 calc R . .
H27B H -0.0234 0.5770 0.7855 0.136 Uiso 1 1 calc R . .
H27C H -0.1194 0.4457 0.7329 0.136 Uiso 1 1 calc R . .
C28 C 0.150(3) 0.3822(15) 0.6359(8) 0.091(5) Uani 1 1 d . . .
H28A H 0.0190 0.3571 0.6259 0.137 Uiso 1 1 calc R . .
H28B H 0.1810 0.3088 0.6223 0.137 Uiso 1 1 calc R . .
H28C H 0.2011 0.4502 0.6094 0.137 Uiso 1 1 calc R . .
C29 C 0.483(3) 0.3312(14) 0.7288(11) 0.087(5) Uani 1 1 d . . .
H29A H 0.5723 0.3260 0.7680 0.131 Uiso 1 1 calc R . .
H29B H 0.5440 0.3752 0.6944 0.131 Uiso 1 1 calc R . .
H29C H 0.4010 0.2452 0.7068 0.131 Uiso 1 1 calc R . .
C30 C 0.528(3) 0.4403(16) 0.8897(9) 0.092(6) Uani 1 1 d . . .
H30A H 0.5692 0.5147 0.9261 0.137 Uiso 1 1 calc R . .
H30B H 0.6311 0.4322 0.8737 0.137 Uiso 1 1 calc R . .
H30C H 0.4672 0.3637 0.9087 0.137 Uiso 1 1 calc R . .
C31 C 0.096(5) 0.467(3) 0.9238(16) 0.171(14) Uani 1 1 d . . .
H31A H 0.1035 0.4956 0.9728 0.257 Uiso 1 1 calc R . .
H31B H 0.1264 0.3904 0.9204 0.257 Uiso 1 1 calc R . .
H31C H -0.0274 0.4464 0.8968 0.257 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
W1 C2 2.281(11) . ?
W1 C3 2.324(11) . ?
W1 C1 2.335(11) . ?
W1 C4 2.394(9) . ?
W1 C5 2.395(9) . ?
W1 Ru1 2.585(3) . ?
W1 W2 2.605(4) . ?
W2 C15 2.324(14) . ?
W2 C14 2.325(12) . ?
W2 C11 2.331(13) . ?
W2 C13 2.372(13) . ?
W2 C12 2.414(12) . ?
W2 Ru1 3.120(3) . ?
Ru1 C25 2.167(11) . ?
Ru1 C21 2.179(11) . ?
Ru1 C22 2.198(13) . ?
Ru1 C24 2.202(12) . ?
Ru1 C23 2.211(11) . ?
C1 C5 1.437(17) . ?
C1 C2 1.45(2) . ?
C1 C6 1.52(2) . ?
C2 C3 1.45(2) . ?
C2 C7 1.52(2) . ?
C3 C8 1.44(2) . ?
C3 C4 1.455(19) . ?
C4 C5 1.382(18) . ?
C4 C9 1.50(2) . ?
C5 C10 1.523(17) . ?
C11 C12 1.37(2) . ?
C11 C15 1.51(3) . ?
C11 C16 1.55(3) . ?
C12 C13 1.41(2) . ?
C12 C17 1.52(2) . ?
C13 C14 1.371(17) . ?
C13 C18 1.56(2) . ?
C14 C15 1.43(2) . ?
C14 C19 1.51(2) . ?
C15 C20 1.50(2) . ?
C21 C25 1.420(19) . ?
C21 C22 1.438(19) . ?
C21 C26 1.506(19) . ?
C22 C23 1.47(2) . ?
C22 C27 1.50(2) . ?
C23 C24 1.413(19) . ?
C23 C28 1.522(18) . ?
C24 C25 1.429(18) . ?
C24 C29 1.53(2) . ?
C25 C30 1.531(19) . ?
C26 C31 1.41(3) . ?
