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#$Date: 2018-08-17 05:39:17 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060899.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_4060899
loop_
_publ_author_name
'Cabeza, Javier A.'
'del Río, Ignacio'
'Fernández-Colinas, José M.'
'García-Álvarez, Pablo'
'Miguel, Daniel'
_publ_section_title
;
 Reactivity of Diphenylbutadiyne with a Hexaruthenium Dihydride. Unusual
 1,1- andtrans-1,2-Additions of Two Hydrogen Atoms to an Internal CC
 Triple Bond
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1492
_journal_page_last               1499
_journal_paper_doi               10.1021/om050941q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C37 H18 N2 O15 Ru6, C H2 Cl2'
_chemical_formula_sum            'C38 H20 Cl2 N2 O15 Ru6'
_chemical_formula_weight         1421.88
_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                 117.6780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.57970(10)
_cell_length_b                   31.0551(4)
_cell_length_c                   12.7125(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4398.03(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.147
_cod_duplicate_entry             4074848
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060899
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
C1 C 0.1873(3) 0.15396(12) 0.3389(3) 0.0239(8) Uani 1 1 d . . .
C2 C 0.2717(4) 0.16721(14) 0.4514(4) 0.0328(9) Uani 1 1 d . . .
H2 H 0.3462 0.1773 0.4640 0.039 Uiso 1 1 calc R . .
C3 C 0.2439(4) 0.16521(16) 0.5442(4) 0.0421(11) Uani 1 1 d . . .
H3 H 0.3005 0.1725 0.6210 0.051 Uiso 1 1 calc R . .
C4 C 0.1303(4) 0.15215(17) 0.5205(4) 0.0447(12) Uani 1 1 d . . .
H4 H 0.1093 0.1513 0.5816 0.054 Uiso 1 1 calc R . .
C5 C 0.0480(4) 0.14033(15) 0.4078(4) 0.0377(10) Uani 1 1 d . . .
C6 C -0.0777(5) 0.1292(2) 0.3842(5) 0.0610(16) Uani 1 1 d . . .
H6A H -0.0935 0.1420 0.4444 0.091 Uiso 1 1 calc R . .
H6B H -0.0858 0.0985 0.3855 0.091 Uiso 1 1 calc R . .
H6C H -0.1341 0.1401 0.3078 0.091 Uiso 1 1 calc R . .
C7 C 0.2577(3) 0.18060(12) 0.0646(3) 0.0242(8) Uani 1 1 d . . .
C8 C 0.2352(3) 0.13506(12) 0.0511(3) 0.0224(7) Uani 1 1 d . . .
C9 C 0.2646(4) 0.10878(12) -0.0278(3) 0.0251(8) Uani 1 1 d . . .
C10 C 0.3705(4) 0.11193(13) -0.0344(4) 0.0282(8) Uani 1 1 d . . .
C11 C 0.2889(4) 0.20320(12) -0.0220(4) 0.0288(8) Uani 1 1 d . . .
C12 C 0.2074(4) 0.20372(14) -0.1425(4) 0.0369(10) Uani 1 1 d . . .
H12 H 0.1347 0.1892 -0.1697 0.044 Uiso 1 1 calc R . .
C13 C 0.2341(6) 0.22569(18) -0.2223(5) 0.0534(14) Uani 1 1 d . . .
H13 H 0.1777 0.2266 -0.3021 0.064 Uiso 1 1 calc R . .
C14 C 0.3408(6) 0.2459(2) -0.1862(5) 0.0651(17) Uani 1 1 d . . .
H14 H 0.3577 0.2601 -0.2411 0.078 Uiso 1 1 calc R . .
C15 C 0.4241(6) 0.24527(19) -0.0678(6) 0.0643(17) Uani 1 1 d . . .
H15 H 0.4982 0.2585 -0.0429 0.077 Uiso 1 1 calc R . .
C16 C 0.3974(5) 0.22485(16) 0.0143(5) 0.0452(12) Uani 1 1 d . . .
H16 H 0.4526 0.2257 0.0946 0.054 Uiso 1 1 calc R . .
C17 C 0.3929(4) 0.09257(14) -0.1289(4) 0.0354(10) Uani 1 1 d . . .
C18 C 0.3238(5) 0.06007(18) -0.2029(5) 0.0536(13) Uani 1 1 d . . .
H18 H 0.2638 0.0472 -0.1903 0.064 Uiso 1 1 calc R . .
C19 C 0.3440(7) 0.0465(2) -0.2967(5) 0.0699(18) Uani 1 1 d . . .
H19 H 0.2964 0.0249 -0.3471 0.084 Uiso 1 1 calc R . .
C20 C 0.4332(7) 0.0646(2) -0.3156(6) 0.077(2) Uani 1 1 d . . .
H20 H 0.4466 0.0552 -0.3780 0.092 Uiso 1 1 calc R . .
C21 C 0.5018(6) 0.0965(2) -0.2419(6) 0.0693(18) Uani 1 1 d . . .
H21 H 0.5624 0.1090 -0.2542 0.083 Uiso 1 1 calc R . .
C22 C 0.4826(5) 0.1104(2) -0.1499(5) 0.0522(13) Uani 1 1 d . . .
H22 H 0.5305 0.1322 -0.1005 0.063 Uiso 1 1 calc R . .
C50 C 0.8272(9) 0.0770(4) 0.6225(8) 0.124(4) Uani 1 1 d . . .
H50A H 0.8074 0.0581 0.6717 0.148 Uiso 1 1 calc R . .
H50B H 0.7963 0.1054 0.6250 0.148 Uiso 1 1 calc R . .
C101 C -0.0144(4) 0.21116(14) 0.0749(4) 0.0322(9) Uani 1 1 d . . .
C102 C -0.0384(4) 0.16349(14) -0.0990(4) 0.0377(10) Uani 1 1 d . . .
C201 C 0.2064(4) 0.05857(15) 0.2902(4) 0.0382(10) Uani 1 1 d . . .
C202 C 0.1273(4) 0.04882(14) 0.0503(4) 0.0345(9) Uani 1 1 d . . .
C301 C -0.1713(4) 0.13982(16) 0.1050(4) 0.0404(11) Uani 1 1 d . . .
C302 C -0.0689(4) 0.05748(15) 0.2064(4) 0.0388(10) Uani 1 1 d . . .
C303 C -0.1049(4) 0.08594(16) -0.0136(4) 0.0402(11) Uani 1 1 d . . .
C400 C 0.4184(4) 0.22359(14) 0.3047(4) 0.0316(9) Uani 1 1 d . . .
C401 C 0.1998(4) 0.25358(15) 0.2964(4) 0.0395(10) Uani 1 1 d . . .
C402 C 0.2381(4) 0.27209(14) 0.1140(4) 0.0356(10) Uani 1 1 d . . .
C501 C 0.4799(4) 0.12982(14) 0.4027(4) 0.0326(9) Uani 1 1 d . . .
C502 C 0.5354(4) 0.15744(14) 0.2440(4) 0.0345(10) Uani 1 1 d . . .
C601 C 0.3670(4) 0.01657(15) 0.0617(4) 0.0398(10) Uani 1 1 d . . .
C602 C 0.5633(4) 0.06937(15) 0.1649(4) 0.0401(11) Uani 1 1 d . . .
C603 C 0.4309(4) 0.04515(15) 0.2880(4) 0.0391(10) Uani 1 1 d . . .
N1 N 0.2123(3) 0.15540(10) 0.2415(3) 0.0215(6) Uani 1 1 d . . .
N2 N 0.0776(3) 0.13957(11) 0.3170(3) 0.0288(7) Uani 1 1 d . . .
O101 O -0.0738(3) 0.23824(12) 0.0809(3) 0.0520(9) Uani 1 1 d . . .
O102 O -0.1087(4) 0.16291(13) -0.1975(3) 0.0698(13) Uani 1 1 d . . .
O201 O 0.2157(4) 0.03993(14) 0.3703(4) 0.0687(12) Uani 1 1 d . . .
O202 O 0.0866(3) 0.02241(11) -0.0214(3) 0.0550(9) Uani 1 1 d . . .
O301 O -0.2557(3) 0.15950(14) 0.0771(4) 0.0680(12) Uani 1 1 d . . .
O302 O -0.0955(4) 0.02716(12) 0.2365(4) 0.0648(11) Uani 1 1 d . . .
O303 O -0.1570(3) 0.07218(13) -0.1068(3) 0.0613(10) Uani 1 1 d . . .
O400 O 0.5074(3) 0.23979(10) 0.3676(3) 0.0435(8) Uani 1 1 d . . .
O401 O 0.1665(4) 0.27355(15) 0.3498(4) 0.0720(12) Uani 1 1 d . . .
O402 O 0.2329(4) 0.30239(11) 0.0624(3) 0.0592(10) Uani 1 1 d . . .
O501 O 0.5340(3) 0.11909(13) 0.4985(3) 0.0578(10) Uani 1 1 d . . .
O502 O 0.6271(3) 0.16437(13) 0.2493(4) 0.0576(10) Uani 1 1 d . . .
O601 O 0.3477(4) -0.01597(12) 0.0188(4) 0.0682(11) Uani 1 1 d . . .
O602 O 0.6594(3) 0.06854(14) 0.1822(4) 0.0633(11) Uani 1 1 d . . .
O603 O 0.4579(3) 0.02709(13) 0.3739(3) 0.0578(10) Uani 1 1 d . . .
Ru1 Ru 0.07306(2) 0.165459(9) 0.05961(2) 0.02155(8) Uani 1 1 d . . .
Ru2 Ru 0.19602(2) 0.093329(9) 0.16050(2) 0.02192(8) Uani 1 1 d . . .
Ru3 Ru -0.02978(2) 0.108212(10) 0.14099(3) 0.02682(9) Uani 1 1 d . . .
Ru4 Ru 0.24805(2) 0.220532(9) 0.19788(3) 0.02387(8) Uani 1 1 d . . .
Ru5 Ru 0.38893(2) 0.149030(9) 0.24603(2) 0.02251(8) Uani 1 1 d . . .
Ru6 Ru 0.40073(3) 0.070847(10) 0.13982(3) 0.02623(9) Uani 1 1 d . . .
Cl1 Cl 0.7579(2) 0.05909(8) 0.48380(19) 0.1041(7) Uani 1 1 d . . .
Cl2 Cl 0.9849(2) 0.08022(11) 0.6847(2) 0.1428(11) Uani 1 1 d . . .
H9 H 0.205(4) 0.0902(14) -0.083(4) 0.024(10) Uiso 1 1 d . . .
H10 H 0.419(3) 0.1347(13) 0.004(3) 0.011(9) Uiso 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
C1 N2 1.350(5) . ?
C1 C2 1.390(5) . ?
C1 N1 1.413(5) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C5 N2 1.368(5) . ?
C5 C6 1.506(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.437(5) . ?
C7 C11 1.503(5) . ?
C7 Ru4 2.148(4) . ?
C7 Ru5 2.339(4) . ?
C7 Ru1 2.342(4) . ?
C8 C9 1.468(5) . ?
C8 Ru2 2.120(4) . ?
C8 Ru1 2.295(4) . ?
C8 Ru5 2.370(4) . ?
C9 C10 1.376(6) . ?
C9 Ru6 2.339(4) . ?
C9 H9 0.95(4) . ?
C10 C17 1.484(6) . ?
C10 Ru6 2.428(4) . ?
C10 H10 0.91(4) . ?
C11 C12 1.393(6) . ?
C11 C16 1.393(6) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(7) . ?
C17 C22 1.389(7) . ?
C18 C19 1.395(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C50 Cl1 1.659(9) . ?
C50 Cl2 1.765(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C101 O101 1.151(5) . ?
C101 Ru1 1.861(4) . ?
C102 O102 1.149(5) . ?
C102 Ru1 1.847(4) . ?
C201 O201 1.129(6) . ?
C201 Ru2 1.923(5) . ?
C202 O202 1.154(5) . ?
C202 Ru2 1.870(4) . ?
C301 O301 1.130(6) . ?
C301 Ru3 1.894(5) . ?
C302 O302 1.125(6) . ?
C302 Ru3 1.948(5) . ?
C303 O303 1.137(6) . ?
C303 Ru3 1.873(5) . ?
C400 O400 1.146(5) . ?
C400 Ru4 1.934(4) . ?
C400 Ru5 2.408(4) . ?
C401 O401 1.134(6) . ?
C401 Ru4 1.923(5) . ?
C402 O402 1.131(5) . ?
C402 Ru4 1.895(5) . ?
C501 O501 1.134(5) . ?
C501 Ru5 1.875(4) . ?
C502 O502 1.145(5) . ?
C502 Ru5 1.873(4) . ?
C601 O601 1.120(6) . ?
C601 Ru6 1.901(5) . ?
C602 O602 1.124(6) . ?
C602 Ru6 1.918(5) . ?
C603 O603 1.131(6) . ?
C603 Ru6 1.914(5) . ?
N1 Ru2 2.150(3) . ?
N1 Ru1 2.179(3) . ?
N1 Ru4 2.198(3) . ?
N1 Ru5 2.205(3) . ?
N2 Ru3 2.230(3) . ?
Ru1 Ru3 2.6736(4) . ?
Ru1 Ru2 2.6856(4) . ?
Ru1 Ru4 2.6956(4) . ?
Ru2 Ru5 2.7590(4) . ?
Ru2 Ru3 2.7729(4) . ?
Ru2 Ru6 2.7959(4) . ?
Ru4 Ru5 2.7273(4) . ?
Ru5 Ru6 2.8154(4) . ?
