#------------------------------------------------------------------------------
#$Date: 2018-08-17 05:39:17 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060897.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_4060897
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_sum            'C37.5 H19 Cl N2 O15 Ru6'
_chemical_formula_weight         1379.42
_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                 97.587(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.171(7)
_cell_length_b                   17.315(7)
_cell_length_c                   15.119(6)
_cell_measurement_temperature    296(2)
_cell_volume                     4715(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.943
_cod_duplicate_entry             4074846
_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/c'
_cod_original_formula_sum        'C37.50 H19 Cl N2 O15 Ru6'
_cod_database_code               4060897
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
C1 C 0.8804(7) 0.5940(7) 0.8707(8) 0.046(3) Uani 1 1 d . . .
C2 C 0.9411(8) 0.5474(10) 0.8603(10) 0.067(4) Uani 1 1 d . . .
H2 H 0.9360 0.4939 0.8579 0.081 Uiso 1 1 calc R . .
C3 C 1.0068(9) 0.5802(13) 0.8536(12) 0.088(6) Uani 1 1 d . . .
H3 H 1.0478 0.5496 0.8469 0.106 Uiso 1 1 calc R . .
C4 C 1.0136(9) 0.6581(13) 0.8566(12) 0.089(6) Uani 1 1 d . . .
H4 H 1.0585 0.6811 0.8483 0.106 Uiso 1 1 calc R . .
C5 C 0.9552(9) 0.7027(10) 0.8719(10) 0.074(5) Uani 1 1 d . . .
C6 C 0.9624(11) 0.7897(12) 0.8718(14) 0.116(8) Uani 1 1 d . . .
H6A H 1.0061 0.8040 0.8464 0.174 Uiso 1 1 calc R . .
H6B H 0.9660 0.8086 0.9319 0.174 Uiso 1 1 calc R . .
H6C H 0.9195 0.8118 0.8370 0.174 Uiso 1 1 calc R . .
C7 C 0.6428(6) 0.4609(6) 0.7471(8) 0.038(3) Uani 1 1 d . . .
C8 C 0.6747(6) 0.5046(6) 0.8191(7) 0.031(2) Uani 1 1 d . . .
C9 C 0.6695(6) 0.5363(6) 0.9026(8) 0.038(3) Uani 1 1 d . . .
C10 C 0.5924(6) 0.5286(6) 0.9340(8) 0.035(3) Uani 1 1 d . . .
H10A H 0.5887 0.5666 0.9803 0.043 Uiso 1 1 calc R . .
H10B H 0.5549 0.5410 0.8843 0.043 Uiso 1 1 calc R . .
C11 C 0.5730(7) 0.4810(6) 0.6876(8) 0.042(3) Uani 1 1 d . . .
C12 C 0.5556(8) 0.5565(8) 0.6592(9) 0.060(4) Uani 1 1 d . . .
H12 H 0.5899 0.5959 0.6733 0.072 Uiso 1 1 calc R . .
C13 C 0.4878(9) 0.5728(9) 0.6103(11) 0.078(5) Uani 1 1 d . . .
H13 H 0.4768 0.6232 0.5920 0.094 Uiso 1 1 calc R . .
C14 C 0.4363(9) 0.5151(11) 0.5882(13) 0.090(6) Uani 1 1 d . . .
H14 H 0.3907 0.5264 0.5553 0.108 Uiso 1 1 calc R . .
C15 C 0.4527(9) 0.4430(11) 0.6147(12) 0.085(5) Uani 1 1 d . . .
H15 H 0.4176 0.4045 0.5997 0.102 Uiso 1 1 calc R . .
C16 C 0.5202(8) 0.4227(8) 0.6638(10) 0.061(4) Uani 1 1 d . . .
H16 H 0.5302 0.3717 0.6804 0.073 Uiso 1 1 calc R . .
C17 C 0.5748(6) 0.4496(7) 0.9699(9) 0.044(3) Uani 1 1 d . . .
C18 C 0.5949(8) 0.4299(9) 1.0580(10) 0.064(4) Uani 1 1 d . . .
H18 H 0.6223 0.4646 1.0962 0.077 Uiso 1 1 calc R . .
C19 C 0.5750(10) 0.3595(11) 1.0907(13) 0.086(6) Uani 1 1 d . . .
H19 H 0.5880 0.3477 1.1507 0.104 Uiso 1 1 calc R . .
C20 C 0.5364(11) 0.3070(10) 1.0349(18) 0.094(7) Uani 1 1 d . . .
H20 H 0.5235 0.2594 1.0569 0.113 Uiso 1 1 calc R . .
C21 C 0.5171(9) 0.3243(9) 0.9488(16) 0.084(6) Uani 1 1 d . . .
H21 H 0.4914 0.2883 0.9109 0.100 Uiso 1 1 calc R . .
C22 C 0.5349(8) 0.3957(8) 0.9153(11) 0.059(4) Uani 1 1 d . . .
H22 H 0.5200 0.4074 0.8556 0.071 Uiso 1 1 calc R . .
C90 C 0.844(6) 0.090(4) 0.892(7) 0.31(7) Uani 0.50 1 d PG . .
H90A H 0.8409 0.1045 0.8302 0.369 Uiso 0.50 1 calc PR . .
H90B H 0.8109 0.0457 0.8908 0.369 Uiso 0.50 1 calc PR . .
C100 C 0.7923(7) 0.4744(7) 1.0446(9) 0.048(3) Uani 1 1 d . . .
C101 C 0.8501(9) 0.6186(10) 1.0673(11) 0.072(4) Uani 1 1 d . . .
C102 C 0.7065(8) 0.6085(8) 1.0856(9) 0.057(4) Uani 1 1 d . . .
C201 C 0.7482(7) 0.6913(8) 0.7366(9) 0.049(3) Uani 1 1 d . . .
C202 C 0.6273(8) 0.6935(7) 0.8095(8) 0.050(3) Uani 1 1 d . . .
C301 C 0.8572(10) 0.7859(10) 1.0308(11) 0.074(5) Uani 1 1 d . . .
C302 C 0.7864(10) 0.8210(12) 0.8650(11) 0.080(5) Uani 1 1 d . . .
C303 C 0.7053(9) 0.7572(8) 0.9805(9) 0.059(4) Uani 1 1 d . . .
C401 C 0.8577(8) 0.3886(10) 0.9113(11) 0.069(4) Uani 1 1 d . . .
C402 C 0.7251(9) 0.3564(9) 0.9476(11) 0.068(4) Uani 1 1 d . . .
C501 C 0.8448(9) 0.4695(9) 0.6940(10) 0.068(4) Uani 1 1 d . . .
C502 C 0.7327(9) 0.5473(8) 0.6213(11) 0.062(4) Uani 1 1 d . . .
C601 C 0.6762(10) 0.3504(8) 0.6244(13) 0.070(5) Uani 1 1 d . . .
C602 C 0.6468(9) 0.2834(9) 0.7799(11) 0.067(4) Uani 1 1 d . . .
C603 C 0.7972(10) 0.3009(9) 0.7376(12) 0.078(5) Uani 1 1 d . . .
N1 N 0.8094(5) 0.5655(5) 0.8709(6) 0.036(2) Uani 1 1 d . . .
N2 N 0.8883(6) 0.6700(7) 0.8817(7) 0.056(3) Uani 1 1 d . . .
O100 O 0.8090(6) 0.4446(6) 1.1116(7) 0.077(3) Uani 1 1 d . . .
O101 O 0.9029(7) 0.6289(8) 1.1156(8) 0.103(4) Uani 1 1 d . . .
O102 O 0.6713(6) 0.6220(7) 1.1400(7) 0.079(3) Uani 1 1 d . . .
O201 O 0.7682(6) 0.7299(6) 0.6826(7) 0.075(3) Uani 1 1 d . . .
O202 O 0.5736(6) 0.7309(6) 0.7968(7) 0.075(3) Uani 1 1 d . . .
O301 O 0.8903(8) 0.8207(9) 1.0842(9) 0.120(5) Uani 1 1 d . . .
O302 O 0.7761(10) 0.8729(8) 0.8197(9) 0.125(6) Uani 1 1 d . . .
O303 O 0.6518(7) 0.7724(6) 1.0050(8) 0.076(3) Uani 1 1 d . . .
O401 O 0.9090(7) 0.3517(7) 0.9130(9) 0.097(4) Uani 1 1 d . . .
O402 O 0.7077(6) 0.3008(6) 0.9781(8) 0.079(3) Uani 1 1 d . . .
O501 O 0.8969(7) 0.4431(9) 0.6700(9) 0.109(5) Uani 1 1 d . . .
O502 O 0.7178(7) 0.5674(6) 0.5505(7) 0.081(3) Uani 1 1 d . . .
O601 O 0.6562(8) 0.3464(6) 0.5494(9) 0.093(4) Uani 1 1 d . . .
O602 O 0.6092(8) 0.2365(6) 0.7991(9) 0.100(4) Uani 1 1 d . . .
O603 O 0.8477(9) 0.2664(9) 0.7267(12) 0.142(6) Uani 1 1 d . . .
Ru1 Ru 0.76321(6) 0.58415(6) 0.99312(7) 0.0423(3) Uani 1 1 d . . .
Ru2 Ru 0.71297(5) 0.63572(5) 0.82708(6) 0.0357(3) Uani 1 1 d . . .
Ru3 Ru 0.79553(6) 0.73096(6) 0.93708(7) 0.0514(3) Uani 1 1 d . . .
Ru4 Ru 0.76973(6) 0.44711(6) 0.90848(7) 0.0436(3) Uani 1 1 d . . .
Ru5 Ru 0.75957(6) 0.50874(6) 0.73591(7) 0.0407(3) Uani 1 1 d . . .
Ru6 Ru 0.70924(6) 0.36475(6) 0.74527(8) 0.0514(3) Uani 1 1 d . . .
Cl91 Cl 0.920(2) 0.032(2) 0.886(3) 0.44(3) Uani 0.50 1 d PG . .
Cl92 Cl 0.799(3) 0.132(3) 0.905(4) 0.71(7) Uani 0.50 1 d PG . .
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 1.333(16) . ?
C1 N1 1.382(15) . ?
C1 C2 1.393(19) . ?
C2 C3 1.34(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.35(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 N2 1.367(17) . ?
C5 C6 1.51(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.387(16) . ?
C7 C11 1.497(17) . ?
C7 Ru6 2.059(10) . ?
C7 Ru5 2.305(11) . ?
C8 C9 1.392(15) . ?
C8 Ru5 2.115(11) . ?
C8 Ru4 2.277(10) . ?
C8 Ru2 2.373(10) . ?
C9 C10 1.544(15) . ?
C9 Ru1 2.200(12) . ?
C9 Ru2 2.264(10) . ?
C9 Ru4 2.381(11) . ?
C10 C17 1.521(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.399(18) . ?
C11 C16 1.406(18) . ?
C12 C13 1.38(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.33(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(19) . ?
C17 C22 1.385(19) . ?
C18 C19 1.38(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.34(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.39(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C90 Cl92 1.14(6) . ?
C90 Cl91 1.71(6) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C100 O100 1.143(14) . ?
C100 Ru1 2.095(11) . ?
C100 Ru4 2.098(14) . ?
C101 O101 1.141(17) . ?
C101 Ru1 1.907(17) . ?
C102 O102 1.131(16) . ?
C102 Ru1 1.892(15) . ?
C201 O201 1.151(15) . ?
C201 Ru2 1.854(13) . ?
C202 O202 1.165(16) . ?
C202 Ru2 1.840(15) . ?
C301 O301 1.118(17) . ?
C301 Ru3 1.936(17) . ?
C302 O302 1.13(2) . ?
C302 Ru3 1.90(2) . ?
C303 O303 1.118(17) . ?
C303 Ru3 1.899(17) . ?
C401 O401 1.126(17) . ?
C401 Ru4 1.889(16) . ?
C402 O402 1.130(16) . ?
C402 Ru4 1.898(16) . ?
C501 O501 1.152(17) . ?
C501 Ru5 1.876(15) . ?
C502 O502 1.125(17) . ?
C502 Ru5 1.861(18) . ?
C601 O601 1.146(19) . ?
C601 Ru6 1.86(2) . ?
C602 O602 1.124(18) . ?
C602 Ru6 1.924(18) . ?
C603 O603 1.125(19) . ?
C603 Ru6 1.959(17) . ?
N1 Ru1 2.152(9) . ?
N1 Ru2 2.164(9) . ?
N1 Ru4 2.269(9) . ?
N1 Ru5 2.337(9) . ?
N2 Ru3 2.242(12) . ?
Ru1 Ru4 2.7059(17) . ?
Ru1 Ru2 2.7069(16) . ?
Ru1 Ru3 2.7669(17) . ?
Ru2 Ru3 2.6603(15) . ?
Ru2 Ru5 2.7855(15) . ?
Ru4 Ru5 2.8022(17) . ?
Ru4 Ru6 2.9351(18) . ?
Ru5 Ru6 2.6658(17) . ?
