#------------------------------------------------------------------------------
#$Date: 2017-02-15 13:40:45 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062462.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_4062462
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Ting, Fai-Lung'
'Lin, Zhenyang'
_publ_section_title
;
 Activation of Tri(2-furyl)phosphine by [Ru₄(μ-H)₄(CO)₁₂]:
 The First Example of Coordinated Furyl and Furyne Ligands at
 Tetraruthenium Phosphide and Phosphinidene Clusters
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5100
_journal_page_last               5108
_journal_paper_doi               10.1021/om0341193
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C41 H25 O17 P3 Ru4'
_chemical_formula_weight         1286.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.575(3)
_cell_length_b                   12.6602(9)
_cell_length_c                   19.4740(13)
_cell_measurement_temperature    293(2)
_cell_volume                     9154.1(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.867
_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      'C 2/c'
_cod_database_code               4062462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.14065(11) 0.2521(3) 1.0822(2) 0.0514(10) Uani 1 1 d . . .
C2 C 0.08630(11) 0.3919(4) 1.0794(2) 0.0541(10) Uani 1 1 d . . .
C3 C 0.20062(11) 0.2915(4) 0.9966(2) 0.0569(11) Uani 1 1 d . . .
C4 C 0.20123(12) 0.3697(4) 0.8680(3) 0.0634(12) Uani 1 1 d . . .
C5 C 0.14979(13) 0.5583(4) 0.7667(3) 0.0691(13) Uani 1 1 d . . .
C6 C 0.17547(13) 0.6332(4) 0.8878(3) 0.0725(14) Uani 1 1 d . . .
C7 C 0.03242(11) 0.5058(3) 0.8710(3) 0.0584(12) Uani 1 1 d . . .
C8 C 0.07045(11) 0.5915(4) 0.9887(3) 0.0598(11) Uani 1 1 d . . .
C9 C 0.09813(11) 0.6229(4) 0.8582(2) 0.0593(11) Uani 1 1 d . . .
C10 C 0.12547(9) 0.3543(3) 0.83055(18) 0.0400(8) Uani 1 1 d . . .
C11 C 0.09421(9) 0.4127(3) 0.82939(19) 0.0398(8) Uani 1 1 d . . .
C12 C 0.07583(11) 0.4060(3) 0.7585(2) 0.0527(10) Uani 1 1 d . . .
H12A H 0.0540 0.4379 0.7409 0.063 Uiso 1 1 calc R . .
C13 C 0.09550(12) 0.3465(4) 0.7233(2) 0.0588(11) Uani 1 1 d . . .
H13A H 0.0892 0.3294 0.6766 0.071 Uiso 1 1 calc R . .
C14 C 0.03785(11) 0.1867(3) 1.0734(2) 0.0496(10) Uani 1 1 d . . .
C15 C 0.00218(12) 0.1913(4) 1.0705(3) 0.0672(13) Uani 1 1 d . . .
H15A H -0.0151 0.1826 1.0312 0.081 Uiso 1 1 calc R . .
C16 C -0.00424(16) 0.2120(5) 1.1392(3) 0.0852(17) Uani 1 1 d . . .
H16A H -0.0266 0.2189 1.1536 0.102 Uiso 1 1 calc R . .
C17 C 0.02716(16) 0.2197(5) 1.1781(3) 0.0849(17) Uani 1 1 d . . .
H17A H 0.0306 0.2339 1.2255 0.102 Uiso 1 1 calc R . .
C18 C 0.08444(11) 0.0448(3) 1.0222(2) 0.0522(10) Uani 1 1 d . . .
C19 C 0.09066(19) -0.0282(6) 0.9769(4) 0.117(3) Uani 1 1 d . . .
H19A H 0.0858 -0.0249 0.9287 0.140 Uiso 1 1 calc R . .
C20 C 0.1069(3) -0.1151(7) 1.0202(6) 0.166(6) Uani 1 1 d . . .
H20A H 0.1135 -0.1807 1.0045 0.200 Uiso 1 1 calc R . .
C21 C 0.1102(3) -0.0869(7) 1.0789(7) 0.177(6) Uani 1 1 d . . .
H21A H 0.1204 -0.1287 1.1159 0.212 Uiso 1 1 calc R . .
C22 C 0.03305(10) 0.1599(3) 0.9323(2) 0.0486(10) Uani 1 1 d . . .
C23 C 0.02073(12) 0.2259(4) 0.8816(2) 0.0610(12) Uani 1 1 d . . .
H23A H 0.0299 0.2922 0.8735 0.073 Uiso 1 1 calc R . .
C24 C -0.00971(13) 0.1740(5) 0.8416(3) 0.0788(16) Uani 1 1 d . . .
H24A H -0.0241 0.2000 0.8021 0.095 Uiso 1 1 calc R . .
C25 C -0.01311(16) 0.0845(6) 0.8714(3) 0.101(2) Uani 1 1 d . . .
H25A H -0.0311 0.0357 0.8562 0.121 Uiso 1 1 calc R . .
C26 C 0.18780(13) 0.0485(4) 0.9367(2) 0.0604(12) Uani 1 1 d . . .
C27 C 0.2042(2) -0.0419(6) 0.9363(4) 0.144(3) Uani 1 1 d . . .
H27A H 0.2103 -0.0760 0.8975 0.173 Uiso 1 1 calc R . .
C28 C 0.2110(2) -0.0792(6) 1.0060(4) 0.138(3) Uani 1 1 d . . .
H28A H 0.2217 -0.1429 1.0215 0.166 Uiso 1 1 calc R . .
C29 C 0.2001(3) -0.0104(7) 1.0414(4) 0.139(3) Uani 1 1 d . . .
H29A H 0.2022 -0.0139 1.0896 0.167 Uiso 1 1 calc R . .
C30 C 0.13031(12) 0.0799(3) 0.8293(2) 0.0535(10) Uani 1 1 d . . .
C31 C 0.09576(12) 0.1072(4) 0.8186(2) 0.0616(12) Uani 1 1 d . . .
H31A H 0.0865 0.1722 0.8293 0.074 Uiso 1 1 calc R . .
C32 C 0.07552(16) 0.0202(5) 0.7880(3) 0.0814(16) Uani 1 1 d . . .
H32A H 0.0507 0.0157 0.7755 0.098 Uiso 1 1 calc R . .
C33 C 0.09996(19) -0.0541(5) 0.7811(3) 0.106(2) Uani 1 1 d . . .
H33A H 0.0944 -0.1199 0.7611 0.128 Uiso 1 1 calc R . .
C34 C 0.20044(12) 0.1259(4) 0.8095(2) 0.0603(12) Uani 1 1 d . . .
C35 C 0.1976(2) 0.1009(8) 0.7447(3) 0.157(4) Uani 1 1 d . . .
H35A H 0.1765 0.0808 0.7163 0.188 Uiso 1 1 calc R . .
C36 C 0.2320(2) 0.1094(7) 0.7243(4) 0.127(3) Uani 1 1 d . . .
H36A H 0.2381 0.0927 0.6811 0.152 Uiso 1 1 calc R . .
C37 C 0.2516(2) 0.1423(9) 0.7734(5) 0.158(4) Uani 1 1 d . . .
H37A H 0.2761 0.1547 0.7744 0.190 Uiso 1 1 calc R . .
C38 C 0.16626(10) 0.5375(3) 1.0391(2) 0.0469(10) Uani 1 1 d . . .
C39 C 0.1992(2) 0.5448(8) 1.0625(5) 0.217(6) Uani 1 1 d . . .
H39A H 0.2173 0.5068 1.0461 0.260 Uiso 1 1 calc R . .
C40 C 0.20505(19) 0.6204(7) 1.1184(4) 0.141(4) Uani 1 1 d . . .
H40A H 0.2269 0.6400 1.1442 0.169 Uiso 1 1 calc R . .
C41 C 0.1783(2) 0.6499(7) 1.1239(4) 0.137(3) Uani 1 1 d . . .
H41A H 0.1743 0.7034 1.1545 0.164 Uiso 1 1 calc R . .
O1 O 0.15944(9) 0.2128(3) 1.12548(17) 0.0789(10) Uani 1 1 d . . .
O2 O 0.07356(10) 0.4369(3) 1.12010(18) 0.0835(11) Uani 1 1 d . . .
O3 O 0.22207(8) 0.2823(4) 1.04369(18) 0.0919(12) Uani 1 1 d . . .
O4 O 0.22398(9) 0.3960(3) 0.8387(2) 0.1033(14) Uani 1 1 d . . .
O5 O 0.15378(11) 0.5817(4) 0.7114(2) 0.1102(15) Uani 1 1 d . . .
O6 O 0.19711(11) 0.6958(3) 0.9032(3) 0.1189(17) Uani 1 1 d . . .
O7 O 0.00381(9) 0.5079(3) 0.8425(2) 0.0992(14) Uani 1 1 d . . .
O8 O 0.06307(10) 0.6474(3) 1.0310(2) 0.0921(12) Uani 1 1 d . . .
O9 O 0.08832(9) 0.7049(3) 0.8350(2) 0.0913(12) Uani 1 1 d . . .
O10 O 0.12647(7) 0.3129(2) 0.76411(13) 0.0508(7) Uani 1 1 d . . .
O11 O 0.05422(9) 0.2040(3) 1.13975(16) 0.0744(10) Uani 1 1 d . . .
O12 O 0.09724(14) 0.0155(4) 1.0872(3) 0.1299(17) Uani 1 1 d . . .
O13 O 0.01241(10) 0.0696(3) 0.92733(18) 0.0881(12) Uani 1 1 d . . .
O14 O 0.18442(15) 0.0716(4) 1.0032(2) 0.1280(18) Uani 1 1 d . . .
O15 O 0.13411(10) -0.0219(3) 0.8069(2) 0.0963(13) Uani 1 1 d . . .
O16 O 0.23359(12) 0.1595(5) 0.8282(3) 0.163(3) Uani 1 1 d . . .
O17 O 0.15096(12) 0.5985(5) 1.0801(3) 0.152(2) Uani 1 1 d . . .
P1 P 0.06661(3) 0.17635(8) 1.00753(5) 0.0407(2) Uani 1 1 d . . .
P2 P 0.17027(3) 0.14399(9) 0.87152(5) 0.0453(2) Uani 1 1 d . . .
P3 P 0.14054(2) 0.45624(8) 0.97534(5) 0.0389(2) Uani 1 1 d . . .
Ru1 Ru 0.107313(8) 0.31751(2) 1.011130(15) 0.03670(9) Uani 1 1 d . . .
Ru2 Ru 0.164948(7) 0.31518(2) 0.914932(16) 0.03757(9) Uani 1 1 d . . .
Ru3 Ru 0.141941(8) 0.52818(3) 0.857021(18) 0.04492(10) Uani 1 1 d . . .
Ru4 Ru 0.080821(8) 0.50097(2) 0.915748(17) 0.04129(9) Uani 1 1 d . . .
H2 H 0.0695(11) 0.355(4) 0.950(2) 0.083(14) Uiso 1 1 d . . .
H1 H 0.1266(9) 0.252(3) 0.9470(18) 0.057(11) 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 O1 1.128(5) . ?
C1 Ru1 1.908(4) . ?
C2 O2 1.139(5) . ?
C2 Ru1 1.898(4) . ?
C3 O3 1.130(5) . ?
C3 Ru2 1.939(4) . ?
C4 O4 1.147(5) . ?
C4 Ru2 1.885(5) . ?
C5 O5 1.149(5) . ?
C5 Ru3 1.867(5) . ?
C6 O6 1.142(5) . ?
C6 Ru3 1.866(5) . ?
C7 O7 1.133(5) . ?
C7 Ru4 1.893(4) . ?
C8 O8 1.151(5) . ?
C8 Ru4 1.912(5) . ?
C9 O9 1.169(5) . ?
C9 Ru3 2.039(4) . ?
C9 Ru4 2.070(4) . ?
C10 C11 1.385(5) . ?
C10 O10 1.402(4) . ?
C10 Ru2 2.097(4) . ?
C10 Ru3 2.323(4) . ?
C11 C12 1.448(5) . ?
C11 Ru4 2.142(4) . ?
C11 Ru3 2.312(3) . ?
C12 C13 1.319(6) . ?
C13 O10 1.372(5) . ?
C14 C15 1.334(6) . ?
C14 O11 1.362(5) . ?
C14 P1 1.804(4) . ?
C15 C16 1.420(7) . ?
C16 C17 1.305(7) . ?
C17 O11 1.365(5) . ?
C18 C19 1.322(7) . ?
C18 O12 1.337(6) . ?
C18 P1 1.801(4) . ?
C19 C20 1.461(12) . ?
C20 C21 1.186(15) . ?
C21 O12 1.402(9) . ?
C22 C23 1.322(6) . ?
C22 O13 1.376(5) . ?
C22 P1 1.792(4) . ?
C23 C24 1.440(6) . ?
C24 C25 1.289(7) . ?
C25 O13 1.349(6) . ?
C26 C27 1.300(7) . ?
C26 O14 1.353(6) . ?
C26 P2 1.803(4) . ?
C27 C28 1.423(9) . ?
C28 C29 1.220(10) . ?
C29 O14 1.358(7) . ?
C30 C31 1.329(6) . ?
C30 O15 1.375(5) . ?
C30 P2 1.791(4) . ?
C31 C32 1.417(7) . ?
C32 C33 1.335(8) . ?
C33 O15 1.366(6) . ?
C34 C35 1.288(7) . ?
C34 O16 1.314(6) . ?
C34 P2 1.794(5) . ?
C35 C36 1.415(9) . ?
C36 C37 1.189(9) . ?
C37 O16 1.366(8) . ?
C38 C39 1.256(7) . ?
C38 O17 1.306(5) . ?
C38 P3 1.780(4) . ?
C39 C40 1.440(8) . ?
C39 C41 2.025(10) . ?
C40 C41 1.091(8) . ?
C41 O17 1.393(7) . ?
P1 Ru1 2.3462(10) . ?
P2 Ru2 2.3460(11) . ?
P3 Ru1 2.3230(10) . ?
P3 Ru2 2.3969(10) . ?
P3 Ru4 2.4296(10) . ?
P3 Ru3 2.4856(11) . ?
Ru1 Ru4 3.0444(4) . ?
Ru1 Ru2 3.0734(4) . ?
Ru2 Ru3 2.9985(5) . ?
Ru3 Ru4 2.7399(5) . ?
