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#$Date: 2017-10-21 03:20:54 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061376.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_4061376
loop_
_publ_author_name
'Tunik, Sergey P.'
'Pilyugina, Tatiana S.'
'Koshevoy, Igor O.'
'Selivanov, Stanislav I.'
'Haukka, Matti'
'Pakkanen, Tapani A.'
_publ_section_title
;
 Reaction of (S)-BINAP with H₄Ru₄(CO)₁₂. The First Example of
 Face-Bridging BINAP Coordination and 100% Stereoselectivity in Formation
 of a Chiral Tetranuclear Cluster Framework
;
_journal_coden_ASTM              ORGND7
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              568
_journal_page_last               579
_journal_paper_doi               10.1021/om034288n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C59 H50 O9 P2 Ru4'
_chemical_formula_weight         1369.21
_chemical_name_common            H4Ru4(CO)9(BINAP)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5301(2)
_cell_length_b                   19.7539(4)
_cell_length_c                   20.7708(4)
_cell_measurement_temperature    120(2)
_cell_volume                     5551.46(18)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.638
_cod_database_code               4061376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C2 C 0.9157(6) 0.6183(4) 0.9867(4) 0.0278(19) Uani 1 1 d . . .
C1 C 0.7984(5) 0.5204(4) 1.0401(4) 0.0273(18) Uani 1 1 d . . .
C3 C 0.6989(6) 0.3837(4) 0.9679(4) 0.033(2) Uani 1 1 d . . .
C4 C 0.8070(6) 0.3371(5) 0.8637(4) 0.036(2) Uani 1 1 d . . .
C8 C 1.0044(6) 0.4687(5) 0.7894(4) 0.035(2) Uani 1 1 d . . .
C9 C 0.9926(6) 0.5978(5) 0.8225(4) 0.036(2) Uani 1 1 d . . .
C5 C 1.0560(7) 0.3890(5) 0.9177(4) 0.043(2) Uani 1 1 d . . .
C7 C 1.0728(5) 0.5300(5) 0.9397(4) 0.0315(19) Uani 1 1 d . . .
C6 C 0.9908(6) 0.4468(4) 1.0342(4) 0.037(2) Uani 1 1 d . . .
C31 C 0.6604(5) 0.6471(4) 1.0435(4) 0.0225(17) Uani 1 1 d . . .
C32 C 0.6031(5) 0.5963(4) 1.0717(4) 0.0274(19) Uani 1 1 d . . .
H32 H 0.5787 0.5604 1.0457 0.033 Uiso 1 1 calc R . .
C33 C 0.5813(6) 0.5974(4) 1.1370(4) 0.032(2) Uani 1 1 d . . .
H33 H 0.5408 0.5630 1.1552 0.039 Uiso 1 1 calc R . .
C34 C 0.6179(5) 0.6480(4) 1.1755(4) 0.0287(19) Uani 1 1 d . . .
H34 H 0.6039 0.6481 1.2203 0.034 Uiso 1 1 calc R . .
C35 C 0.6740(6) 0.6978(4) 1.1496(4) 0.035(2) Uani 1 1 d . . .
H35 H 0.6992 0.7326 1.1765 0.042 Uiso 1 1 calc R . .
C36 C 0.6954(6) 0.6986(4) 1.0829(4) 0.032(2) Uani 1 1 d . . .
H36 H 0.7338 0.7343 1.0651 0.039 Uiso 1 1 calc R . .
C37 C 0.7375(5) 0.7241(4) 0.9358(3) 0.0221(17) Uani 1 1 d . . .
C38 C 0.6773(6) 0.7800(4) 0.9470(4) 0.0292(18) Uani 1 1 d . . .
H38 H 0.6153 0.7739 0.9676 0.035 Uiso 1 1 calc R . .
C39 C 0.7068(7) 0.8450(4) 0.9281(4) 0.041(2) Uani 1 1 d . . .
H39 H 0.6645 0.8825 0.9355 0.049 Uiso 1 1 calc R . .
C40 C 0.7952(7) 0.8544(4) 0.8995(4) 0.041(2) Uani 1 1 d . . .
H40 H 0.8153 0.8987 0.8874 0.050 Uiso 1 1 calc R . .
C41 C 0.8573(6) 0.7994(4) 0.8875(4) 0.038(2) Uani 1 1 d . . .
H41 H 0.9196 0.8060 0.8673 0.046 Uiso 1 1 calc R . .
C42 C 0.8272(6) 0.7357(4) 0.9054(4) 0.0305(19) Uani 1 1 d . . .
H42 H 0.8693 0.6983 0.8965 0.037 Uiso 1 1 calc R . .
C22 C 0.5745(5) 0.6338(4) 0.9174(3) 0.0182(16) Uani 1 1 d . . .
C23 C 0.4903(5) 0.6533(4) 0.9506(4) 0.0248(17) Uani 1 1 d . . .
H23 H 0.4967 0.6702 0.9932 0.030 Uiso 1 1 calc R . .
C24 C 0.3974(6) 0.6490(4) 0.9234(4) 0.0273(19) Uani 1 1 d . . .
H24 H 0.3408 0.6593 0.9487 0.033 Uiso 1 1 calc R . .
C30 C 0.3859(5) 0.6297(4) 0.8596(4) 0.0254(18) Uani 1 1 d . . .
C25 C 0.2919(5) 0.6279(4) 0.8298(4) 0.0312(19) Uani 1 1 d . . .
H25 H 0.2347 0.6383 0.8545 0.037 Uiso 1 1 calc R . .
C26 C 0.2816(6) 0.6113(4) 0.7657(4) 0.038(2) Uani 1 1 d . . .
H26 H 0.2181 0.6096 0.7463 0.045 Uiso 1 1 calc R . .
C27 C 0.3672(6) 0.5969(5) 0.7295(4) 0.038(2) Uani 1 1 d . . .
H27 H 0.3608 0.5872 0.6849 0.045 Uiso 1 1 calc R . .
C28 C 0.4587(5) 0.5967(4) 0.7566(4) 0.0253(18) Uani 1 1 d . . .
H28 H 0.5150 0.5860 0.7312 0.030 Uiso 1 1 calc R . .
C29 C 0.4701(5) 0.6122(4) 0.8228(3) 0.0205(17) Uani 1 1 d . . .
C21 C 0.5669(5) 0.6125(4) 0.8532(3) 0.0190(17) Uani 1 1 d . . .
C11 C 0.6540(5) 0.5982(4) 0.8112(3) 0.0197(17) Uani 1 1 d . . .
C19 C 0.7031(5) 0.6544(4) 0.7811(3) 0.0209(17) Uani 1 1 d . . .
C18 C 0.6641(6) 0.7209(4) 0.7876(4) 0.0279(19) Uani 1 1 d . . .
H18 H 0.6065 0.7283 0.8128 0.033 Uiso 1 1 calc R . .
C17 C 0.7099(6) 0.7746(4) 0.7575(4) 0.037(2) Uani 1 1 d . . .
H17 H 0.6826 0.8188 0.7608 0.045 Uiso 1 1 calc R . .
C16 C 0.7963(7) 0.7641(5) 0.7223(4) 0.047(2) Uani 1 1 d . . .
H16 H 0.8285 0.8017 0.7030 0.056 Uiso 1 1 calc R . .
C15 C 0.8353(6) 0.7015(4) 0.7151(4) 0.036(2) Uani 1 1 d . . .
H15 H 0.8941 0.6955 0.6909 0.043 Uiso 1 1 calc R . .
C20 C 0.7882(6) 0.6448(4) 0.7438(4) 0.0281(19) Uani 1 1 d . . .
C14 C 0.8236(5) 0.5784(4) 0.7333(3) 0.0264(18) Uani 1 1 d . . .
H14 H 0.8835 0.5718 0.7102 0.032 Uiso 1 1 calc R . .
C13 C 0.7725(5) 0.5235(4) 0.7559(3) 0.0225(17) Uani 1 1 d . . .
H13 H 0.7941 0.4791 0.7451 0.027 Uiso 1 1 calc R . .
C12 C 0.6848(5) 0.5325(4) 0.7966(3) 0.0208(16) Uani 1 1 d . . .
C43 C 0.5208(5) 0.4586(4) 0.8668(3) 0.0254(18) Uani 1 1 d . . .
C44 C 0.4374(5) 0.4434(4) 0.8315(4) 0.0288(18) Uani 1 1 d . . .
H44 H 0.4445 0.4309 0.7876 0.035 Uiso 1 1 calc R . .
C45 C 0.3443(6) 0.4458(4) 0.8581(4) 0.037(2) Uani 1 1 d . . .
H45 H 0.2883 0.4343 0.8327 0.045 Uiso 1 1 calc R . .
C46 C 0.3320(6) 0.4649(4) 0.9215(4) 0.037(2) Uani 1 1 d . . .
H46 H 0.2680 0.4676 0.9401 0.045 Uiso 1 1 calc R . .
C47 C 0.4163(6) 0.4801(4) 0.9576(4) 0.0341(19) Uani 1 1 d . . .
H47 H 0.4088 0.4928 1.0015 0.041 Uiso 1 1 calc R . .
C48 C 0.5090(5) 0.4773(4) 0.9317(3) 0.0250(18) Uani 1 1 d . . .
H48 H 0.5651 0.4878 0.9574 0.030 Uiso 1 1 calc R . .
C49 C 0.6201(5) 0.3983(4) 0.7640(4) 0.0217(17) Uani 1 1 d . . .
C54 C 0.6137(5) 0.3300(4) 0.7724(4) 0.0265(19) Uani 1 1 d . . .
H54 H 0.6305 0.3111 0.8130 0.032 Uiso 1 1 calc R . .
C53 C 0.5831(6) 0.2872(4) 0.7228(4) 0.035(2) Uani 1 1 d . . .
H53 H 0.5790 0.2398 0.7298 0.042 Uiso 1 1 calc R . .
C52 C 0.5588(6) 0.3142(4) 0.6634(4) 0.033(2) Uani 1 1 d . . .
H52 H 0.5378 0.2856 0.6292 0.039 Uiso 1 1 calc R . .
C51 C 0.5657(6) 0.3835(5) 0.6547(4) 0.039(2) Uani 1 1 d . . .
H51 H 0.5488 0.4027 0.6142 0.047 Uiso 1 1 calc R . .
C50 C 0.5972(5) 0.4256(4) 0.7046(4) 0.031(2) Uani 1 1 d . . .
H50 H 0.6028 0.4730 0.6978 0.037 Uiso 1 1 calc R . .
O2 O 0.9709(4) 0.6581(3) 1.0048(3) 0.0373(15) Uani 1 1 d . . .
O1 O 0.7810(4) 0.4960(3) 1.0892(3) 0.0397(15) Uani 1 1 d . . .
O3 O 0.6552(4) 0.3605(3) 1.0099(3) 0.0466(17) Uani 1 1 d . . .
O4 O 0.8301(5) 0.2879(3) 0.8398(3) 0.0467(16) Uani 1 1 d . . .
O8 O 1.0671(4) 0.4375(3) 0.7657(3) 0.0441(16) Uani 1 1 d . . .
O9 O 1.0413(4) 0.6448(3) 0.8164(3) 0.0471(17) Uani 1 1 d . . .
O5 O 1.1017(5) 0.3441(4) 0.9053(3) 0.071(2) Uani 1 1 d . . .
O7 O 1.1353(4) 0.5695(3) 0.9387(3) 0.0464(16) Uani 1 1 d . . .
O6 O 1.0063(5) 0.4412(4) 1.0885(3) 0.0580(19) Uani 1 1 d . . .
P1 P 0.69709(13) 0.63924(10) 0.95893(9) 0.0201(4) Uani 1 1 d . . .
P2 P 0.64503(13) 0.45235(10) 0.83277(9) 0.0208(4) Uani 1 1 d . . .
Ru1 Ru 0.82223(4) 0.55565(3) 0.95742(3) 0.02099(15) Uani 1 1 d . . .
Ru2 Ru 0.77600(4) 0.42144(3) 0.90144(3) 0.02248(15) Uani 1 1 d . . .
Ru4 Ru 0.91214(4) 0.52092(3) 0.83238(3) 0.02368(16) Uani 1 1 d . . .
Ru3 Ru 0.97416(4) 0.46367(3) 0.94545(3) 0.02734(17) Uani 1 1 d . . .
C99 C 0.4140(10) 0.4132(7) 0.1320(6) 0.106(2) Uani 1 1 d . . .
H99A H 0.4483 0.3831 0.1621 0.160 Uiso 1 1 calc R . .
H99B H 0.3759 0.4469 0.1561 0.160 Uiso 1 1 calc R . .
H99C H 0.4626 0.4362 0.1047 0.160 Uiso 1 1 calc R . .
C98 C 0.3389(11) 0.3686(7) 0.0868(7) 0.106(2) Uani 1 1 d . . .
H98A H 0.2939 0.3414 0.1140 0.128 Uiso 1 1 calc R . .
H98B H 0.2985 0.3989 0.0595 0.128 Uiso 1 1 calc R . .
C97 C 0.3998(11) 0.3236(7) 0.0461(7) 0.106(2) Uani 1 1 d . . .
H97A H 0.4338 0.2900 0.0736 0.128 Uiso 1 1 calc R . .
H97B H 0.4510 0.3508 0.0238 0.128 Uiso 1 1 calc R . .
C96 C 0.3327(11) 0.2845(7) -0.0070(7) 0.106(2) Uani 1 1 d . . .
H96A H 0.2799 0.2608 0.0172 0.128 Uiso 1 1 calc R . .
H96B H 0.2997 0.3200 -0.0329 0.128 Uiso 1 1 calc R . .
C95 C 0.3748(10) 0.2336(7) -0.0544(7) 0.106(2) Uani 1 1 d . . .
H95A H 0.3942 0.1928 -0.0297 0.128 Uiso 1 1 calc R . .
H95B H 0.3207 0.2199 -0.0837 0.128 Uiso 1 1 calc R . .
C94 C 0.4525(10) 0.2518(7) -0.0911(7) 0.106(2) Uani 1 1 d . . .
H94A H 0.4412 0.2972 -0.1087 0.160 Uiso 1 1 calc R . .
H94B H 0.4603 0.2195 -0.1265 0.160 Uiso 1 1 calc R . .
H94C H 0.5126 0.2521 -0.0647 0.160 Uiso 1 1 calc R . .
H01 H 0.8269 0.5811 0.8719 0.050 Uiso 1 1 d . . .
H04 H 0.8476 0.4392 0.8277 0.050 Uiso 1 1 d . . .
H03 H 0.8785 0.3977 0.9560 0.050 Uiso 1 1 d . . .
H02 H 0.7199 0.5013 0.9304 0.050 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
C2 O2 1.149(9) . ?
C2 Ru1 1.870(8) . ?
C1 O1 1.153(8) . ?
C1 Ru1 1.881(8) . ?
C3 O3 1.148(9) . ?
C3 Ru2 1.885(9) . ?
C4 O4 1.135(10) . ?
C4 Ru2 1.888(10) . ?
C8 O8 1.159(9) . ?
C8 Ru4 1.849(8) . ?
C9 O9 1.146(10) . ?
C9 Ru4 1.879(10) . ?
C5 O5 1.112(10) . ?
C5 Ru3 1.933(9) . ?
C7 O7 1.151(9) . ?
C7 Ru3 1.875(8) . ?
C6 O6 1.152(9) . ?
C6 Ru3 1.887(8) . ?
C31 C36 1.388(10) . ?
C31 C32 1.398(10) . ?
C31 P1 1.832(8) . ?
C32 C33 1.390(10) . ?
C33 C34 1.372(11) . ?
C34 C35 1.353(11) . ?
C35 C36 1.415(11) . ?
C37 C42 1.388(10) . ?
C37 C38 1.392(10) . ?
C37 P1 1.827(8) . ?
C38 C39 1.401(11) . ?
C39 C40 1.349(12) . ?
C40 C41 1.395(12) . ?
C41 C42 1.374(11) . ?
C22 C23 1.387(10) . ?
C22 C21 1.403(10) . ?
C22 P1 1.873(7) . ?
C23 C24 1.380(10) . ?
C24 C30 1.388(11) . ?
C30 C25 1.415(10) . ?
C30 C29 1.416(10) . ?
C25 C26 1.379(12) . ?
C26 C27 1.410(11) . ?
C27 C28 1.361(10) . ?
C28 C29 1.416(10) . ?
C29 C21 1.453(9) . ?
C21 C11 1.493(10) . ?
C11 C12 1.396(10) . ?
C11 C19 1.437(10) . ?
C19 C20 1.400(10) . ?
C19 C18 1.422(10) . ?
C18 C17 1.379(11) . ?
C17 C16 1.395(12) . ?
C16 C15 1.351(12) . ?
C15 C20 1.420(11) . ?
C20 C14 1.413(11) . ?
C14 C13 1.369(10) . ?
C13 C12 1.468(9) . ?
C13 Ru4 2.469(7) . ?
C12 P2 1.834(8) . ?
C43 C44 1.380(10) . ?
C43 C48 1.406(10) . ?
C43 P2 1.827(7) . ?
C44 C45 1.377(10) . ?
C45 C46 1.380(11) . ?
C46 C47 1.397(11) . ?
C47 C48 1.367(10) . ?
C49 C54 1.363(10) . ?
C49 C50 1.383(11) . ?
C49 P2 1.814(8) . ?
C54 C53 1.396(11) . ?
C53 C52 1.384(11) . ?
C52 C51 1.385(11) . ?
C51 C50 1.395(11) . ?
P1 Ru1 2.3652(19) . ?
P2 Ru2 2.3554(19) . ?
Ru1 Ru3 2.7548(8) . ?
Ru1 Ru4 2.9487(8) . ?
Ru1 Ru2 2.9617(9) . ?
Ru2 Ru3 2.9530(9) . ?
Ru2 Ru4 3.0516(9) . ?
Ru4 Ru3 2.7384(9) . ?
C99 C98 1.640(19) . ?
C98 C97 1.477(18) . ?
C97 C96 1.62(2) . ?
C96 C95 1.519(19) . ?
C95 C94 1.348(16) . ?
