#------------------------------------------------------------------------------
#$Date: 2015-03-10 03:03:34 +0200 (Tue, 10 Mar 2015) $
#$Revision: 133735 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061933.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_4061933
loop_
_publ_author_name
'Aneetha, Halikhedkar'
'Jiménez-Tenorio, Manuel'
'Puerta, M. Carmen'
'Valerga, Pedro'
'Mereiter, Kurt'
_publ_section_title
;
Structure and Dynamics of Half-Sandwich Ruthenium(IV) Alkynyl Hydrido Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2001
_journal_page_last               2013
_journal_paper_doi               10.1021/om020940n
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C29 H59 P2 Ru Si 1+, C32 H12 B F24 1-'
_chemical_formula_sum            'C61 H71 B F24 P2 Ru Si'
_chemical_formula_weight         1462.09
_chemical_name_common
'[(Cp*)Ru(P(Me)(iPr)2)2(=C=CH-SiMe3)][B(Ph(CF3)2)4]'
_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                103.210(10)
_cell_angle_beta                 107.610(10)
_cell_angle_gamma                93.000(10)
_cell_formula_units_Z            2
_cell_length_a                   14.695(3)
_cell_length_b                   14.764(3)
_cell_length_c                   17.085(3)
_cell_measurement_temperature    297(2)
_cell_volume                     3409.9(12)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.424
_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               4061933
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
Ru Ru 0.140965(14) 0.301678(14) 0.269756(13) 0.03731(8) Uani 1 1 d . . .
P1 P -0.00016(5) 0.37318(6) 0.22673(5) 0.04500(16) Uani 1 1 d . . .
P2 P 0.23785(5) 0.43867(5) 0.36583(5) 0.04425(16) Uani 1 1 d . . .
Si Si 0.10281(11) 0.21678(11) 0.50861(9) 0.0833(4) Uani 1 1 d . . .
C1 C 0.2204(2) 0.2635(2) 0.1688(2) 0.0497(6) Uani 1 1 d . . .
C2 C 0.1293(2) 0.2095(2) 0.1333(2) 0.0522(7) Uani 1 1 d . . .
C3 C 0.1200(2) 0.1511(2) 0.1870(2) 0.0520(7) Uani 1 1 d . . .
C4 C 0.2081(2) 0.1672(2) 0.2552(2) 0.0500(6) Uani 1 1 d . . .
C5 C 0.2708(2) 0.2367(2) 0.2448(2) 0.0476(6) Uani 1 1 d . . .
C1A C 0.2654(3) 0.3178(3) 0.1229(3) 0.0715(11) Uani 1 1 d . . .
H1AA H 0.2912 0.2757 0.0857 0.107 Uiso 1 1 calc R . .
H1AB H 0.3163 0.3640 0.1634 0.107 Uiso 1 1 calc R . .
H1AC H 0.2176 0.3484 0.0901 0.107 Uiso 1 1 calc R . .
C2A C 0.0648(3) 0.1969(3) 0.0435(2) 0.0758(12) Uani 1 1 d . . .
H2AA H 0.0860 0.1506 0.0059 0.114 Uiso 1 1 calc R . .
H2AB H 0.0672 0.2554 0.0283 0.114 Uiso 1 1 calc R . .
H2AC H -0.0002 0.1765 0.0390 0.114 Uiso 1 1 calc R . .
C3A C 0.0412(3) 0.0720(3) 0.1671(4) 0.0820(13) Uani 1 1 d . . .
H3AA H 0.0531 0.0175 0.1303 0.123 Uiso 1 1 calc R . .
H3AB H -0.0196 0.0901 0.1393 0.123 Uiso 1 1 calc R . .
H3AC H 0.0398 0.0578 0.2188 0.123 Uiso 1 1 calc R . .
C4A C 0.2359(4) 0.1096(3) 0.3188(3) 0.0756(11) Uani 1 1 d . . .
H4AA H 0.2630 0.0561 0.2959 0.113 Uiso 1 1 calc R . .
H4AB H 0.1799 0.0888 0.3310 0.113 Uiso 1 1 calc R . .
H4AC H 0.2826 0.1471 0.3702 0.113 Uiso 1 1 calc R . .
C5A C 0.3779(3) 0.2560(3) 0.2897(3) 0.0699(10) Uani 1 1 d . . .
H5AA H 0.4095 0.2128 0.2591 0.105 Uiso 1 1 calc R . .
H5AB H 0.3916 0.2484 0.3462 0.105 Uiso 1 1 calc R . .
H5AC H 0.4008 0.3191 0.2923 0.105 Uiso 1 1 calc R . .
C11 C -0.0566(3) 0.4186(3) 0.3071(3) 0.0671(9) Uani 1 1 d . . .
H11A H -0.1127 0.4457 0.2821 0.101 Uiso 1 1 calc R . .
H11B H -0.0117 0.4657 0.3529 0.101 Uiso 1 1 calc R . .
H11C H -0.0749 0.3683 0.3285 0.101 Uiso 1 1 calc R . .
C12 C 0.0147(3) 0.4766(3) 0.1842(2) 0.0594(8) Uani 1 1 d . . .
H12 H 0.0744 0.5146 0.2241 0.071 Uiso 1 1 calc R . .
C13 C 0.0339(4) 0.4478(4) 0.0997(3) 0.0822(12) Uani 1 1 d . . .
H13A H 0.0413 0.5023 0.0794 0.123 Uiso 1 1 calc R . .
H13B H -0.0192 0.4042 0.0590 0.123 Uiso 1 1 calc R . .
H13C H 0.0918 0.4187 0.1075 0.123 Uiso 1 1 calc R . .
C14 C -0.0630(4) 0.5434(3) 0.1804(4) 0.0920(16) Uani 1 1 d . . .
H14A H -0.0473 0.5936 0.1576 0.138 Uiso 1 1 calc R . .
H14B H -0.0653 0.5690 0.2366 0.138 Uiso 1 1 calc R . .
H14C H -0.1245 0.5094 0.1448 0.138 Uiso 1 1 calc R . .
C15 C -0.1003(2) 0.2853(3) 0.1474(2) 0.0600(8) Uani 1 1 d . . .
H15 H -0.0733 0.2480 0.1066 0.072 Uiso 1 1 calc R . .
C16 C -0.1347(3) 0.2187(3) 0.1910(3) 0.0816(13) Uani 1 1 d . . .
H16A H -0.1863 0.1735 0.1501 0.122 Uiso 1 1 calc R . .
H16B H -0.1573 0.2535 0.2346 0.122 Uiso 1 1 calc R . .
H16C H -0.0825 0.1870 0.2160 0.122 Uiso 1 1 calc R . .
C17 C -0.1875(3) 0.3255(4) 0.0955(3) 0.0864(14) Uani 1 1 d . . .
H17A H -0.2347 0.2747 0.0568 0.130 Uiso 1 1 calc R . .
H17B H -0.1662 0.3635 0.0642 0.130 Uiso 1 1 calc R . .
H17C H -0.2156 0.3630 0.1336 0.130 Uiso 1 1 calc R . .
C21 C 0.3189(3) 0.4063(3) 0.4568(2) 0.0669(9) Uani 1 1 d . . .
H21A H 0.3587 0.4615 0.4963 0.100 Uiso 1 1 calc R . .
H21B H 0.3589 0.3629 0.4377 0.100 Uiso 1 1 calc R . .
H21C H 0.2817 0.3774 0.4842 0.100 Uiso 1 1 calc R . .
C22 C 0.1825(3) 0.5344(3) 0.4198(2) 0.0618(8) Uani 1 1 d . . .
H22 H 0.1285 0.5483 0.3760 0.074 Uiso 1 1 calc R . .
C23 C 0.1413(3) 0.5005(3) 0.4821(3) 0.0755(11) Uani 1 1 d . . .
H23A H 0.1131 0.5502 0.5096 0.113 Uiso 1 1 calc R . .
H23B H 0.1920 0.4827 0.5240 0.113 Uiso 1 1 calc R . .
H23C H 0.0930 0.4474 0.4517 0.113 Uiso 1 1 calc R . .
C24 C 0.2484(4) 0.6271(3) 0.4685(4) 0.0972(17) Uani 1 1 d . . .
H24A H 0.2128 0.6710 0.4937 0.146 Uiso 1 1 calc R . .
H24B H 0.2716 0.6524 0.4301 0.146 Uiso 1 1 calc R . .
H24C H 0.3019 0.6159 0.5124 0.146 Uiso 1 1 calc R . .
C25 C 0.3234(2) 0.4943(2) 0.3234(2) 0.0565(7) Uani 1 1 d . . .
H25 H 0.3424 0.4416 0.2880 0.068 Uiso 1 1 calc R . .
C26 C 0.2756(4) 0.5520(3) 0.2627(3) 0.0788(12) Uani 1 1 d . . .
H26A H 0.3227 0.5788 0.2431 0.118 Uiso 1 1 calc R . .
H26B H 0.2484 0.6014 0.2918 0.118 Uiso 1 1 calc R . .
H26C H 0.2256 0.5123 0.2151 0.118 Uiso 1 1 calc R . .
C27 C 0.4185(3) 0.5477(4) 0.3886(4) 0.0908(15) Uani 1 1 d . . .
H27A H 0.4565 0.5731 0.3599 0.136 Uiso 1 1 calc R . .
H27B H 0.4533 0.5055 0.4179 0.136 Uiso 1 1 calc R . .
H27C H 0.4052 0.5978 0.4288 0.136 Uiso 1 1 calc R . .
C31 C 0.0950(2) 0.2694(2) 0.35063(19) 0.0471(6) Uani 1 1 d . . .
C32 C 0.0582(3) 0.2353(3) 0.3990(2) 0.0638(9) Uani 1 1 d . . .
H32 H -0.0073 0.2145 0.3729 0.077 Uiso 1 1 calc R . .
C33 C 0.0632(12) 0.3076(10) 0.5814(7) 0.254(9) Uani 1 1 d . . .
H33A H 0.0856 0.2989 0.6378 0.382 Uiso 1 1 calc R . .
H33B H -0.0059 0.3022 0.5623 0.382 Uiso 1 1 calc R . .
H33C H 0.0893 0.3688 0.5819 0.382 Uiso 1 1 calc R . .
C34 C 0.0483(9) 0.1023(9) 0.5021(8) 0.293(11) Uani 1 1 d . . .
H34A H 0.0693 0.0899 0.5571 0.440 Uiso 1 1 calc R . .
H34B H 0.0670 0.0559 0.4626 0.440 Uiso 1 1 calc R . .
H34C H -0.0205 0.1000 0.4832 0.440 Uiso 1 1 calc R . .
C35 C 0.2341(4) 0.2179(5) 0.5510(4) 0.110(2) Uani 1 1 d . . .
H35A H 0.2509 0.2080 0.6070 0.165 Uiso 1 1 calc R . .
H35B H 0.2661 0.2775 0.5537 0.165 Uiso 1 1 calc R . .
H35C H 0.2538 0.1689 0.5145 0.165 Uiso 1 1 calc R . .
B B 0.5096(2) 0.1956(2) 0.8162(2) 0.0432(6) Uani 1 1 d . . .
C41 C 0.5102(2) 0.3101(2) 0.83975(18) 0.0436(5) Uani 1 1 d . . .
C42 C 0.4468(2) 0.3529(2) 0.78433(19) 0.0493(6) Uani 1 1 d . . .
H42 H 0.4002 0.3152 0.7362 0.059 Uiso 1 1 calc R . .
C43 C 0.4513(2) 0.4496(2) 0.7991(2) 0.0509(7) Uani 1 1 d . . .
C44 C 0.5189(2) 0.5086(2) 0.8700(2) 0.0484(6) Uani 1 1 d . . .
H44 H 0.5213 0.5735 0.8802 0.058 Uiso 1 1 calc R . .
C45 C 0.5827(2) 0.4682(2) 0.92516(18) 0.0434(5) Uani 1 1 d . . .
C46 C 0.5782(2) 0.3709(2) 0.91031(18) 0.0444(6) Uani 1 1 d . . .
H46 H 0.6220 0.3458 0.9488 0.053 Uiso 1 1 calc R . .
C47 C 0.3799(4) 0.4921(3) 0.7382(3) 0.0759(12) Uani 1 1 d . . .
C48 C 0.6599(3) 0.5289(2) 1.0011(2) 0.0542(7) Uani 1 1 d . . .
C51 C 0.5674(2) 0.1787(2) 0.74657(19) 0.0450(6) Uani 1 1 d . . .
C52 C 0.6682(2) 0.1907(2) 0.7712(2) 0.0560(7) Uani 1 1 d . . .
H52 H 0.7034 0.2040 0.8287 0.067 Uiso 1 1 calc R . .
C53 C 0.7175(2) 0.1833(3) 0.7124(3) 0.0627(9) Uani 1 1 d . . .
C54 C 0.6684(3) 0.1654(3) 0.6274(3) 0.0653(9) Uani 1 1 d . . .
H54 H 0.7013 0.1597 0.5882 0.078 Uiso 1 1 calc R . .
C55 C 0.5694(3) 0.1561(3) 0.6009(2) 0.0595(8) Uani 1 1 d . . .
C56 C 0.5201(2) 0.1619(2) 0.6598(2) 0.0497(6) Uani 1 1 d . . .
H56 H 0.4531 0.1542 0.6402 0.060 Uiso 1 1 calc R . .
C57 C 0.8257(3) 0.1950(4) 0.7428(5) 0.0901(16) Uani 1 1 d . . .
C58 C 0.5143(4) 0.1440(4) 0.5093(3) 0.0838(13) Uani 1 1 d . . .
C61 C 0.3999(2) 0.1393(2) 0.77806(18) 0.0443(6) Uani 1 1 d . . .
C62 C 0.3794(2) 0.0472(2) 0.7267(2) 0.0497(6) Uani 1 1 d . . .
H62 H 0.4280 0.0197 0.7094 0.060 Uiso 1 1 calc R . .
C63 C 0.2885(3) -0.0045(2) 0.7007(2) 0.0571(8) Uani 1 1 d . . .
C64 C 0.2143(3) 0.0345(3) 0.7253(2) 0.0622(9) Uani 1 1 d . . .
H64 H 0.1532 0.0007 0.7070 0.075 Uiso 1 1 calc R . .
C65 C 0.2332(2) 0.1238(3) 0.7771(2) 0.0576(8) Uani 1 1 d . . .
C66 C 0.3237(2) 0.1760(2) 0.8025(2) 0.0523(7) Uani 1 1 d . . .
H66 H 0.3338 0.2370 0.8366 0.063 Uiso 1 1 calc R . .
C67 C 0.2692(3) -0.1011(3) 0.6424(3) 0.0754(12) Uani 1 1 d . . .
C68 C 0.1546(3) 0.1680(4) 0.8050(3) 0.0781(12) Uani 1 1 d . . .
C71 C 0.55997(19) 0.15724(18) 0.89970(18) 0.0428(5) Uani 1 1 d . . .
C72 C 0.5363(2) 0.1870(2) 0.9744(2) 0.0456(6) Uani 1 1 d . . .
H72 H 0.4961 0.2334 0.9773 0.055 Uiso 1 1 calc R . .
C73 C 0.5706(2) 0.1501(2) 1.0441(2) 0.0465(6) Uani 1 1 d . . .
C74 C 0.6308(2) 0.0813(2) 1.0427(2) 0.0522(7) Uani 1 1 d . . .
H74 H 0.6540 0.0563 1.0891 0.063 Uiso 1 1 calc R . .
C75 C 0.6554(2) 0.0510(2) 0.9701(2) 0.0527(7) Uani 1 1 d . . .
C76 C 0.6204(2) 0.0878(2) 0.9003(2) 0.0495(6) Uani 1 1 d . . .
H76 H 0.6380 0.0651 0.8522 0.059 Uiso 1 1 calc R . .
C77 C 0.5470(3) 0.1866(3) 1.1238(3) 0.0623(8) Uani 1 1 d . . .
C78 C 0.7243(4) -0.0209(3) 0.9673(3) 0.0808(13) Uani 1 1 d . . .
F47A F 0.4268(4) 0.5638(3) 0.7199(3) 0.161(2) Uani 1 1 d . . .
F47B F 0.3516(4) 0.4433(3) 0.6624(2) 0.1475(18) Uani 1 1 d . . .
F47C F 0.3212(4) 0.5286(6) 0.7636(3) 0.252(4) Uani 1 1 d . . .
F48A F 0.6455(2) 0.61800(16) 1.01861(18) 0.0902(8) Uani 1 1 d . . .
F48B F 0.67131(18) 0.49855(17) 1.07084(13) 0.0716(6) Uani 1 1 d . . .
F48C F 0.74648(16) 0.5291(2) 0.99059(16) 0.0768(6) Uani 1 1 d . . .
F57A F 0.8627(4) 0.1945(13) 0.6915(5) 0.366(9) Uani 1 1 d . . .
F57B F 0.8620(3) 0.1401(5) 0.7808(7) 0.253(5) Uani 1 1 d . . .
F57C F 0.8631(3) 0.2709(4) 0.7921(9) 0.311(7) Uani 1 1 d . . .
F58A F 0.5492(4) 0.0836(4) 0.4582(3) 0.165(2) Uani 1 1 d . . .
F58B F 0.4287(3) 0.0943(4) 0.4854(2) 0.1417(16) Uani 1 1 d . . .
F58C F 0.5040(8) 0.2155(3) 0.4876(3) 0.304(6) Uani 1 1 d . . .
F67A F 0.2008(3) -0.1560(2) 0.6503(3) 0.151(2) Uani 1 1 d . . .
F67B F 0.3456(3) -0.1459(2) 0.6516(2) 0.1041(10) Uani 1 1 d . . .
F67C F 0.2436(3) -0.0998(3) 0.5611(2) 0.1211(12) Uani 1 1 d . . .
F68A F 0.0922(4) 0.1096(4) 0.8102(6) 0.239(4) Uani 1 1 d . . .
F68B F 0.1825(3) 0.2193(5) 0.8807(3) 0.177(2) Uani 1 1 d . . .
F68C F 0.1125(5) 0.2162(6) 0.7623(4) 0.262(5) Uani 1 1 d . . .
F77A F 0.5209(3) 0.1192(2) 1.1552(2) 0.0997(9) Uani 1 1 d . . .
F77B F 0.4809(3) 0.2433(3) 1.1170(2) 0.1065(11) Uani 1 1 d . . .
F77C F 0.6226(3) 0.2371(3) 1.1863(2) 0.1130(11) Uani 1 1 d . . .
F78A F 0.7195(6) -0.0772(5) 1.0141(4) 0.226(4) Uani 1 1 d . . .
F78B F 0.7100(3) -0.0746(3) 0.8938(2) 0.1268(14) Uani 1 1 d . . .
F78C F 0.8105(3) 0.0163(4) 0.9956(5) 0.230(4) Uani 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
Ru C31 1.850(3) . ?
Ru C4 2.259(3) . ?
Ru C5 2.289(3) . ?
Ru C3 2.294(3) . ?
Ru C1 2.345(3) . ?
Ru P2 2.3621(9) . ?
Ru C2 2.366(3) . ?
Ru P1 2.3701(8) . ?
P1 C11 1.830(4) . ?
P1 C12 1.864(4) . ?
P1 C15 1.865(3) . ?
P2 C21 1.829(4) . ?
P2 C22 1.868(4) . ?
P2 C25 1.870(3) . ?
Si C34 1.797(8) . ?
Si C35 1.842(6) . ?
Si C33 1.856(9) . ?
Si C32 1.876(4) . ?
C1 C2 1.406(5) . ?
C1 C5 1.440(4) . ?
C1 C1A 1.496(5) . ?
C2 C3 1.424(5) . ?
C2 C2A 1.502(5) . ?
C3 C4 1.421(5) . ?
C3 C3A 1.504(5) . ?
C4 C5 1.420(5) . ?
C4 C4A 1.504(5) . ?
C5 C5A 1.506(5) . ?
C12 C13 1.523(6) . ?
C12 C14 1.544(5) . ?
C15 C16 1.512(6) . ?
C15 C17 1.553(5) . ?
C22 C24 1.534(6) . ?
C22 C23 1.533(6) . ?
C25 C26 1.523(6) . ?
C25 C27 1.535(5) . ?
C31 C32 1.289(5) . ?
B C71 1.636(4) . ?
B C61 1.640(4) . ?
B C51 1.643(5) . ?
B C41 1.645(4) . ?
C41 C46 1.392(4) . ?
C41 C42 1.402(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.383(4) . ?
C43 C47 1.512(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.395(4) . ?
C45 C48 1.498(4) . ?
C47 F47C 1.179(6) . ?
C47 F47B 1.259(5) . ?
C47 F47A 1.378(7) . ?
C48 F48A 1.324(4) . ?
C48 F48B 1.334(4) . ?
C48 F48C 1.337(4) . ?
C51 C56 1.391(4) . ?
C51 C52 1.401(4) . ?
C52 C53 1.395(5) . ?
C53 C54 1.367(6) . ?
C53 C57 1.503(5) . ?
C54 C55 1.376(5) . ?
C55 C56 1.396(5) . ?
C55 C58 1.493(6) . ?
C57 F57A 1.162(8) . ?
C57 F57B 1.200(7) . ?
C57 F57C 1.220(9) . ?
C58 F58C 1.197(7) . ?
C58 F58B 1.320(6) . ?
C58 F58A 1.335(7) . ?
C61 C62 1.400(4) . ?
C61 C66 1.402(4) . ?
C62 C63 1.394(5) . ?
C63 C64 1.388(5) . ?
C63 C67 1.498(5) . ?
C64 C65 1.371(6) . ?
C65 C66 1.394(5) . ?
C65 C68 1.503(5) . ?
C67 F67A 1.316(5) . ?
C67 F67B 1.321(6) . ?
C67 F67C 1.330(6) . ?
C68 F68C 1.197(6) . ?
C68 F68A 1.262(7) . ?
C68 F68B 1.270(6) . ?
C71 C76 1.391(4) . ?
C71 C72 1.403(4) . ?
C72 C73 1.390(4) . ?
C73 C74 1.383(4) . ?
C73 C77 1.494(5) . ?
C74 C75 1.378(5) . ?
C75 C76 1.393(5) . ?
C75 C78 1.507(5) . ?
C77 F77B 1.312(5) . ?
C77 F77A 1.324(5) . ?
C77 F77C 1.328(5) . ?
C78 F78C 1.256(7) . ?
C78 F78B 1.272(5) . ?
C78 F78A 1.292(7) . ?
