#------------------------------------------------------------------------------
#$Date: 2018-08-26 19:52:05 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300274.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_4300274
loop_
_publ_author_name
'Zhang, Jubo'
'Gunnoe, T. Brent'
'Petersen, Jeffrey L.'
_publ_section_title
;
 Reactions of (PCP)Ru(CO)(NHPh)(PMe3) (PCP = 2,6-(CH2PtBu2)2C6H3)
 with Substrates That Possess Polar Bonds
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2895
_journal_page_last               2907
_journal_paper_doi               10.1021/ic0483592
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H75 N3 O P2 Ru'
_chemical_formula_weight         825.08
_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                 116.770(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.327(10)
_cell_length_b                   10.868(2)
_cell_length_c                   21.270(5)
_cell_measurement_temperature    223(2)
_cell_volume                     9149(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.198
_cod_duplicate_entry             4300797
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300274
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
Ru1 Ru 0.166097(17) 0.37004(5) 0.53332(3) 0.03102(18) Uani 1 1 d . . .
P1 P 0.19253(5) 0.54534(17) 0.60490(10) 0.0339(5) Uani 1 1 d . . .
P2 P 0.15694(5) 0.20911(18) 0.44711(11) 0.0353(5) Uani 1 1 d . . .
O1 O 0.21820(14) 0.2226(5) 0.6478(3) 0.0511(16) Uani 1 1 d . . .
N1 N 0.12157(15) 0.3415(5) 0.5515(3) 0.0376(16) Uani 1 1 d . . .
N2 N 0.11845(16) 0.4688(5) 0.4685(3) 0.0389(16) Uani 1 1 d . . .
N3 N 0.07100(19) 0.4606(7) 0.4922(4) 0.047(2) Uani 1 1 d . . .
H3 H 0.064(2) 0.508(7) 0.464(4) 0.057 Uiso 1 1 d . . .
C1 C 0.19832(19) 0.2807(6) 0.6004(4) 0.0340(19) Uani 1 1 d . . .
C2 C 0.19108(19) 0.6474(6) 0.5347(4) 0.0356(19) Uani 1 1 d . . .
H2A H 0.1683 0.6814 0.5078 0.043 Uiso 1 1 calc R . .
H2B H 0.2071 0.7156 0.5546 0.043 Uiso 1 1 calc R . .
C3 C 0.20080(19) 0.5667(6) 0.4878(4) 0.0333(19) Uani 1 1 d . . .
C4 C 0.19428(18) 0.4379(7) 0.4864(4) 0.0350(19) Uani 1 1 d . . .
C5 C 0.20511(17) 0.3659(7) 0.4462(3) 0.0319(17) Uani 1 1 d . . .
C6 C 0.19685(19) 0.2277(6) 0.4417(4) 0.036(2) Uani 1 1 d . . .
H6A H 0.2150 0.1837 0.4805 0.043 Uiso 1 1 calc R . .
H6B H 0.1947 0.1939 0.3972 0.043 Uiso 1 1 calc R . .
C7 C 0.21687(19) 0.6158(7) 0.4510(4) 0.042(2) Uani 1 1 d . . .
H7 H 0.2207 0.7011 0.4524 0.050 Uiso 1 1 calc R . .
C8 C 0.2274(2) 0.5406(7) 0.4120(4) 0.048(2) Uani 1 1 d . . .
H8 H 0.2381 0.5744 0.3866 0.057 Uiso 1 1 calc R . .
C9 C 0.22189(19) 0.4146(7) 0.4110(4) 0.041(2) Uani 1 1 d . . .
H9 H 0.2297 0.3623 0.3862 0.049 Uiso 1 1 calc R . .
C10 C 0.2399(2) 0.5412(7) 0.6649(4) 0.039(2) Uani 1 1 d . . .
C11 C 0.25965(19) 0.4616(7) 0.6353(4) 0.047(2) Uani 1 1 d . . .
H11A H 0.2567 0.4954 0.5908 0.070 Uiso 1 1 calc R . .
H11B H 0.2511 0.3779 0.6283 0.070 Uiso 1 1 calc R . .
H11C H 0.2835 0.4615 0.6685 0.070 Uiso 1 1 calc R . .
C12 C 0.2566(2) 0.6676(6) 0.6754(4) 0.048(2) Uani 1 1 d . . .
H12A H 0.2799 0.6622 0.7114 0.072 Uiso 1 1 calc R . .
H12B H 0.2445 0.7261 0.6900 0.072 Uiso 1 1 calc R . .
H12C H 0.2561 0.6948 0.6315 0.072 Uiso 1 1 calc R . .
C13 C 0.2470(2) 0.4869(7) 0.7383(4) 0.046(2) Uani 1 1 d . . .
H13A H 0.2712 0.4829 0.7680 0.069 Uiso 1 1 calc R . .
H13B H 0.2375 0.4049 0.7322 0.069 Uiso 1 1 calc R . .
H13C H 0.2368 0.5392 0.7603 0.069 Uiso 1 1 calc R . .
C14 C 0.1719(2) 0.6251(7) 0.6540(4) 0.0415(19) Uani 1 1 d . . .
C15 C 0.1380(2) 0.6774(7) 0.6009(4) 0.052(2) Uani 1 1 d . . .
H15A H 0.1246 0.6124 0.5694 0.079 Uiso 1 1 calc R . .
H15B H 0.1418 0.7420 0.5738 0.079 Uiso 1 1 calc R . .
H15C H 0.1261 0.7109 0.6256 0.079 Uiso 1 1 calc R . .
C16 C 0.1647(2) 0.5277(7) 0.6977(4) 0.053(2) Uani 1 1 d . . .
H16A H 0.1506 0.5632 0.7172 0.079 Uiso 1 1 calc R . .
H16B H 0.1859 0.5000 0.7357 0.079 Uiso 1 1 calc R . .
H16C H 0.1531 0.4584 0.6679 0.079 Uiso 1 1 calc R . .
C17 C 0.1909(2) 0.7336(7) 0.7018(4) 0.048(2) Uani 1 1 d . . .
H17A H 0.1942 0.7977 0.6738 0.073 Uiso 1 1 calc R . .
H17B H 0.2127 0.7056 0.7375 0.073 Uiso 1 1 calc R . .
H17C H 0.1778 0.7660 0.7243 0.073 Uiso 1 1 calc R . .
C18 C 0.1562(2) 0.0369(7) 0.4674(4) 0.043(2) Uani 1 1 d . . .
C19 C 0.1776(2) 0.0186(7) 0.5459(4) 0.051(2) Uani 1 1 d . . .
H19A H 0.1691 0.0707 0.5715 0.076 Uiso 1 1 calc R . .
H19B H 0.2009 0.0402 0.5586 0.076 Uiso 1 1 calc R . .
H19C H 0.1765 -0.0669 0.5578 0.076 Uiso 1 1 calc R . .
C20 C 0.1211(2) -0.0085(7) 0.4476(5) 0.058(3) Uani 1 1 d . . .
H20A H 0.1221 -0.0931 0.4630 0.086 Uiso 1 1 calc R . .
H20B H 0.1077 -0.0042 0.3969 0.086 Uiso 1 1 calc R . .
H20C H 0.1108 0.0423 0.4701 0.086 Uiso 1 1 calc R . .
C21 C 0.1728(2) -0.0415(7) 0.4292(5) 0.060(3) Uani 1 1 d . . .
H21A H 0.1737 -0.1271 0.4428 0.089 Uiso 1 1 calc R . .
H21B H 0.1955 -0.0118 0.4425 0.089 Uiso 1 1 calc R . .
H21C H 0.1593 -0.0340 0.3786 0.089 Uiso 1 1 calc R . .
C22 C 0.1241(2) 0.2353(7) 0.3534(4) 0.042(2) Uani 1 1 d . . .
C23 C 0.0889(2) 0.2392(8) 0.3511(4) 0.054(2) Uani 1 1 d . . .
H23A H 0.0882 0.3052 0.3810 0.081 Uiso 1 1 calc R . .
H23B H 0.0845 0.1614 0.3677 0.081 Uiso 1 1 calc R . .
H23C H 0.0719 0.2535 0.3031 0.081 Uiso 1 1 calc R . .
C24 C 0.1229(2) 0.1412(8) 0.2994(4) 0.064(3) Uani 1 1 d . . .
H24A H 0.1061 0.1659 0.2529 0.096 Uiso 1 1 calc R . .
H24B H 0.1169 0.0614 0.3109 0.096 Uiso 1 1 calc R . .
H24C H 0.1448 0.1364 0.3000 0.096 Uiso 1 1 calc R . .
C25 C 0.1312(2) 0.3589(7) 0.3294(4) 0.047(2) Uani 1 1 d . . .
H25A H 0.1519 0.3540 0.3248 0.071 Uiso 1 1 calc R . .
H25B H 0.1335 0.4214 0.3639 0.071 Uiso 1 1 calc R . .
H25C H 0.1126 0.3804 0.2843 0.071 Uiso 1 1 calc R . .
C26 C 0.1028(2) 0.4242(7) 0.5023(4) 0.040(2) Uani 1 1 d . . .
C27 C 0.1098(2) 0.2387(7) 0.5733(4) 0.041(2) Uani 1 1 d . . .
C28 C 0.1315(2) 0.1838(8) 0.6362(5) 0.055(3) Uani 1 1 d . . .
H28 H 0.1529 0.2187 0.6633 0.065 Uiso 1 1 calc R . .
C29 C 0.1223(3) 0.0776(9) 0.6602(5) 0.075(3) Uani 1 1 d . . .
H29 H 0.1375 0.0409 0.7028 0.090 Uiso 1 1 calc R . .
C30 C 0.0908(3) 0.0269(10) 0.6213(6) 0.089(4) Uani 1 1 d . . .
H30 H 0.0846 -0.0450 0.6371 0.107 Uiso 1 1 calc R . .
C31 C 0.0687(3) 0.0805(10) 0.5601(6) 0.077(3) Uani 1 1 d . . .
H31 H 0.0472 0.0455 0.5341 0.093 Uiso 1 1 calc R . .
C32 C 0.0774(2) 0.1860(8) 0.5353(5) 0.051(2) Uani 1 1 d . . .
H32 H 0.0617 0.2226 0.4931 0.061 Uiso 1 1 calc R . .
C33 C 0.1069(2) 0.5821(7) 0.4258(4) 0.044(2) Uani 1 1 d . . .
H33A H 0.1258 0.6146 0.4186 0.053 Uiso 1 1 calc R . .
H33B H 0.1016 0.6435 0.4530 0.053 Uiso 1 1 calc R . .
C34 C 0.0763(2) 0.5686(7) 0.3539(4) 0.055(2) Uani 1 1 d . . .
H34A H 0.0563 0.5473 0.3602 0.066 Uiso 1 1 calc R . .
H34B H 0.0803 0.5018 0.3276 0.066 Uiso 1 1 calc R . .
C35 C 0.0697(3) 0.6885(9) 0.3121(5) 0.083(4) Uani 1 1 d . . .
H35A H 0.0633 0.7522 0.3363 0.099 Uiso 1 1 calc R . .
H35B H 0.0908 0.7148 0.3119 0.099 Uiso 1 1 calc R . .
C36 C 0.0433(3) 0.6798(9) 0.2387(5) 0.077(3) Uani 1 1 d . . .
H36A H 0.0225 0.6502 0.2391 0.092 Uiso 1 1 calc R . .
H36B H 0.0502 0.6180 0.2143 0.092 Uiso 1 1 calc R . .
C37 C 0.0356(4) 0.7960(11) 0.1976(6) 0.136(6) Uani 1 1 d . . .
H37A H 0.0562 0.8250 0.1961 0.163 Uiso 1 1 calc R . .
H37B H 0.0289 0.8585 0.2222 0.163 Uiso 1 1 calc R . .
C38 C 0.0080(3) 0.7842(11) 0.1235(6) 0.120(5) Uani 1 1 d . . .
H38A H 0.0071 0.7001 0.1075 0.180 Uiso 1 1 calc R . .
H38B H 0.0126 0.8392 0.0930 0.180 Uiso 1 1 calc R . .
H38C H -0.0135 0.8057 0.1222 0.180 Uiso 1 1 calc R . .
C39 C 0.0615(2) 0.4664(7) 0.5496(4) 0.049(2) Uani 1 1 d . . .
H39A H 0.0816 0.4536 0.5946 0.059 Uiso 1 1 calc R . .
H39B H 0.0453 0.4009 0.5438 0.059 Uiso 1 1 calc R . .
C40 C 0.0460(2) 0.5901(8) 0.5501(5) 0.059(3) Uani 1 1 d . . .
H40A H 0.0272 0.6047 0.5033 0.071 Uiso 1 1 calc R . .
H40B H 0.0629 0.6541 0.5586 0.071 Uiso 1 1 calc R . .
C41 C 0.0327(2) 0.6038(8) 0.6046(5) 0.063(3) Uani 1 1 d . . .
H41A H 0.0509 0.5850 0.6515 0.076 Uiso 1 1 calc R . .
H41B H 0.0144 0.5445 0.5944 0.076 Uiso 1 1 calc R . .
C42 C 0.0196(2) 0.7339(9) 0.6047(5) 0.069(3) Uani 1 1 d . . .
H42A H 0.0384 0.7924 0.6194 0.083 Uiso 1 1 calc R . .
H42B H 0.0030 0.7557 0.5568 0.083 Uiso 1 1 calc R . .
C43 C 0.0033(3) 0.7447(9) 0.6540(5) 0.076(3) Uani 1 1 d . . .
H43A H 0.0193 0.7171 0.7013 0.091 Uiso 1 1 calc R . .
H43B H -0.0167 0.6918 0.6372 0.091 Uiso 1 1 calc R . .
C44 C -0.0069(3) 0.8789(11) 0.6572(6) 0.106(4) Uani 1 1 d . . .
H44A H 0.0130 0.9309 0.6747 0.159 Uiso 1 1 calc R . .
H44B H -0.0174 0.8847 0.6885 0.159 Uiso 1 1 calc R . .
H44C H -0.0228 0.9058 0.6104 0.159 Uiso 1 1 calc R . .
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
Ru1 C1 1.784(8) . ?
Ru1 C4 2.056(7) . ?
Ru1 N1 2.197(6) . ?
Ru1 N2 2.212(6) . ?
Ru1 P1 2.390(2) . ?
Ru1 P2 2.432(2) . ?
P1 C2 1.838(7) . ?
P1 C14 1.881(7) . ?
P1 C10 1.904(8) . ?
P2 C6 1.835(7) . ?
P2 C22 1.887(8) . ?
P2 C18 1.925(8) . ?
O1 C1 1.179(8) . ?
N1 C26 1.346(9) . ?
N1 C27 1.399(9) . ?
N2 C26 1.300(9) . ?
N2 C33 1.477(9) . ?
N3 C26 1.383(10) . ?
N3 C39 1.459(10) . ?
C2 C3 1.529(10) . ?
C3 C7 1.381(9) . ?
C3 C4 1.427(9) . ?
C4 C5 1.395(9) . ?
C5 C9 1.375(9) . ?
C5 C6 1.539(9) . ?
C7 C8 1.387(10) . ?
C8 C9 1.391(10) . ?
C10 C12 1.529(9) . ?
C10 C11 1.550(10) . ?
C10 C13 1.563(10) . ?
C14 C15 1.525(10) . ?
C14 C16 1.534(10) . ?
C14 C17 1.538(10) . ?
C18 C20 1.501(11) . ?
C18 C19 1.517(10) . ?
C18 C21 1.569(10) . ?
C22 C25 1.519(10) . ?
C22 C24 1.520(10) . ?
C22 C23 1.538(10) . ?
C27 C28 1.382(11) . ?
C27 C32 1.412(11) . ?
C28 C29 1.397(11) . ?
C29 C30 1.377(13) . ?
C30 C31 1.358(13) . ?
C31 C32 1.388(11) . ?
C33 C34 1.529(10) . ?
C34 C35 1.530(11) . ?
C35 C36 1.473(12) . ?
C36 C37 1.485(13) . ?
C37 C38 1.503(14) . ?
C39 C40 1.513(10) . ?
C40 C41 1.524(11) . ?
C41 C42 1.530(11) . ?
C42 C43 1.521(12) . ?
C43 C44 1.538(13) . ?
