#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060368.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_4060368
loop_
_publ_author_name
'Hon Man Lee'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049070v
_journal_year                    2005
_chemical_formula_moiety         'C31 H30 Cl3 N2 P2 Ru, C3 H7 N O'
_chemical_formula_sum            'C34 H37 Cl3 N3 O P2 Ru'
_chemical_formula_weight         773.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.836(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.344(5)
_cell_length_b                   12.294(5)
_cell_length_c                   20.999(9)
_cell_measurement_temperature    273(2)
_cell_volume                     3427(2)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.498
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cl1 Cl 0.40144(9) 0.89493(10) 0.60221(6) 0.0424(3) Uani 1 1 d . . .
Cl2 Cl 0.07791(9) 0.73871(11) 0.56206(6) 0.0425(3) Uani 1 1 d . . .
Cl3 Cl 0.31681(8) 0.62967(9) 0.62036(5) 0.0334(3) Uani 1 1 d . . .
N1 N 0.1833(3) 1.0451(3) 0.57967(17) 0.0327(9) Uani 1 1 d . . .
N2 N 0.1453(3) 0.9716(3) 0.48756(17) 0.0326(9) Uani 1 1 d . . .
P1 P 0.20540(8) 0.85106(10) 0.68830(5) 0.0269(3) Uani 1 1 d . . .
P2 P 0.28599(8) 0.75186(10) 0.47913(5) 0.0267(3) Uani 1 1 d . . .
Ru1 Ru 0.24557(2) 0.80382(3) 0.583133(15) 0.02327(10) Uani 1 1 d . . .
C1 C 0.1883(3) 0.9493(4) 0.5483(2) 0.0283(10) Uani 1 1 d . . .
C2 C 0.1369(4) 1.1249(4) 0.5399(2) 0.0420(12) Uani 1 1 d . . .
H2A H 0.1248 1.1968 0.5507 0.050 Uiso 1 1 calc R . .
C3 C 0.1131(3) 1.0772(4) 0.4827(2) 0.0407(12) Uani 1 1 d . . .
H3A H 0.0807 1.1100 0.4463 0.049 Uiso 1 1 calc R . .
C4 C 0.1388(3) 0.8974(4) 0.4337(2) 0.0396(12) Uani 1 1 d . . .
H4A H 0.1073 0.9342 0.3960 0.048 Uiso 1 1 calc R . .
H4B H 0.0967 0.8360 0.4426 0.048 Uiso 1 1 calc R . .
C5 C 0.2429(3) 0.8563(4) 0.4205(2) 0.0365(11) Uani 1 1 d . . .
H5A H 0.2903 0.9164 0.4232 0.044 Uiso 1 1 calc R . .
H5B H 0.2395 0.8262 0.3777 0.044 Uiso 1 1 calc R . .
C6 C 0.2274(3) 0.6286(4) 0.4433(2) 0.0297(10) Uani 1 1 d . . .
C7 C 0.2269(4) 0.6079(4) 0.3777(2) 0.0418(12) Uani 1 1 d . . .
H7A H 0.2571 0.6575 0.3522 0.050 Uiso 1 1 calc R . .
C8 C 0.1829(4) 0.5161(5) 0.3501(2) 0.0494(14) Uani 1 1 d . . .
H8A H 0.1848 0.5036 0.3065 0.059 Uiso 1 1 calc R . .
C9 C 0.1359(4) 0.4425(4) 0.3867(2) 0.0499(14) Uani 1 1 d . . .
H9A H 0.1041 0.3816 0.3677 0.060 Uiso 1 1 calc R . .
C10 C 0.1364(4) 0.4598(4) 0.4514(2) 0.0511(14) Uani 1 1 d . . .
H10A H 0.1067 0.4094 0.4767 0.061 Uiso 1 1 calc R . .
C11 C 0.1814(4) 0.5531(4) 0.4791(2) 0.0384(11) Uani 1 1 d . . .
H11A H 0.1804 0.5646 0.5228 0.046 Uiso 1 1 calc R . .
C12 C 0.4185(3) 0.7352(4) 0.46550(19) 0.0294(10) Uani 1 1 d . . .
C13 C 0.4600(3) 0.6334(4) 0.4578(2) 0.0379(11) Uani 1 1 d . . .
H13A H 0.4203 0.5718 0.4606 0.045 Uiso 1 1 calc R . .
C14 C 0.5597(4) 0.6219(5) 0.4460(3) 0.0510(14) Uani 1 1 d . . .
H14A H 0.5862 0.5531 0.4401 0.061 Uiso 1 1 calc R . .
C15 C 0.6189(4) 0.7123(5) 0.4429(3) 0.0564(15) Uani 1 1 d . . .
H15A H 0.6858 0.7045 0.4348 0.068 Uiso 1 1 calc R . .
C16 C 0.5807(4) 0.8138(5) 0.4517(3) 0.0503(14) Uani 1 1 d . . .
H16A H 0.6219 0.8746 0.4505 0.060 Uiso 1 1 calc R . .
C17 C 0.4801(4) 0.8258(4) 0.4626(2) 0.0400(12) Uani 1 1 d . . .
H17A H 0.4539 0.8949 0.4678 0.048 Uiso 1 1 calc R . .
C18 C 0.2172(4) 1.0647(4) 0.6467(2) 0.0357(11) Uani 1 1 d . . .
H18A H 0.2060 1.1404 0.6570 0.043 Uiso 1 1 calc R . .
H18B H 0.2889 1.0502 0.6543 0.043 Uiso 1 1 calc R . .
C19 C 0.1609(4) 0.9921(4) 0.6900(2) 0.0370(11) Uani 1 1 d . . .
H19A H 0.0894 0.9944 0.6761 0.044 Uiso 1 1 calc R . .
H19B H 0.1707 1.0194 0.7336 0.044 Uiso 1 1 calc R . .
C20 C 0.3061(3) 0.8454(4) 0.7553(2) 0.0286(9) Uani 1 1 d . . .
C21 C 0.3954(3) 0.7897(4) 0.7508(2) 0.0342(11) Uani 1 1 d . . .
H21A H 0.4068 0.7551 0.7128 0.041 Uiso 1 1 calc R . .
C22 C 0.4683(3) 0.7857(4) 0.8036(2) 0.0404(12) Uani 1 1 d . . .
H22A H 0.5274 0.7467 0.8008 0.048 Uiso 1 1 calc R . .
C23 C 0.4539(4) 0.8381(4) 0.8590(2) 0.0428(12) Uani 1 1 d . . .
H23A H 0.5038 0.8370 0.8933 0.051 Uiso 1 1 calc R . .
C24 C 0.3651(4) 0.8928(4) 0.8641(2) 0.0425(12) Uani 1 1 d . . .
H24A H 0.3553 0.9282 0.9021 0.051 Uiso 1 1 calc R . .
C25 C 0.2900(4) 0.8958(4) 0.8132(2) 0.0374(11) Uani 1 1 d . . .
H25A H 0.2295 0.9311 0.8176 0.045 Uiso 1 1 calc R . .
C26 C 0.1074(3) 0.7737(4) 0.7230(2) 0.0318(10) Uani 1 1 d . . .
C27 C 0.1082(4) 0.6621(4) 0.7198(2) 0.0398(12) Uani 1 1 d . . .
H27A H 0.1550 0.6275 0.6968 0.048 Uiso 1 1 calc R . .
C28 C 0.0404(4) 0.5999(5) 0.7502(2) 0.0477(13) Uani 1 1 d . . .
H28A H 0.0427 0.5244 0.7476 0.057 Uiso 1 1 calc R . .
C29 C -0.0294(4) 0.6485(6) 0.7838(2) 0.0566(16) Uani 1 1 d . . .
H29A H -0.0748 0.6069 0.8043 0.068 Uiso 1 1 calc R . .
C30 C -0.0316(5) 0.7610(6) 0.7870(3) 0.078(2) Uani 1 1 d . . .
H30A H -0.0787 0.7952 0.8099 0.093 Uiso 1 1 calc R . .
C31 C 0.0358(3) 0.8234(4) 0.7565(2) 0.0674(18) Uani 1 1 d . . .
H31A H 0.0329 0.8988 0.7585 0.081 Uiso 1 1 calc R . .
N3 N 0.3660(3) 0.3282(4) 0.3218(2) 0.069(3) Uani 0.629(9) 1 d PR A 1
O1 O 0.3579(3) 0.4189(4) 0.2270(2) 0.164(7) Uani 0.629(9) 1 d PR A 1
C32 C 0.3864(3) 0.4111(4) 0.2843(2) 0.108(5) Uani 0.629(9) 1 d PR A 1
H32A H 0.4253 0.4676 0.3030 0.130 Uiso 0.629(9) 1 calc PR A 1
C33 C 0.4009(3) 0.3252(4) 0.3893(2) 0.099(6) Uani 0.629(9) 1 d PR A 1
H33A H 0.4477 0.3835 0.3993 0.148 Uiso 0.629(9) 1 calc PR A 1
H33B H 0.4337 0.2569 0.3995 0.148 Uiso 0.629(9) 1 calc PR A 1
H33C H 0.3446 0.3331 0.4140 0.148 Uiso 0.629(9) 1 calc PR A 1
C34 C 0.3083(3) 0.2356(4) 0.2956(2) 0.182(12) Uani 0.629(9) 1 d PR A 1
H34A H 0.2649 0.2581 0.2587 0.273 Uiso 0.629(9) 1 calc PR A 1
H34B H 0.2683 0.2072 0.3273 0.273 Uiso 0.629(9) 1 calc PR A 1
H34C H 0.3534 0.1802 0.2835 0.273 Uiso 0.629(9) 1 calc PR A 1
N4 N 0.3345(3) 0.2595(4) 0.3355(2) 0.083(7) Uani 0.371(9) 1 d PR A 2
O1A O 0.3027(3) 0.3374(4) 0.2372(2) 0.094(6) Uani 0.371(9) 1 d PR A 2
C32A C 0.2876(3) 0.2667(4) 0.2764(2) 0.131(14) Uani 0.371(9) 1 d PR A 2
H32B H 0.2397 0.2139 0.2639 0.157 Uiso 0.371(9) 1 calc PR A 2
C33A C 0.3139(3) 0.1728(4) 0.3789(2) 0.173(15) Uani 0.371(9) 1 d PR A 2
H33D H 0.2644 0.1246 0.3580 0.260 Uiso 0.371(9) 1 calc PR A 2
H33E H 0.2889 0.2031 0.4163 0.260 Uiso 0.371(9) 1 calc PR A 2
H33F H 0.3748 0.1331 0.3911 0.260 Uiso 0.371(9) 1 calc PR A 2
C34A C 0.4081(3) 0.3407(4) 0.3590(2) 0.151(16) Uani 0.371(9) 1 d PR A 2
H34D H 0.4152 0.3936 0.3261 0.226 Uiso 0.371(9) 1 calc PR A 2
H34E H 0.4718 0.3062 0.3706 0.226 Uiso 0.371(9) 1 calc PR A 2
H34F H 0.3859 0.3762 0.3958 0.226 Uiso 0.371(9) 1 calc PR A 2
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
Cl1 Ru1 2.3604(14) . ?
Cl2 Ru1 2.3751(15) . ?
Cl3 Ru1 2.4387(14) . ?
N1 C1 1.355(5) . ?
N1 C2 1.392(6) . ?
N1 C18 1.455(5) . ?
N2 C3 1.367(6) . ?
N2 C1 1.373(5) . ?
N2 C4 1.449(6) . ?
P1 C26 1.827(5) . ?
P1 C19 1.835(5) . ?
P1 C20 1.846(4) . ?
P1 Ru1 2.3964(14) . ?
P2 C5 1.831(5) . ?
P2 C12 1.831(4) . ?
P2 C6 1.832(5) . ?
P2 Ru1 2.3893(14) . ?
Ru1 C1 2.050(4) . ?
C2 C3 1.347(7) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.530(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.378(6) . ?
C6 C7 1.399(6) . ?
C7 C8 1.372(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(6) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(6) . ?
C12 C17 1.389(6) . ?
C13 C14 1.385(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.368(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.393(7) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.525(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.386(6) . ?
C20 C25 1.400(6) . ?
C21 C22 1.400(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.361(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.375(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(7) . ?
C26 C31 1.383(5) . ?
C27 C28 1.388(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.386(9) . ?
C29 H29A 0.9300 . ?
C30 C31 1.388(7) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
N3 C32 1.3339 . ?
N3 C33 1.4472 . ?
N3 C34 1.4512 . ?
O1 C32 1.2278 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N4 C32A 1.3342 . ?
N4 C33A 1.4471 . ?
N4 C34A 1.4510 . ?
O1A C32A 1.2278 . ?
C32A H32B 0.9300 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
