#------------------------------------------------------------------------------
#$Date: 2017-12-03 06:24:20 +0200 (Sun, 03 Dec 2017) $
#$Revision: 203898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061309.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_4061309
loop_
_publ_author_name
'Li, Tianshu'
'Churlaud, Raphaël'
'Lough, Alan J.'
'Abdur-Rashid, Kamaluddin'
'Morris, Robert H.'
_publ_section_title
;
 Dihydridoamine and Hydridoamido Complexes of Ruthenium(II) with a Tetradentate
 P--N--N--P Donor Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6239
_journal_page_last               6247
_journal_paper_doi               10.1021/om049565k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety
'C44 H47 Cl N2 P2 Ru, 0.5(C H2 Cl2), 0.5(C4 H8 O)'
_chemical_formula_sum            'C46.5 H52 Cl2 N2 O0.5 P2 Ru'
_chemical_formula_weight         880.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                80.5040(15)
_cell_angle_beta                 75.3540(17)
_cell_angle_gamma                82.7670(16)
_cell_formula_units_Z            2
_cell_length_a                   11.1340(3)
_cell_length_b                   11.2830(3)
_cell_length_c                   18.6220(5)
_cell_measurement_temperature    150(1)
_cell_volume                     2223.65(10)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.316
_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_original_sg_symbol_Hall     'P -1'
_cod_original_formula_sum        'C46.50 H52 Cl2 N2 O0.50 P2 Ru'
_cod_database_code               4061309
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Ru1 Ru 0.214933(17) 0.436117(16) 0.649162(10) 0.01948(8) Uani 1 1 d . . .
H1RU H 0.360(3) 0.412(3) 0.6296(17) 0.034(8) Uiso 1 1 d . . .
Cl1 Cl -0.02632(6) 0.47503(6) 0.67948(4) 0.02873(15) Uani 1 1 d . . .
P1 P 0.21387(6) 0.24533(5) 0.62826(4) 0.01976(14) Uani 1 1 d . . .
P2 P 0.21352(6) 0.40629(6) 0.77102(4) 0.02404(15) Uani 1 1 d . . .
N1 N 0.23658(19) 0.50240(18) 0.53029(11) 0.0203(4) Uani 1 1 d . . .
H1A H 0.3188 0.4783 0.5083 0.024 Uiso 1 1 calc R . .
N2 N 0.24393(19) 0.62488(18) 0.64770(12) 0.0217(4) Uani 1 1 d . . .
H2A H 0.3083 0.6219 0.6717 0.026 Uiso 1 1 calc R . .
C1 C 0.2272(2) 0.6394(2) 0.51378(14) 0.0216(5) Uani 1 1 d . . .
C2 C 0.2964(2) 0.6820(2) 0.56698(14) 0.0224(5) Uani 1 1 d . . .
C3 C 0.2892(3) 0.6775(2) 0.43121(15) 0.0291(6) Uani 1 1 d . . .
H3A H 0.2435 0.6496 0.3995 0.044 Uiso 1 1 calc R . .
H3B H 0.3756 0.6418 0.4202 0.044 Uiso 1 1 calc R . .
H3C H 0.2880 0.7657 0.4211 0.044 Uiso 1 1 calc R . .
C4 C 0.0893(2) 0.6875(2) 0.52769(16) 0.0271(5) Uani 1 1 d . . .
H4A H 0.0505 0.6580 0.4931 0.041 Uiso 1 1 calc R . .
H4B H 0.0826 0.7759 0.5194 0.041 Uiso 1 1 calc R . .
H4C H 0.0467 0.6593 0.5794 0.041 Uiso 1 1 calc R . .
C5 C 0.4363(2) 0.6385(2) 0.54948(15) 0.0255(5) Uani 1 1 d . . .
H5A H 0.4760 0.6673 0.5839 0.038 Uiso 1 1 calc R . .
H5B H 0.4754 0.6704 0.4978 0.038 Uiso 1 1 calc R . .
H5C H 0.4463 0.5501 0.5556 0.038 Uiso 1 1 calc R . .
C6 C 0.2901(3) 0.8198(2) 0.55965(16) 0.0287(6) Uani 1 1 d . . .
H6A H 0.3348 0.8425 0.5937 0.043 Uiso 1 1 calc R . .
H6B H 0.2028 0.8526 0.5726 0.043 Uiso 1 1 calc R . .
H6C H 0.3287 0.8523 0.5079 0.043 Uiso 1 1 calc R . .
C11 C 0.2737(2) 0.2329(2) 0.52753(14) 0.0209(5) Uani 1 1 d . . .
C12 C 0.3493(2) 0.1320(2) 0.50268(15) 0.0242(5) Uani 1 1 d . . .
H12A H 0.3789 0.0722 0.5379 0.029 Uiso 1 1 calc R . .
C13 C 0.3820(2) 0.1177(2) 0.42710(16) 0.0279(5) Uani 1 1 d . . .
H13A H 0.4339 0.0488 0.4111 0.033 Uiso 1 1 calc R . .
C14 C 0.3390(3) 0.2037(3) 0.37553(16) 0.0306(6) Uani 1 1 d . . .
H14A H 0.3589 0.1930 0.3242 0.037 Uiso 1 1 calc R . .
C15 C 0.2663(2) 0.3061(2) 0.39900(15) 0.0266(5) Uani 1 1 d . . .
H15A H 0.2385 0.3660 0.3631 0.032 Uiso 1 1 calc R . .
C16 C 0.2337(2) 0.3224(2) 0.47416(14) 0.0214(5) Uani 1 1 d . . .
C17 C 0.1610(2) 0.4404(2) 0.49495(14) 0.0226(5) Uani 1 1 d . . .
H17A H 0.1443 0.4921 0.4495 0.027 Uiso 1 1 calc R . .
H17B H 0.0802 0.4240 0.5304 0.027 Uiso 1 1 calc R . .
C21 C 0.0712(2) 0.1652(2) 0.64521(14) 0.0227(5) Uani 1 1 d . . .
C22 C 0.0538(2) 0.0903(2) 0.59639(16) 0.0272(5) Uani 1 1 d . . .
H22A H 0.1138 0.0836 0.5505 0.033 Uiso 1 1 calc R . .
C23 C -0.0506(3) 0.0256(2) 0.61462(17) 0.0319(6) Uani 1 1 d . . .
H23A H -0.0609 -0.0256 0.5813 0.038 Uiso 1 1 calc R . .
C24 C -0.1391(3) 0.0352(3) 0.68048(18) 0.0370(7) Uani 1 1 d . . .
H24A H -0.2100 -0.0097 0.6930 0.044 Uiso 1 1 calc R . .
C25 C -0.1240(3) 0.1109(3) 0.72827(18) 0.0394(7) Uani 1 1 d . . .
H25A H -0.1856 0.1187 0.7734 0.047 Uiso 1 1 calc R . .
C26 C -0.0206(3) 0.1752(3) 0.71128(16) 0.0318(6) Uani 1 1 d . . .
H26A H -0.0117 0.2267 0.7448 0.038 Uiso 1 1 calc R . .
C31 C 0.3146(2) 0.1287(2) 0.67301(14) 0.0233(5) Uani 1 1 d . . .
C32 C 0.4261(2) 0.1608(2) 0.68194(15) 0.0275(5) Uani 1 1 d . . .
H32A H 0.4530 0.2378 0.6595 0.033 Uiso 1 1 calc R . .
C33 C 0.4987(3) 0.0826(2) 0.72302(16) 0.0318(6) Uani 1 1 d . . .
H33A H 0.5746 0.1062 0.7284 0.038 Uiso 1 1 calc R . .
C34 C 0.4603(3) -0.0300(3) 0.75623(17) 0.0342(6) Uani 1 1 d . . .
H34A H 0.5085 -0.0829 0.7855 0.041 Uiso 1 1 calc R . .
C35 C 0.3510(3) -0.0648(2) 0.74632(16) 0.0330(6) Uani 1 1 d . . .
H35A H 0.3255 -0.1427 0.7678 0.040 Uiso 1 1 calc R . .
C36 C 0.2786(3) 0.0137(2) 0.70529(15) 0.0275(5) Uani 1 1 d . . .
H36A H 0.2038 -0.0110 0.6990 0.033 Uiso 1 1 calc R . .
C41 C 0.1505(3) 0.5443(2) 0.81607(15) 0.0287(6) Uani 1 1 d . . .
C42 C 0.1286(3) 0.5313(3) 0.89445(16) 0.0372(7) Uani 1 1 d . . .
H42A H 0.1466 0.4545 0.9211 0.045 Uiso 1 1 calc R . .
C43 C 0.0814(3) 0.6273(3) 0.93410(18) 0.0450(8) Uani 1 1 d . . .
H43A H 0.0677 0.6159 0.9872 0.054 Uiso 1 1 calc R . .
C44 C 0.0547(3) 0.7385(3) 0.89691(18) 0.0432(8) Uani 1 1 d . . .
H44A H 0.0209 0.8043 0.9239 0.052 Uiso 1 1 calc R . .
C45 C 0.0772(3) 0.7545(3) 0.81914(17) 0.0364(7) Uani 1 1 d . . .
H45A H 0.0603 0.8324 0.7935 0.044 Uiso 1 1 calc R . .
C46 C 0.1244(2) 0.6585(2) 0.77738(16) 0.0282(5) Uani 1 1 d . . .
C47 C 0.1360(2) 0.6909(2) 0.69402(15) 0.0278(5) Uani 1 1 d . . .
H47A H 0.0586 0.6736 0.6823 0.033 Uiso 1 1 calc R . .
H47B H 0.1438 0.7786 0.6801 0.033 Uiso 1 1 calc R . .
C51 C 0.1200(3) 0.2925(2) 0.83589(15) 0.0296(6) Uani 1 1 d . . .
C52 C 0.1712(3) 0.1728(3) 0.84844(16) 0.0372(7) Uani 1 1 d . . .
H52A H 0.2574 0.1530 0.8286 0.045 Uiso 1 1 calc R . .
C53 C 0.0967(4) 0.0829(3) 0.88966(19) 0.0485(8) Uani 1 1 d . . .
H53A H 0.1321 0.0022 0.8979 0.058 Uiso 1 1 calc R . .
C54 C -0.0283(4) 0.1112(3) 0.91849(18) 0.0481(8) Uani 1 1 d . . .
H54A H -0.0787 0.0502 0.9474 0.058 Uiso 1 1 calc R . .
C55 C -0.0808(3) 0.2281(3) 0.90558(17) 0.0416(7) Uani 1 1 d . . .
H55A H -0.1674 0.2470 0.9250 0.050 Uiso 1 1 calc R . .
C56 C -0.0067(3) 0.3180(3) 0.86413(15) 0.0326(6) Uani 1 1 d . . .
H56A H -0.0435 0.3980 0.8550 0.039 Uiso 1 1 calc R . .
C61 C 0.3645(3) 0.3792(3) 0.79869(16) 0.0325(6) Uani 1 1 d . . .
C62 C 0.4709(3) 0.4202(3) 0.74831(17) 0.0348(6) Uani 1 1 d . . .
H62A H 0.4647 0.4601 0.7001 0.042 Uiso 1 1 calc R . .
C63 C 0.5862(3) 0.4044(3) 0.7664(2) 0.0477(8) Uani 1 1 d . . .
H63A H 0.6576 0.4328 0.7307 0.057 Uiso 1 1 calc R . .
C64 C 0.5965(4) 0.3481(4) 0.8355(2) 0.0612(11) Uani 1 1 d . . .
H64A H 0.6752 0.3369 0.8480 0.073 Uiso 1 1 calc R . .
C65 C 0.4933(4) 0.3075(4) 0.8871(2) 0.0670(12) Uani 1 1 d . . .
H65A H 0.5011 0.2691 0.9353 0.080 Uiso 1 1 calc R . .
C66 C 0.3761(4) 0.3221(3) 0.86955(19) 0.0486(8) Uani 1 1 d . . .
H66A H 0.3052 0.2934 0.9056 0.058 Uiso 1 1 calc R . .
C67 C 0.7777(8) -0.3776(5) 0.8354(3) 0.069(2) Uani 0.50 1 d PD . .
H67A H 0.8634 -0.4103 0.8131 0.083 Uiso 0.50 1 calc PR . .
H67B H 0.7204 -0.4144 0.8144 0.083 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.7664(3) -0.2263(2) 0.8057(2) 0.1067(11) Uani 0.50 1 d PD . .
Cl3 Cl 0.7470(2) -0.4259(2) 0.92943(12) 0.0765(7) Uani 0.50 1 d PD . .
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 H1RU 1.56(3) . ?
Ru1 N1 2.179(2) . ?
Ru1 N2 2.189(2) . ?
Ru1 P2 2.2348(7) . ?
Ru1 P1 2.2519(6) . ?
Ru1 Cl1 2.5970(6) . ?
Ru1 H1RU 1.56(3) . ?
P1 C11 1.848(3) . ?
P1 C31 1.850(2) . ?
P1 C21 1.859(3) . ?
P2 C51 1.838(3) . ?
P2 C61 1.855(3) . ?
P2 C41 1.865(3) . ?
N1 C17 1.487(3) . ?
N1 C1 1.521(3) . ?
N1 H1A 0.9300 . ?
N2 C47 1.485(3) . ?
N2 C2 1.532(3) . ?
N2 H2A 0.9300 . ?
C1 C3 1.531(4) . ?
C1 C4 1.535(3) . ?
C1 C2 1.563(3) . ?
C2 C6 1.532(3) . ?
C2 C5 1.542(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.398(3) . ?
C11 C16 1.409(3) . ?
C12 C13 1.393(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C26 1.397(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.390(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.392(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.389(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.403(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.386(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.365(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.391(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.408(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.511(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 C56 1.387(4) . ?
C51 C52 1.404(4) . ?
C52 C53 1.393(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.376(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.383(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(4) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.389(4) . ?
C61 C66 1.399(4) . ?
C62 C63 1.390(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.365(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.371(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.408(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 Cl2 1.705(5) . ?
C67 Cl3 1.705(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
