#------------------------------------------------------------------------------
#$Date: 2017-10-21 03:20:54 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061312.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_4061312
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 H43 Cl N2 P2 Ru'
_chemical_formula_sum            'C44 H43 Cl N2 P2 Ru'
_chemical_formula_weight         798.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7180(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3980(5)
_cell_length_b                   9.0700(2)
_cell_length_c                   35.6100(13)
_cell_measurement_temperature    150(1)
_cell_volume                     3668.9(2)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.445
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_H-M      'P 21/c'
_cod_database_code               4061312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.57452(3) 0.29889(3) 0.356999(8) 0.01995(11) Uani 1 1 d . . .
H1RU H 0.638(4) 0.434(4) 0.3807(11) 0.040(12) Uiso 1 1 d . . .
Cl1 Cl 0.46508(9) 0.08418(10) 0.32118(3) 0.0281(2) Uani 1 1 d . . .
P1 P 0.76319(9) 0.24170(10) 0.34866(3) 0.0217(2) Uani 1 1 d . . .
P2 P 0.56003(9) 0.18075(10) 0.41241(3) 0.0210(2) Uani 1 1 d . . .
N2 N 0.4076(3) 0.3922(3) 0.36336(8) 0.0230(7) Uani 1 1 d . . .
N1 N 0.5547(3) 0.4357(3) 0.30937(8) 0.0216(7) Uani 1 1 d . . .
C1 C 0.4343(3) 0.5118(4) 0.30309(11) 0.0248(8) Uani 1 1 d . . .
C2 C 0.3904(3) 0.5375(4) 0.34254(11) 0.0239(8) Uani 1 1 d . . .
C3 C 0.4433(4) 0.6590(4) 0.28216(12) 0.0332(10) Uani 1 1 d . . .
H3A H 0.4706 0.6409 0.2572 0.050 Uiso 1 1 calc R . .
H3B H 0.4993 0.7237 0.2966 0.050 Uiso 1 1 calc R . .
H3C H 0.3658 0.7063 0.2794 0.050 Uiso 1 1 calc R . .
C4 C 0.3540(4) 0.4063(4) 0.27912(11) 0.0322(9) Uani 1 1 d . . .
H4A H 0.3479 0.3125 0.2925 0.048 Uiso 1 1 calc R . .
H4B H 0.3872 0.3888 0.2550 0.048 Uiso 1 1 calc R . .
H4C H 0.2755 0.4502 0.2746 0.048 Uiso 1 1 calc R . .
C5 C 0.4642(4) 0.6538(4) 0.36496(11) 0.0316(10) Uani 1 1 d . . .
H5A H 0.5469 0.6231 0.3674 0.047 Uiso 1 1 calc R . .
H5B H 0.4358 0.6643 0.3901 0.047 Uiso 1 1 calc R . .
H5C H 0.4571 0.7486 0.3517 0.047 Uiso 1 1 calc R . .
C6 C 0.2615(4) 0.5908(4) 0.33953(12) 0.0323(10) Uani 1 1 d . . .
H6A H 0.2118 0.5185 0.3253 0.049 Uiso 1 1 calc R . .
H6B H 0.2559 0.6860 0.3265 0.049 Uiso 1 1 calc R . .
H6C H 0.2348 0.6016 0.3649 0.049 Uiso 1 1 calc R . .
C11 C 0.8185(3) 0.3323(4) 0.30724(11) 0.0247(8) Uani 1 1 d . . .
C12 C 0.9375(4) 0.3131(4) 0.30101(12) 0.0315(9) Uani 1 1 d . . .
H12A H 0.9868 0.2584 0.3187 0.038 Uiso 1 1 calc R . .
C13 C 0.9851(4) 0.3721(4) 0.26956(12) 0.0364(10) Uani 1 1 d . . .
H13A H 1.0661 0.3583 0.2660 0.044 Uiso 1 1 calc R . .
C14 C 0.9137(4) 0.4509(4) 0.24352(12) 0.0357(10) Uani 1 1 d . . .
H14A H 0.9455 0.4914 0.2219 0.043 Uiso 1 1 calc R . .
C15 C 0.7957(4) 0.4707(4) 0.24888(11) 0.0304(9) Uani 1 1 d . . .
H15A H 0.7469 0.5236 0.2306 0.036 Uiso 1 1 calc R . .
C16 C 0.7470(4) 0.4135(4) 0.28101(11) 0.0257(9) Uani 1 1 d . . .
C17 C 0.6235(3) 0.4578(4) 0.28306(11) 0.0243(8) Uani 1 1 d . . .
H17A H 0.5896 0.5107 0.2618 0.029 Uiso 1 1 calc R . .
C21 C 0.8199(3) 0.0545(4) 0.33978(10) 0.0230(8) Uani 1 1 d . . .
C22 C 0.9306(3) 0.0041(4) 0.35315(11) 0.0288(9) Uani 1 1 d . . .
H22A H 0.9802 0.0657 0.3691 0.035 Uiso 1 1 calc R . .
C23 C 0.9703(4) -0.1351(4) 0.34354(12) 0.0343(10) Uani 1 1 d . . .
H23A H 1.0463 -0.1676 0.3530 0.041 Uiso 1 1 calc R . .
C24 C 0.8996(4) -0.2260(4) 0.32030(12) 0.0321(10) Uani 1 1 d . . .
H24A H 0.9264 -0.3210 0.3137 0.039 Uiso 1 1 calc R . .
C25 C 0.7899(4) -0.1773(4) 0.30680(11) 0.0329(10) Uani 1 1 d . . .
H25A H 0.7408 -0.2396 0.2909 0.039 Uiso 1 1 calc R . .
C26 C 0.7493(4) -0.0378(4) 0.31613(11) 0.0271(9) Uani 1 1 d . . .
H26A H 0.6735 -0.0058 0.3064 0.033 Uiso 1 1 calc R . .
C31 C 0.8695(3) 0.3077(4) 0.38690(10) 0.0259(8) Uani 1 1 d . . .
C32 C 0.9192(4) 0.4481(4) 0.38553(13) 0.0332(10) Uani 1 1 d . . .
H32A H 0.9045 0.5068 0.3636 0.040 Uiso 1 1 calc R . .
C33 C 0.9897(4) 0.5026(5) 0.41595(15) 0.0454(12) Uani 1 1 d . . .
H33A H 1.0245 0.5973 0.4144 0.055 Uiso 1 1 calc R . .
C34 C 1.0099(4) 0.4210(6) 0.44828(15) 0.0524(14) Uani 1 1 d . . .
H34A H 1.0569 0.4600 0.4692 0.063 Uiso 1 1 calc R . .
C35 C 0.9618(4) 0.2830(6) 0.45022(13) 0.0464(12) Uani 1 1 d . . .
H35A H 0.9758 0.2262 0.4726 0.056 Uiso 1 1 calc R . .
C36 C 0.8929(4) 0.2256(5) 0.41979(11) 0.0333(10) Uani 1 1 d . . .
H36A H 0.8611 0.1292 0.4214 0.040 Uiso 1 1 calc R . .
C41 C 0.4098(3) 0.1105(4) 0.41392(10) 0.0228(8) Uani 1 1 d . . .
C42 C 0.3852(4) -0.0233(4) 0.42987(11) 0.0273(9) Uani 1 1 d . . .
H42A H 0.4489 -0.0849 0.4388 0.033 Uiso 1 1 calc R . .
C43 C 0.2713(4) -0.0713(4) 0.43331(11) 0.0312(9) Uani 1 1 d . . .
H43A H 0.2577 -0.1653 0.4439 0.037 Uiso 1 1 calc R . .
C44 C 0.1777(4) 0.0179(4) 0.42137(12) 0.0321(9) Uani 1 1 d . . .
H44A H 0.0993 -0.0128 0.4243 0.039 Uiso 1 1 calc R . .
C45 C 0.1994(4) 0.1532(4) 0.40502(11) 0.0298(9) Uani 1 1 d . . .
H45A H 0.1350 0.2153 0.3971 0.036 Uiso 1 1 calc R . .
C46 C 0.3136(3) 0.2000(4) 0.39998(10) 0.0240(8) Uani 1 1 d . . .
C47 C 0.3209(3) 0.3405(4) 0.37979(11) 0.0262(9) Uani 1 1 d . . .
H47A H 0.2524 0.4005 0.3788 0.031 Uiso 1 1 calc R . .
C51 C 0.6473(3) 0.0181(4) 0.42766(10) 0.0231(8) Uani 1 1 d . . .
C52 C 0.6619(3) -0.0925(4) 0.40106(11) 0.0264(9) Uani 1 1 d . . .
H52A H 0.6221 -0.0848 0.3766 0.032 Uiso 1 1 calc R . .
C53 C 0.7336(4) -0.2129(4) 0.40984(12) 0.0327(10) Uani 1 1 d . . .
H53A H 0.7439 -0.2861 0.3913 0.039 Uiso 1 1 calc R . .
C54 C 0.7902(4) -0.2266(4) 0.44562(12) 0.0343(10) Uani 1 1 d . . .
H54A H 0.8401 -0.3087 0.4516 0.041 Uiso 1 1 calc R . .
C55 C 0.7740(4) -0.1201(4) 0.47264(12) 0.0346(10) Uani 1 1 d . . .
H55A H 0.8120 -0.1297 0.4973 0.041 Uiso 1 1 calc R . .
C56 C 0.7023(3) 0.0002(4) 0.46367(11) 0.0278(9) Uani 1 1 d . . .
H56A H 0.6904 0.0718 0.4825 0.033 Uiso 1 1 calc R . .
C61 C 0.5765(3) 0.2880(4) 0.45614(10) 0.0239(8) Uani 1 1 d . . .
C62 C 0.6679(3) 0.3903(4) 0.46138(11) 0.0275(9) Uani 1 1 d . . .
H62A H 0.7132 0.4144 0.4410 0.033 Uiso 1 1 calc R . .
C63 C 0.6929(4) 0.4567(4) 0.49612(12) 0.0321(10) Uani 1 1 d . . .
H63A H 0.7568 0.5239 0.4995 0.038 Uiso 1 1 calc R . .
C64 C 0.6262(4) 0.4267(4) 0.52599(12) 0.0346(10) Uani 1 1 d . . .
H64A H 0.6449 0.4719 0.5498 0.041 Uiso 1 1 calc R . .
C65 C 0.5320(4) 0.3303(4) 0.52087(11) 0.0322(10) Uani 1 1 d . . .
H65A H 0.4835 0.3124 0.5408 0.039 Uiso 1 1 calc R . .
C66 C 0.5090(4) 0.2601(4) 0.48646(11) 0.0282(9) Uani 1 1 d . . .
H66A H 0.4460 0.1915 0.4834 0.034 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 H1RU 1.62(4) . ?
Ru1 N1 2.099(3) . ?
Ru1 N2 2.112(3) . ?
Ru1 P1 2.2555(10) . ?
Ru1 P2 2.2631(10) . ?
Ru1 Cl1 2.5911(10) . ?
P1 C11 1.844(4) . ?
P1 C31 1.847(4) . ?
P1 C21 1.853(4) . ?
P2 C41 1.832(4) . ?
P2 C61 1.833(4) . ?
P2 C51 1.837(4) . ?
N2 C47 1.278(5) . ?
N2 C2 1.516(4) . ?
N1 C17 1.286(5) . ?
N1 C1 1.537(5) . ?
C1 C4 1.534(5) . ?
C1 C3 1.537(5) . ?
C1 C2 1.547(5) . ?
C2 C5 1.532(5) . ?
C2 C6 1.542(5) . ?
C11 C16 1.398(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.391(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.411(5) . ?
C16 C17 1.471(5) . ?
C21 C22 1.389(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.380(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.396(5) . ?
C31 C36 1.395(6) . ?
C31 C32 1.396(5) . ?
C32 C33 1.386(6) . ?
C33 C34 1.372(7) . ?
C34 C35 1.371(7) . ?
C35 C36 1.386(6) . ?
C41 C42 1.378(5) . ?
C41 C46 1.420(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.377(6) . ?
C44 C45 1.390(5) . ?
C45 C46 1.394(5) . ?
C46 C47 1.469(5) . ?
C51 C56 1.389(5) . ?
C51 C52 1.399(5) . ?
C52 C53 1.384(5) . ?
C53 C54 1.386(6) . ?
C54 C55 1.386(6) . ?
C55 C56 1.385(5) . ?
C61 C62 1.396(5) . ?
C61 C66 1.400(5) . ?
C62 C63 1.384(5) . ?
C63 C64 1.384(6) . ?
C64 C65 1.385(6) . ?
C65 C66 1.386(6) . ?
