#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062845.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_4062845
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049716j
_journal_year                    2004
_chemical_formula_sum            'C23 H44 Cl N3 P2 Ru'
_chemical_formula_weight         561.07
_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                105.9080(19)
_cell_angle_beta                 93.9650(17)
_cell_angle_gamma                98.136(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7040(3)
_cell_length_b                   10.6320(3)
_cell_length_c                   15.5630(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1362.28(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.368
_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               4062845
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
Ru1 Ru 0.11130(3) 0.34345(2) 0.752369(15) 0.01083(8) Uani 1 1 d . . .
H1 H 0.250(4) 0.346(3) 0.825(2) 0.010(8) Uiso 1 1 d . . .
Cl1 Cl -0.11201(8) 0.32609(7) 0.62878(5) 0.01710(16) Uani 1 1 d . . .
P1 P -0.01070(8) 0.15644(7) 0.78762(5) 0.01077(15) Uani 1 1 d . . .
P2 P 0.30697(9) 0.48676(7) 0.71375(5) 0.01360(16) Uani 1 1 d . . .
N2 N 0.0314(3) 0.4771(3) 0.83987(18) 0.0195(6) Uani 1 1 d . . .
N3 N -0.0149(4) 0.5547(3) 0.8894(2) 0.0352(8) Uani 1 1 d . . .
N1 N 0.1954(3) 0.1986(2) 0.65618(16) 0.0114(5) Uani 1 1 d . . .
C2 C 0.1146(3) 0.0727(3) 0.6273(2) 0.0142(6) Uani 1 1 d . . .
C3 C 0.1592(4) -0.0236(3) 0.5582(2) 0.0167(6) Uani 1 1 d . . .
H3 H 0.1028 -0.1093 0.5400 0.020 Uiso 1 1 calc R . .
C4 C 0.2885(4) 0.0088(3) 0.5164(2) 0.0193(7) Uani 1 1 d . . .
H4 H 0.3180 -0.0538 0.4686 0.023 Uiso 1 1 calc R . .
C5 C 0.3730(4) 0.1367(3) 0.5472(2) 0.0179(6) Uani 1 1 d . . .
H5 H 0.4606 0.1602 0.5204 0.022 Uiso 1 1 calc R . .
C6 C 0.3265(3) 0.2291(3) 0.6179(2) 0.0144(6) Uani 1 1 d . . .
C7 C -0.0249(3) 0.0399(3) 0.67382(19) 0.0148(6) Uani 1 1 d . . .
H7A H -0.0313 -0.0500 0.6782 0.018 Uiso 1 1 calc R . .
H7B H -0.1194 0.0445 0.6387 0.018 Uiso 1 1 calc R . .
C8 C 0.1156(3) 0.0859(3) 0.8603(2) 0.0151(6) Uani 1 1 d . . .
C9 C 0.2658(4) 0.0613(3) 0.8151(2) 0.0195(6) Uani 1 1 d . . .
H9A H 0.3372 0.0354 0.8543 0.029 Uiso 1 1 calc R . .
H9B H 0.3139 0.1413 0.8037 0.029 Uiso 1 1 calc R . .
H9C H 0.2397 -0.0079 0.7594 0.029 Uiso 1 1 calc R . .
C10 C 0.0395(4) -0.0465(3) 0.8724(2) 0.0205(7) Uani 1 1 d . . .
H10A H 0.1152 -0.0817 0.9028 0.031 Uiso 1 1 calc R . .
H10B H 0.0022 -0.1081 0.8145 0.031 Uiso 1 1 calc R . .
H10C H -0.0464 -0.0326 0.9074 0.031 Uiso 1 1 calc R . .
C11 C 0.1668(4) 0.1885(3) 0.9527(2) 0.0219(7) Uani 1 1 d . . .
H11A H 0.0769 0.2037 0.9840 0.033 Uiso 1 1 calc R . .
H11B H 0.2166 0.2703 0.9445 0.033 Uiso 1 1 calc R . .
H11C H 0.2388 0.1556 0.9871 0.033 Uiso 1 1 calc R . .
C12 C -0.2180(3) 0.1346(3) 0.8180(2) 0.0168(6) Uani 1 1 d . . .
C13 C -0.2208(4) 0.1887(4) 0.9200(2) 0.0267(8) Uani 1 1 d . . .
H13A H -0.1624 0.2771 0.9410 0.040 Uiso 1 1 calc R . .
H13B H -0.1747 0.1327 0.9498 0.040 Uiso 1 1 calc R . .
H13C H -0.3268 0.1900 0.9331 0.040 Uiso 1 1 calc R . .
C14 C -0.3048(4) -0.0102(3) 0.7840(3) 0.0269(8) Uani 1 1 d . . .
H14A H -0.4089 -0.0142 0.8010 0.040 Uiso 1 1 calc R . .
H14B H -0.2501 -0.0655 0.8102 0.040 Uiso 1 1 calc R . .
H14C H -0.3094 -0.0408 0.7197 0.040 Uiso 1 1 calc R . .
C15 C -0.3099(4) 0.2171(3) 0.7733(2) 0.0230(7) Uani 1 1 d . . .
H15A H -0.4161 0.2066 0.7869 0.034 Uiso 1 1 calc R . .
H15B H -0.3082 0.1874 0.7093 0.034 Uiso 1 1 calc R . .
H15C H -0.2632 0.3089 0.7956 0.034 Uiso 1 1 calc R . .
C16 C 0.4251(3) 0.3629(3) 0.6595(2) 0.0176(6) Uani 1 1 d . . .
H16A H 0.4768 0.3920 0.6133 0.021 Uiso 1 1 calc R . .
H16B H 0.5050 0.3561 0.7038 0.021 Uiso 1 1 calc R . .
C17 C 0.4544(4) 0.6045(3) 0.8076(2) 0.0209(7) Uani 1 1 d . . .
C18 C 0.3908(4) 0.7338(3) 0.8443(2) 0.0268(8) Uani 1 1 d . . .
H18A H 0.2884 0.7139 0.8616 0.040 Uiso 1 1 calc R . .
H18B H 0.3850 0.7786 0.7987 0.040 Uiso 1 1 calc R . .
H18C H 0.4591 0.7898 0.8958 0.040 Uiso 1 1 calc R . .
C19 C 0.6177(4) 0.6327(3) 0.7772(3) 0.0272(8) Uani 1 1 d . . .
H19A H 0.6103 0.6732 0.7293 0.041 Uiso 1 1 calc R . .
H19B H 0.6569 0.5509 0.7564 0.041 Uiso 1 1 calc R . .
H19C H 0.6875 0.6915 0.8269 0.041 Uiso 1 1 calc R . .
C20 C 0.4739(4) 0.5426(3) 0.8855(2) 0.0281(8) Uani 1 1 d . . .
H20A H 0.5540 0.5986 0.9307 0.042 Uiso 1 1 calc R . .
H20B H 0.5028 0.4566 0.8632 0.042 Uiso 1 1 calc R . .
H20C H 0.3771 0.5339 0.9111 0.042 Uiso 1 1 calc R . .
C21 C 0.2603(4) 0.5709(3) 0.6251(2) 0.0187(6) Uani 1 1 d . . .
C22 C 0.1241(4) 0.6463(3) 0.6524(2) 0.0227(7) Uani 1 1 d . . .
H22A H 0.1585 0.7183 0.7060 0.034 Uiso 1 1 calc R . .
H22B H 0.0390 0.5869 0.6634 0.034 Uiso 1 1 calc R . .
H22C H 0.0900 0.6807 0.6047 0.034 Uiso 1 1 calc R . .
C23 C 0.2047(4) 0.4592(3) 0.5369(2) 0.0219(7) Uani 1 1 d . . .
H23A H 0.1254 0.3946 0.5477 0.033 Uiso 1 1 calc R . .
H23B H 0.2914 0.4177 0.5159 0.033 Uiso 1 1 calc R . .
H23C H 0.1626 0.4960 0.4924 0.033 Uiso 1 1 calc R . .
C24 C 0.3952(4) 0.6660(3) 0.6047(2) 0.0269(8) Uani 1 1 d . . .
H24A H 0.3608 0.6940 0.5541 0.040 Uiso 1 1 calc R . .
H24B H 0.4825 0.6209 0.5913 0.040 Uiso 1 1 calc R . .
H24C H 0.4261 0.7421 0.6562 0.040 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 N2 1.925(3) . ?
Ru1 N1 2.087(2) . ?
Ru1 P1 2.3373(8) . ?
Ru1 P2 2.3436(8) . ?
Ru1 Cl1 2.5880(7) . ?
Ru1 H1 1.59(3) . ?
P1 C7 1.847(3) . ?
P1 C8 1.891(3) . ?
P1 C12 1.895(3) . ?
P2 C16 1.843(3) . ?
P2 C21 1.890(3) . ?
P2 C17 1.905(3) . ?
N2 N3 1.107(4) . ?
N1 C2 1.360(4) . ?
N1 C6 1.363(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.504(4) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 C16 1.500(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.534(4) . ?
C8 C11 1.540(4) . ?
C8 C9 1.548(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.534(4) . ?
C12 C13 1.536(4) . ?
C12 C14 1.546(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.534(5) . ?
C17 C20 1.540(5) . ?
C17 C19 1.544(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.542(4) . ?
C21 C22 1.543(4) . ?
C21 C24 1.547(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
