#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:15:42 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178499 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061097.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_4061097
loop_
_publ_author_name
'Frost, B.J.'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049501+
_journal_year                    2004
_chemical_formula_sum            'C17 H29 Cl N6 O2 P2 Ru'
_chemical_formula_weight         547.92
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.856(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.037(2)
_cell_length_b                   23.864(4)
_cell_length_c                   7.3899(11)
_cell_measurement_temperature    396(2)
_cell_volume                     2211.7(6)
_diffrn_ambient_temperature      396(2)
_exptl_crystal_density_diffrn    1.646
_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      'C c'
_cod_database_code               4061097
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'
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 0.89903(7) 0.285663(18) 0.48590(8) 0.01521(12) Uani 1 1 d . . .
Cl1 Cl 0.80511(14) 0.28478(8) 0.1507(2) 0.0255(4) Uani 1 1 d . . .
P2 P 1.00943(19) 0.34864(11) 0.4127(3) 0.0190(6) Uani 1 1 d . . .
P1 P 0.78216(18) 0.34787(10) 0.5464(3) 0.0151(5) Uani 1 1 d . . .
N3 N 0.7370(6) 0.4372(3) 0.7545(9) 0.0165(17) Uani 1 1 d . . .
N2 N 0.6070(6) 0.3600(3) 0.6914(9) 0.0217(17) Uani 1 1 d . . .
N1 N 0.6165(5) 0.4241(3) 0.4362(9) 0.0189(16) Uani 1 1 d . . .
N5 N 1.1580(6) 0.3604(3) 0.2076(9) 0.0255(17) Uani 1 1 d . . .
N4 N 1.2059(6) 0.4040(3) 0.5150(11) 0.035(2) Uani 1 1 d . . .
N6 N 1.0645(8) 0.4469(3) 0.2579(12) 0.035(2) Uani 1 1 d . . .
C4 C 0.6671(7) 0.4011(4) 0.8257(12) 0.021(2) Uani 1 1 d . . .
H4A H 0.6169 0.4245 0.8669 0.025 Uiso 1 1 calc R . .
H4B H 0.7097 0.3813 0.9351 0.025 Uiso 1 1 calc R . .
C3 C 0.6811(6) 0.3181(4) 0.6492(10) 0.0217(18) Uani 1 1 d . . .
H3A H 0.6399 0.2905 0.5629 0.026 Uiso 1 1 calc R . .
H3B H 0.7169 0.2987 0.7647 0.026 Uiso 1 1 calc R . .
C2 C 0.8254(7) 0.4052(4) 0.7221(10) 0.0195(19) Uani 1 1 d . . .
H2A H 0.8662 0.3891 0.8404 0.023 Uiso 1 1 calc R . .
H2B H 0.8720 0.4304 0.6788 0.023 Uiso 1 1 calc R . .
C1 C 0.6906(6) 0.3908(3) 0.3639(10) 0.0171(17) Uani 1 1 d . . .
H1A H 0.7323 0.4158 0.3084 0.020 Uiso 1 1 calc R . .
H1B H 0.6501 0.3664 0.2653 0.020 Uiso 1 1 calc R . .
C6 C 0.6763(7) 0.4643(4) 0.5788(12) 0.023(2) Uani 1 1 d . . .
H6A H 0.7253 0.4851 0.5263 0.027 Uiso 1 1 calc R . .
H6B H 0.6266 0.4908 0.6075 0.027 Uiso 1 1 calc R . .
C11 C 1.1532(8) 0.4541(4) 0.4303(15) 0.043(3) Uani 1 1 d . . .
H11A H 1.2060 0.4784 0.4006 0.051 Uiso 1 1 calc R . .
H11B H 1.1258 0.4734 0.5230 0.051 Uiso 1 1 calc R . .
C5 C 0.5492(7) 0.3885(4) 0.5204(11) 0.026(2) Uani 1 1 d . . .
H5A H 0.4942 0.4116 0.5481 0.031 Uiso 1 1 calc R . .
H5B H 0.5142 0.3606 0.4287 0.031 Uiso 1 1 calc R . .
C15 C 0.9196(8) 0.1931(3) 0.4889(16) 0.036(3) Uani 1 1 d . . .
H15A H 0.8984 0.1687 0.3783 0.043 Uiso 1 1 calc R . .
C14 C 0.8565(6) 0.2059(3) 0.6077(10) 0.0296(18) Uani 1 1 d . . .
H14A H 0.7845 0.1918 0.5980 0.036 Uiso 1 1 calc R . .
C10 C 1.2414(8) 0.3730(4) 0.3772(13) 0.036(2) Uani 1 1 d . . .
H10A H 1.2728 0.3381 0.4332 0.043 Uiso 1 1 calc R . .
H10B H 1.2968 0.3943 0.3434 0.043 Uiso 1 1 calc R . .
C8 C 1.0793(7) 0.3205(3) 0.2450(10) 0.025(2) Uani 1 1 d . . .
H8A H 1.1155 0.2861 0.2954 0.030 Uiso 1 1 calc R . .
H8B H 1.0271 0.3116 0.1274 0.030 Uiso 1 1 calc R . .
C7 C 1.1309(7) 0.3692(4) 0.5953(11) 0.033(2) Uani 1 1 d . . .
H7A H 1.1110 0.3906 0.6920 0.039 Uiso 1 1 calc R . .
H7B H 1.1678 0.3357 0.6536 0.039 Uiso 1 1 calc R . .
C13 C 1.0170(6) 0.2496(3) 0.7200(11) 0.038(2) Uani 1 1 d . . .
H13A H 1.0773 0.2693 0.8045 0.045 Uiso 1 1 calc R . .
C18 C 0.9179(6) 0.2414(3) 0.7488(10) 0.0289(19) Uani 1 1 d . . .
H18A H 0.8957 0.2556 0.8566 0.035 Uiso 1 1 calc R . .
C9 C 0.9734(8) 0.4168(4) 0.3009(12) 0.031(2) Uani 1 1 d . . .
H9A H 0.9176 0.4115 0.1849 0.038 Uiso 1 1 calc R . .
H9B H 0.9448 0.4401 0.3831 0.038 Uiso 1 1 calc R . .
C16 C 1.0190(6) 0.2185(3) 0.5553(12) 0.038(2) Uani 1 1 d . . .
H16A H 1.0803 0.2139 0.5038 0.045 Uiso 1 1 calc R . .
C12 C 1.1098(8) 0.4130(4) 0.1298(13) 0.027(2) Uani 1 1 d . . .
H12A H 1.0534 0.4050 0.0165 0.033 Uiso 1 1 calc R . .
H12B H 1.1632 0.4352 0.0937 0.033 Uiso 1 1 calc R . .
O2 O 1.3777(8) 0.4447(3) 0.8008(12) 0.056(3) Uani 1 1 d . . .
O1 O 0.4144(7) 0.4556(4) 0.1749(10) 0.055(3) Uani 1 1 d . . .
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 C13 2.156(7) . ?
Ru1 C18 2.165(6) . ?
Ru1 C16 2.200(7) . ?
Ru1 C15 2.225(7) . ?
Ru1 C14 2.240(7) . ?
Ru1 P2 2.247(3) . ?
Ru1 P1 2.258(3) . ?
Ru1 Cl1 2.4452(15) . ?
P2 C9 1.826(9) . ?
P2 C7 1.844(9) . ?
P2 C8 1.852(7) . ?
P1 C3 1.834(8) . ?
P1 C1 1.848(7) . ?
P1 C2 1.864(8) . ?
N3 C4 1.453(11) . ?
N3 C2 1.455(11) . ?
N3 C6 1.472(11) . ?
N2 C5 1.452(10) . ?
N2 C4 1.461(10) . ?
N2 C3 1.482(10) . ?
N1 C1 1.459(10) . ?
N1 C5 1.475(10) . ?
N1 C6 1.480(11) . ?
N5 C12 1.449(11) . ?
N5 C10 1.448(11) . ?
N5 C8 1.480(10) . ?
N4 C11 1.435(12) . ?
N4 C10 1.433(11) . ?
N4 C7 1.522(11) . ?
N6 C11 1.479(13) . ?
N6 C12 1.485(12) . ?
N6 C9 1.494(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C15 C14 1.392(12) . ?
C15 C16 1.393(13) . ?
C15 H15A 0.9800 . ?
C14 C18 1.411(11) . ?
C14 H14A 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 C18 1.379(10) . ?
C13 C16 1.432(12) . ?
C13 H13A 0.9800 . ?
C18 H18A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 H16A 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
