#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051241.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_7051241
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C18 H43 Cl N2 P2 Ru'
_chemical_formula_weight  486.00
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  7.9985(10)
_cell_length_b  8.9047(11)
_cell_length_c  16.614(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.180(10)
_cell_angle_gamma  90.00
_cell_volume  1182.5(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.365
_diffrn_ambient_temperature  100
_refine_ls_R_factor_obs  0.0346
_refine_ls_wR_factor_obs  0.0675
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.0000 0.0000 0.0000 0.01707(14) Uani 1 d S .
Cl2 Cl 0.0234(12) -0.1994(5) 0.0966(3) 0.0471(14) Uani 0.50 d P 1
P3 P 0.12429(12) 0.16589(11) 0.09669(6) 0.0171(2) Uani 1 d . .
C4 C 0.2693(5) 0.0716(5) 0.1709(3) 0.0264(9) Uani 1 d . .
H4 H 0.2085(45) 0.0100(46) 0.1923(21) 0.015(9) Uiso 1 d . .
C5 C 0.3435(7) 0.1661(6) 0.2386(3) 0.0369(11) Uani 1 d . .
H5A H 0.2627(52) 0.2171(47) 0.2664(24) 0.025(12) Uiso 1 d . .
H5B H 0.3980(45) 0.0995(44) 0.2816(23) 0.019(10) Uiso 1 d . .
H5C H 0.4114(58) 0.2368(57) 0.2226(27) 0.042(14) Uiso 1 d . .
C6 C 0.4047(6) -0.0168(8) 0.1287(3) 0.0479(14) Uani 1 d . .
H6A H 0.4918(68) 0.0502(62) 0.1113(30) 0.061(18) Uiso 1 d . .
H6B H 0.3629(62) -0.0733(57) 0.0821(32) 0.056(16) Uiso 1 d . .
H6C H 0.4688(54) -0.0819(50) 0.1678(26) 0.036(12) Uiso 1 d . .
C7 C 0.2312(5) 0.3282(5) 0.0512(2) 0.0252(9) Uani 1 d . .
H7 H 0.1485(45) 0.3662(42) 0.0177(21) 0.015(10) Uiso 1 d . .
C8 C 0.3680(7) 0.2814(7) -0.0050(3) 0.0377(12) Uani 1 d . .
H8A H 0.4519(58) 0.2530(53) 0.0284(27) 0.036(14) Uiso 1 d . .
H8B H 0.3482(58) 0.2003(60) -0.0380(30) 0.053(16) Uiso 1 d . .
H8C H 0.3933(61) 0.3610(63) -0.0384(30) 0.055(16) Uiso 1 d . .
C9 C 0.2921(7) 0.4529(5) 0.1069(3) 0.0358(12) Uani 1 d . .
H9A H 0.3956(58) 0.4190(52) 0.1353(27) 0.041(13) Uiso 1 d . .
H9B H 0.3267(61) 0.5410(57) 0.0780(29) 0.052(15) Uiso 1 d . .
H9C H 0.2064(64) 0.4798(61) 0.1463(31) 0.066(16) Uiso 1 d . .
C10 C -0.0325(5) 0.2557(4) 0.1607(2) 0.0200(9) Uani 1 d . .
H10 H 0.0179(42) 0.3095(39) 0.1961(21) 0.010 Uiso 1 d . .
C11 C -0.1345(6) 0.1373(6) 0.2035(3) 0.0295(10) Uani 1 d . .
H11A H -0.1972(59) 0.0765(55) 0.1705(28) 0.045(14) Uiso 1 d . .
H11B H -0.2137(48) 0.1895(46) 0.2362(24) 0.024(11) Uiso 1 d . .
H11C H -0.0638(61) 0.0811(60) 0.2342(29) 0.056(16) Uiso 1 d . .
C12 C -0.1483(6) 0.3599(6) 0.1120(3) 0.0303(10) Uani 1 d . .
H12A H -0.1956(49) 0.3092(47) 0.0726(25) 0.023(11) Uiso 1 d . .
H12B H -0.2396(49) 0.3928(43) 0.1424(22) 0.019(10) Uiso 1 d . .
H12C H -0.0858(54) 0.4409(51) 0.0924(25) 0.035(13) Uiso 1 d . .
N13 N 0.0039(21) 0.1475(15) -0.0778(10) 0.041(4) Uani 0.50 d P 2
N14 N -0.0017(28) 0.2411(20) -0.1207(11) 0.052(5) Uani 0.50 d P 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0183(2) 0.0162(2) 0.0167(2) -0.0010(2) -0.00100(14) -0.0016(2)
Cl2 0.079(4) 0.020(4) 0.041(3) 0.003(3) -0.028(3) -0.013(3)
P3 0.0152(5) 0.0182(5) 0.0181(5) -0.0022(4) 0.0009(4) -0.0011(4)
C4 0.022(2) 0.026(2) 0.030(2) 0.001(2) -0.004(2) 0.001(2)
C5 0.037(3) 0.037(3) 0.035(3) 0.000(2) -0.014(2) -0.001(3)
C6 0.033(3) 0.062(4) 0.048(3) -0.007(3) -0.009(2) 0.026(3)
C7 0.025(2) 0.025(2) 0.026(2) 0.002(2) 0.002(2) -0.006(2)
C8 0.031(3) 0.044(3) 0.039(3) -0.004(3) 0.016(2) -0.008(2)
C9 0.045(3) 0.031(3) 0.032(3) -0.001(2) 0.007(2) -0.017(2)
C10 0.020(2) 0.021(2) 0.019(2) -0.008(2) 0.002(2) -0.002(2)
C11 0.023(3) 0.036(3) 0.030(2) 0.000(2) 0.012(2) -0.002(2)
C12 0.022(2) 0.034(3) 0.035(3) -0.001(2) 0.001(2) 0.009(2)
N13 0.036(6) 0.021(9) 0.065(12) -0.026(7) -0.027(6) 0.010(6)
N14 0.076(9) 0.029(10) 0.050(11) 0.012(6) -0.020(8) -0.027(7)
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 Cl2 2.396(4) . ?
Ru1 P3 2.3727(10) . ?
Ru1 P3 2.3727(10) 3 ?
Ru1 N13 1.84(2) . ?
P3 C4 1.860(4) . ?
P3 C7 1.855(4) . ?
P3 C10 1.856(4) . ?
C4 C5 1.508(6) . ?
C4 C6 1.530(6) . ?
C7 C8 1.523(6) . ?
C7 C9 1.515(6) . ?
C10 C11 1.527(6) . ?
C10 C12 1.522(6) . ?
N13 N14 1.10(2) . ?
C4 H4 0.82(4) . ?
C5 H5A 0.93(4) . ?
C5 H5B 1.01(4) . ?
C5 H5C 0.88(5) . ?
C6 H6A 0.97(5) . ?
C6 H6B 0.97(5) . ?
C6 H6C 1.00(5) . ?
C7 H7 0.91(4) . ?
C8 H8A 0.89(5) . ?
C8 H8B 0.92(5) . ?
C8 H8C 0.93(6) . ?
C9 H9A 0.98(5) . ?
C9 H9B 0.97(5) . ?
C9 H9C 1.00(5) . ?
C10 H10 0.85(3) . ?
C11 H11A 0.91(5) . ?
C11 H11B 0.97(4) . ?
C11 H11C 0.90(5) . ?
C12 H12A 0.87(4) . ?
C12 H12B 0.95(4) . ?
C12 H12C 0.94(5) . ?