#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300803.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_4300803
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_moiety  'C17 H35 B8 N Ru'
_chemical_formula_sum  'C17 H35 B8 N Ru'
_chemical_formula_weight  441.01
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.886(3)
_cell_length_b  11.096(3)
_cell_length_c  16.474(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.044(5)
_cell_angle_gamma  90.00
_cell_volume  2172.6(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.348
_diffrn_ambient_temperature  120(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 0.74979(5) 0.85355(2) 0.101933(14) 0.02492(8) Uani 1 1 d . . .
N1 N 0.8107(3) 0.4735(4) -0.0911(2) 0.0447(10) Uani 1 1 d . . .
H1N H 0.8556 0.4094 -0.0707 0.09(2) Uiso 1 1 d R . .
C2 C 0.6391(4) 0.7368(5) 0.0319(3) 0.0409(11) Uani 1 1 d . . .
H2 H 0.550(4) 0.756(4) 0.034(3) 0.048(14) Uiso 1 1 d . . .
B3 B 0.7347(6) 0.8232(4) -0.0276(3) 0.0340(14) Uani 1 1 d . . .
H3 H 0.717(4) 0.894(4) -0.055(3) 0.062(17) Uiso 1 1 d . . .
C4 C 0.8661(4) 0.7967(5) 0.0099(3) 0.0425(11) Uani 1 1 d . . .
H4 H 0.941(4) 0.855(3) -0.005(3) 0.032(11) Uiso 1 1 d . . .
B5 B 0.8561(4) 0.6973(4) 0.0912(3) 0.0286(9) Uani 1 1 d . . .
H5 H 0.908(3) 0.689(3) 0.129(2) 0.022(10) Uiso 1 1 d . . .
B6 B 0.7148(4) 0.6626(4) 0.1053(3) 0.0303(10) Uani 1 1 d . . .
H6 H 0.692(4) 0.641(4) 0.158(3) 0.035(12) Uiso 1 1 d . . .
B7 B 0.6687(4) 0.5847(5) 0.0207(3) 0.0311(10) Uani 1 1 d . . .
H7 H 0.619(3) 0.517(3) 0.025(2) 0.015(9) Uiso 1 1 d . . .
B8 B 0.6815(5) 0.6834(6) -0.0645(4) 0.0361(15) Uani 1 1 d . . .
H8 H 0.625(3) 0.665(3) -0.115(2) 0.017(9) Uiso 1 1 d . . .
B9 B 0.8234(6) 0.7195(6) -0.0767(4) 0.0367(15) Uani 1 1 d . . .
H9 H 0.843(3) 0.727(3) -0.132(3) 0.020(10) Uiso 1 1 d . . .
B10 B 0.8999(4) 0.6452(4) -0.0029(3) 0.0309(9) Uani 1 1 d . . .
H10 H 0.992(3) 0.613(3) -0.020(3) 0.027(11) Uiso 1 1 d . . .
B11 B 0.8036(5) 0.5615(5) 0.0572(3) 0.0331(11) Uani 1 1 d . . .
H11 H 0.844(4) 0.479(4) 0.076(3) 0.046(13) Uiso 1 1 d . . .
C12 C 0.7838(3) 0.5801(4) -0.0454(2) 0.0311(9) Uani 1 1 d . . .
C13 C 0.7501(7) 0.4254(3) -0.1607(2) 0.0363(7) Uani 1 1 d . . .
C14 C 0.7489(7) 0.5127(3) -0.2331(2) 0.0421(8) Uani 1 1 d . . .
H14A H 0.8240 0.5405 -0.2435 0.063 Uiso 1 1 calc R . .
H14B H 0.7014 0.5803 -0.2208 0.063 Uiso 1 1 calc R . .
H14C H 0.7205 0.4719 -0.2802 0.063 Uiso 1 1 calc R . .
C15 C 0.8110(6) 0.3147(5) -0.1863(3) 0.077(2) Uani 1 1 d . . .
H15A H 0.8884 0.3340 -0.1967 0.116 Uiso 1 1 calc R . .
H15B H 0.7772 0.2832 -0.2348 0.116 Uiso 1 1 calc R . .
H15C H 0.8068 0.2554 -0.1440 0.116 Uiso 1 1 calc R . .
C16 C 0.6279(5) 0.3899(5) -0.1391(3) 0.0559(14) Uani 1 1 d . . .
H16A H 0.6285 0.3339 -0.0947 0.084 Uiso 1 1 calc R . .
H16B H 0.5929 0.3530 -0.1854 0.084 Uiso 1 1 calc R . .
H16C H 0.5865 0.4606 -0.1239 0.084 Uiso 1 1 calc R . .
C17 C 0.8418(5) 0.9980(5) 0.1629(3) 0.0376(14) Uani 1 1 d . . .
C18 C 0.7899(4) 0.9219(4) 0.2224(3) 0.0333(12) Uani 1 1 d . . .
C19 C 0.6709(4) 0.9260(5) 0.2119(3) 0.0350(12) Uani 1 1 d . . .
C20 C 0.6478(5) 1.0047(5) 0.1468(3) 0.0376(13) Uani 1 1 d . . .
C21 C 0.7511(6) 1.0496(3) 0.1149(2) 0.0355(7) Uani 1 1 d . . .
C22 C 0.9654(5) 1.0233(5) 0.1545(4) 0.0521(15) Uani 1 1 d . . .
H22A H 0.9850 1.0918 0.1872 0.078 Uiso 1 1 calc R . .
H22B H 0.9826 1.0399 0.0987 0.078 Uiso 1 1 calc R . .
H22C H 1.0075 0.9544 0.1722 0.078 Uiso 1 1 calc R . .
C23 C 0.8507(4) 0.8519(4) 0.2859(3) 0.0399(10) Uani 1 1 d . . .
H23A H 0.8528 0.8976 0.3354 0.060 Uiso 1 1 calc R . .
H23B H 0.9261 0.8360 0.2680 0.060 Uiso 1 1 calc R . .
H23C H 0.8123 0.7771 0.2952 0.060 Uiso 1 1 calc R . .
C24 C 0.5811(4) 0.8613(4) 0.2623(3) 0.0392(10) Uani 1 1 d . . .
H24A H 0.5511 0.9158 0.3020 0.059 Uiso 1 1 calc R . .
H24B H 0.6142 0.7932 0.2891 0.059 Uiso 1 1 calc R . .
H24C H 0.5217 0.8343 0.2272 0.059 Uiso 1 1 calc R . .
C25 C 0.5332(5) 1.0406(5) 0.1159(4) 0.0513(14) Uani 1 1 d . . .
H25A H 0.5027 1.1027 0.1500 0.077 Uiso 1 1 calc R . .
H25B H 0.4842 0.9718 0.1167 0.077 Uiso 1 1 calc R . .
H25C H 0.5397 1.0702 0.0613 0.077 Uiso 1 1 calc R . .
C26 C 0.7706(6) 1.1375(4) 0.0462(3) 0.0495(17) Uani 1 1 d . . .
H26A H 0.7748 1.2179 0.0675 0.074 Uiso 1 1 calc R . .
H26B H 0.7095 1.1323 0.0082 0.074 Uiso 1 1 calc R . .
H26C H 0.8398 1.1181 0.0192 0.074 Uiso 1 1 calc R . .
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 0.02714(13) 0.02336(12) 0.02426(11) -0.00017(11) -0.0008(5) 0.0009(2)
N1 0.042(2) 0.045(2) 0.047(2) -0.0173(19) -0.0127(19) 0.0149(18)
C2 0.036(3) 0.050(3) 0.037(3) -0.004(2) 0.001(2) 0.000(2)
B3 0.044(4) 0.034(2) 0.0249(16) 0.0035(15) -0.002(2) 0.010(3)
C4 0.044(3) 0.044(3) 0.039(3) 0.004(2) 0.002(2) -0.001(2)
B5 0.030(2) 0.030(2) 0.025(2) 0.0002(19) -0.004(2) 0.0034(19)
B6 0.040(3) 0.022(2) 0.0282(19) -0.0003(19) -0.0017(19) -0.0023(16)
B7 0.029(3) 0.028(3) 0.036(3) -0.009(2) -0.002(2) 0.001(2)
B8 0.027(3) 0.049(4) 0.032(3) -0.009(3) -0.002(2) 0.002(2)
B9 0.035(3) 0.045(4) 0.030(3) -0.007(2) 0.000(2) 0.000(3)
B10 0.031(2) 0.029(2) 0.032(2) -0.005(2) -0.0034(19) 0.006(2)
B11 0.034(3) 0.025(2) 0.040(3) -0.003(2) 0.001(2) 0.004(2)
C12 0.034(2) 0.028(2) 0.0314(18) -0.0047(16) -0.0046(15) 0.0050(15)
C13 0.0394(19) 0.0351(17) 0.0345(16) -0.0032(15) -0.007(4) 0.003(4)
C14 0.045(2) 0.050(2) 0.0318(16) -0.0035(16) -0.005(4) 0.001(4)
C15 0.126(6) 0.059(3) 0.047(3) -0.029(3) -0.004(3) -0.014(3)
C16 0.063(4) 0.059(3) 0.046(3) -0.005(3) -0.007(3) -0.020(3)
C17 0.035(3) 0.031(3) 0.046(3) -0.007(2) -0.007(2) -0.003(2)
C18 0.049(3) 0.023(2) 0.027(2) -0.0064(17) -0.0034(19) 0.0009(18)
C19 0.046(3) 0.032(3) 0.027(2) -0.0048(19) 0.001(2) -0.002(2)
C20 0.049(4) 0.027(3) 0.037(3) -0.008(2) 0.001(2) 0.006(2)
C21 0.0460(19) 0.0243(15) 0.0361(18) -0.0019(13) 0.007(4) 0.003(3)
C22 0.045(3) 0.040(3) 0.072(4) -0.008(3) 0.004(3) -0.012(2)
C23 0.050(3) 0.039(2) 0.031(2) -0.006(2) -0.012(2) 0.001(2)
C24 0.040(2) 0.042(3) 0.036(2) -0.006(2) 0.006(2) -0.003(2)
C25 0.046(3) 0.051(3) 0.057(3) -0.010(3) -0.003(3) 0.022(2)
C26 0.080(5) 0.0283(19) 0.0398(19) 0.0035(17) 0.000(3) 0.001(3)
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 C4 2.147(5) . ?
Ru1 B5 2.153(5) . ?
Ru1 B6 2.160(4) . ?
Ru1 B3 2.168(4) . ?
Ru1 C18 2.177(5) . ?
Ru1 C2 2.177(5) . ?
Ru1 C17 2.184(5) . ?
Ru1 C21 2.186(3) . ?
Ru1 C19 2.193(5) . ?
Ru1 C20 2.197(6) . ?
N1 C12 1.439(5) . ?
N1 C13 1.455(6) . ?
C2 B6 1.718(7) . ?
C2 B7 1.734(7) . ?
C2 B8 1.769(8) . ?
C2 B3 1.781(8) . ?
B3 C4 1.705(8) . ?
B3 B9 1.757(9) . ?
B3 B8 1.782(8) . ?
C4 B9 1.740(8) . ?
C4 B5 1.739(7) . ?
C4 B10 1.741(7) . ?
B5 B11 1.724(7) . ?
B5 B10 1.735(6) . ?
B5 B6 1.739(7) . ?
B6 B7 1.729(7) . ?
B6 B11 1.733(7) . ?
B7 B11 1.731(7) . ?
B7 C12 1.749(7) . ?
B7 B8 1.787(9) . ?
B8 C12 1.700(7) . ?
B8 B9 1.745(7) . ?
B9 C12 1.697(8) . ?
B9 B10 1.727(8) . ?
B10 C12 1.707(6) . ?
B10 B11 1.776(8) . ?
B11 C12 1.719(7) . ?
C13 C15 1.488(8) . ?
C13 C14 1.537(5) . ?
C13 C16 1.546(9) . ?
C17 C18 1.434(8) . ?
C17 C21 1.453(8) . ?
C17 C22 1.502(8) . ?
C18 C19 1.426(7) . ?
C18 C23 1.489(6) . ?
C19 C20 1.411(7) . ?
C19 C24 1.531(7) . ?
C20 C21 1.426(8) . ?
C20 C25 1.507(8) . ?
C21 C26 1.512(5) . ?