#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4060288.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_4060288
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum 'C16 H44 B8 Fe Si4'
_chemical_formula_weight  491.20
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_cell_length_a  10.932(2)
_cell_length_b  12.939(3)
_cell_length_c  22.815(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3227.2(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.011
_diffrn_ambient_temperature  220(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
Fe Fe 0.1055(4) 0.4641(3) 0.83269(17) 0.0337(12) Uani 1 1 d . . .
Si1 Si 0.2505(10) 0.6658(7) 0.9337(4) 0.065(3) Uani 1 1 d . . .
Si2 Si 0.3091(9) 0.4461(7) 0.7035(4) 0.058(3) Uani 1 1 d . . .
Si3 Si -0.2289(7) 0.4899(6) 0.8587(4) 0.054(3) Uani 1 1 d . . .
Si4 Si 0.2078(9) 0.2461(7) 0.9324(4) 0.059(3) Uani 1 1 d . . .
C1 C 0.209(2) 0.5989(18) 0.8632(10) 0.029(7) Uiso 1 1 d . . .
B2 B 0.297(3) 0.515(2) 0.8304(14) 0.049(10) Uiso 1 1 d . . .
H2 H 0.3828 0.4806 0.8458 0.058 Uiso 1 1 calc R . .
C3 C 0.235(2) 0.5072(17) 0.7668(9) 0.028(7) Uiso 1 1 d . . .
B4 B 0.103(3) 0.567(2) 0.7628(14) 0.048(10) Uiso 1 1 d . . .
H4 H 0.0416 0.5740 0.7248 0.057 Uiso 1 1 calc R . .
B5 B 0.097(3) 0.623(2) 0.8265(14) 0.027(9) Uiso 1 1 d . . .
H5 H 0.0244 0.6766 0.8405 0.032 Uiso 1 1 calc R . .
B6 B 0.234(3) 0.630(3) 0.7938(14) 0.045(10) Uiso 1 1 d . . .
H6 H 0.2818 0.6986 0.7768 0.054 Uiso 1 1 calc R . .
C11 C -0.074(2) 0.4234(18) 0.8528(10) 0.037(8) Uiso 1 1 d . . .
B12 B 0.009(3) 0.397(3) 0.9043(17) 0.053(12) Uiso 1 1 d . . .
H12 H -0.0032 0.4218 0.9500 0.064 Uiso 1 1 calc R . .
C13 C 0.107(3) 0.3231(19) 0.8832(10) 0.034(7) Uiso 1 1 d . . .
B14 B 0.100(4) 0.305(3) 0.8157(14) 0.050(11) Uiso 1 1 d . . .
H14 H 0.1591 0.2540 0.7898 0.059 Uiso 1 1 calc R . .
B15 B -0.030(3) 0.376(3) 0.7902(16) 0.052(11) Uiso 1 1 d . . .
H15 H -0.0718 0.3805 0.7465 0.063 Uiso 1 1 calc R . .
B16 B -0.036(3) 0.294(3) 0.8597(14) 0.050(11) Uiso 1 1 d . . .
H16 H -0.0938 0.2260 0.8684 0.060 Uiso 1 1 calc R . .
C21 C 0.130(3) 0.646(2) 0.9892(12) 0.079(11) Uiso 1 1 d . . .
H21A H 0.1511 0.6825 1.0244 0.119 Uiso 1 1 calc R . .
H21B H 0.1224 0.5736 0.9976 0.119 Uiso 1 1 calc R . .
H21C H 0.0534 0.6717 0.9745 0.119 Uiso 1 1 calc R . .
C22 C 0.393(4) 0.620(3) 0.9635(14) 0.115(15) Uiso 1 1 d . . .
H22A H 0.3828 0.5508 0.9779 0.173 Uiso 1 1 calc R . .
H22B H 0.4183 0.6643 0.9950 0.173 Uiso 1 1 calc R . .
H22C H 0.4546 0.6204 0.9334 0.173 Uiso 1 1 calc R . .
C23 C 0.252(4) 0.806(3) 0.9155(15) 0.113(15) Uiso 1 1 d . . .
H23A H 0.3036 0.8176 0.8821 0.170 Uiso 1 1 calc R . .
H23B H 0.2831 0.8444 0.9483 0.170 Uiso 1 1 calc R . .
H23C H 0.1704 0.8286 0.9068 0.170 Uiso 1 1 calc R . .
C24 C 0.424(3) 0.342(3) 0.7257(14) 0.102(13) Uiso 1 1 d . . .
H24A H 0.4929 0.3736 0.7443 0.153 Uiso 1 1 calc R . .
H24B H 0.4502 0.3051 0.6915 0.153 Uiso 1 1 calc R . .
H24C H 0.3854 0.2947 0.7525 0.153 Uiso 1 1 calc R . .
C25 C 0.387(3) 0.549(2) 0.6616(13) 0.104(11) Uiso 1 1 d . . .
H25A H 0.4506 0.5783 0.6852 0.156 Uiso 1 1 calc R . .
H25B H 0.3288 0.6012 0.6513 0.156 Uiso 1 1 calc R . .
H25C H 0.4216 0.5197 0.6267 0.156 Uiso 1 1 calc R . .
C26 C 0.196(3) 0.381(2) 0.6563(13) 0.087(11) Uiso 1 1 d . . .
H26A H 0.2368 0.3359 0.6296 0.131 Uiso 1 1 calc R . .
H26B H 0.1506 0.4323 0.6346 0.131 Uiso 1 1 calc R . .
H26C H 0.1401 0.3422 0.6802 0.131 Uiso 1 1 calc R . .
C27 C -0.220(3) 0.586(2) 0.9195(12) 0.082(12) Uiso 1 1 d . . .
H27A H -0.3000 0.6123 0.9277 0.122 Uiso 1 1 calc R . .
H27B H -0.1670 0.6416 0.9082 0.122 Uiso 1 1 calc R . .
H27C H -0.1877 0.5529 0.9539 0.122 Uiso 1 1 calc R . .
C29 C -0.264(3) 0.557(3) 0.7878(13) 0.110(14) Uiso 1 1 d . . .
H29A H -0.2000 0.6056 0.7793 0.165 Uiso 1 1 calc R . .
H29B H -0.3405 0.5919 0.7908 0.165 Uiso 1 1 calc R . .
H29C H -0.2677 0.5064 0.7569 0.165 Uiso 1 1 calc R . .
C28 C -0.347(3) 0.386(2) 0.8750(13) 0.077(12) Uiso 1 1 d . . .
H28A H -0.3599 0.3819 0.9165 0.116 Uiso 1 1 calc R . .
H28B H -0.3173 0.3204 0.8610 0.116 Uiso 1 1 calc R . .
H28C H -0.4222 0.4026 0.8558 0.116 Uiso 1 1 calc R . .
C30 C 0.360(3) 0.215(3) 0.8971(16) 0.128(17) Uiso 1 1 d . . .
H30A H 0.4100 0.1776 0.9242 0.192 Uiso 1 1 calc R . .
H30B H 0.4004 0.2787 0.8866 0.192 Uiso 1 1 calc R . .
H30C H 0.3468 0.1746 0.8625 0.192 Uiso 1 1 calc R . .
C31 C 0.243(3) 0.323(2) 0.9999(14) 0.096(13) Uiso 1 1 d . . .
H31A H 0.2921 0.2826 1.0260 0.145 Uiso 1 1 calc R . .
H31B H 0.1675 0.3413 1.0192 0.145 Uiso 1 1 calc R . .
H31C H 0.2858 0.3848 0.9892 0.145 Uiso 1 1 calc R . .
C32 C 0.130(4) 0.123(3) 0.9479(16) 0.138(17) Uiso 1 1 d . . .
H32A H 0.1293 0.0809 0.9132 0.206 Uiso 1 1 calc R . .
H32B H 0.0475 0.1361 0.9601 0.206 Uiso 1 1 calc R . .
H32C H 0.1727 0.0869 0.9786 0.206 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
Fe 0.034(2) 0.035(2) 0.032(2) 0.000(3) 0.001(2) 0.002(3)
Si1 0.075(8) 0.063(7) 0.056(7) -0.029(6) -0.007(6) -0.016(6)
Si2 0.069(7) 0.054(7) 0.050(5) 0.004(6) 0.018(5) -0.018(6)
Si3 0.032(5) 0.052(7) 0.077(6) 0.012(5) 0.006(5) 0.000(5)
Si4 0.048(6) 0.057(7) 0.071(7) 0.011(6) 0.000(6) 0.022(6)
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
Fe Cnt1 1.642 . y
Fe C1 2.19(2) . y
Fe B2 2.19(3) . y
Fe C3 2.14(2) . y
Fe B4 2.08(3) . y
Fe B5 2.06(3) . y
Fe Cnt2 1.618 . y
Fe C11 2.09(3) . y
Fe B12 2.13(4) . y
Fe C13 2.16(2) . y
Fe B14 2.09(3) . y
Fe B15 2.10(4) . y
Si1 C22 1.80(4) . ?
Si1 C21 1.85(3) . ?
Si1 C23 1.86(3) . ?
Si1 C1 1.88(3) . ?
Si2 C3 1.84(2) . ?
Si2 C25 1.84(3) . ?
Si2 C26 1.84(3) . ?
Si2 C24 1.91(3) . ?
Si3 C27 1.86(3) . ?
Si3 C29 1.87(3) . ?
Si3 C28 1.90(3) . ?
Si3 C11 1.90(3) . ?
Si4 C32 1.84(4) . ?
Si4 C13 1.86(3) . ?
Si4 C31 1.87(3) . ?
Si4 C30 1.89(4) . ?
C1 B5 1.52(4) . ?
C1 B2 1.63(4) . ?
C1 B6 1.66(4) . ?
B2 C3 1.60(4) . ?
B2 B6 1.84(5) . ?
C3 B4 1.64(4) . ?
C3 B6 1.71(4) . ?
B4 B5 1.62(4) . ?
B4 B6 1.79(5) . ?
B5 B6 1.68(5) . ?
C11 B12 1.53(4) . ?
C11 B15 1.63(4) . ?
C11 B16 1.73(4) . ?
B12 C13 1.51(4) . ?
B12 B16 1.75(5) . ?
C13 B14 1.56(4) . ?
C13 B16 1.70(4) . ?
B14 B15 1.78(5) . ?
B14 B16 1.80(5) . ?
B15 B16 1.91(5) . ?
_cod_database_code 4060288