#------------------------------------------------------------------------------
#$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060287.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_4060287
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum 'C22 H60 B8 Fe2 N2 Si4'
_chemical_formula_weight  663.26
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_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  12.574(1)
_cell_length_b  16.472(1)
_cell_length_c  18.363(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.06(1)
_cell_angle_gamma  90.00
_cell_volume  3800.9(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  228(2)
_exptl_crystal_density_diffrn  1.159
_diffrn_ambient_temperature  228(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
Fe1 Fe 0.73819(4) 0.94669(3) 0.19113(3) 0.02561(16) Uani 1 1 d . . .
Fe2 Fe 0.73834(4) 1.01867(3) 0.06237(3) 0.02873(17) Uani 1 1 d . . .
Si1 Si 0.82445(10) 0.73621(8) 0.15495(6) 0.0458(3) Uani 1 1 d . . .
Si2 Si 0.93747(10) 0.84823(9) 0.33074(7) 0.0534(4) Uani 1 1 d . . .
Si3 Si 0.67281(10) 1.09418(8) 0.32953(6) 0.0429(3) Uani 1 1 d . . .
Si4 Si 0.53339(10) 0.87922(8) 0.33203(7) 0.0465(3) Uani 1 1 d . . .
C1 C 0.8377(3) 0.8472(2) 0.1787(2) 0.0333(9) Uani 1 1 d . . .
C2 C 0.8742(3) 0.8929(2) 0.2452(2) 0.0343(10) Uani 1 1 d . . .
B3 B 0.8930(3) 0.9853(3) 0.2282(3) 0.0385(12) Uani 1 1 d . . .
H3 H 0.9193 1.0326 0.2672 0.046 Uiso 1 1 calc R . .
B4 B 0.8773(3) 0.9943(3) 0.1384(2) 0.0320(11) Uani 1 1 d . . .
H4 H 0.8964 1.0524 0.1059 0.038 Uiso 1 1 d . . .
B5 B 0.8373(3) 0.9021(3) 0.1086(2) 0.0323(11) Uani 1 1 d . . .
H5 H 0.8288 0.8761 0.0513 0.039 Uiso 1 1 d . . .
B6 B 0.9490(4) 0.9101(3) 0.1697(2) 0.0399(12) Uani 1 1 d . . .
H6 H 1.0328 0.8963 0.1597 0.048 Uiso 1 1 calc R . .
C11 C 0.6462(3) 1.0196(2) 0.25416(19) 0.0283(9) Uani 1 1 d . . .
C12 C 0.6020(3) 0.9356(2) 0.25715(19) 0.0291(9) Uani 1 1 d . . .
B13 B 0.5763(3) 0.9000(3) 0.1794(2) 0.0312(10) Uani 1 1 d . . .
H13 H 0.5436 0.8396 0.1662 0.037 Uiso 1 1 calc R . .
B14 B 0.5979(3) 0.9752(3) 0.1215(2) 0.0298(10) Uani 1 1 d . . .
H14 H 0.5756 0.9740 0.0590 0.036 Uiso 1 1 d . . .
B15 B 0.6466(3) 1.0525(3) 0.1732(2) 0.0320(10) Uani 1 1 d . . .
H15 H 0.6609 1.1222 0.1599 0.038 Uiso 1 1 d . . .
B16 B 0.5314(3) 1.0012(3) 0.2005(2) 0.0338(11) Uani 1 1 d . . .
H16 H 0.4500 1.0253 0.2034 0.041 Uiso 1 1 calc R . .
C21 C 0.7110(4) 0.7248(3) 0.0879(2) 0.0565(13) Uani 1 1 d . . .
H21A H 0.6956 0.6682 0.0809 0.085 Uiso 1 1 calc R . .
H21B H 0.7293 0.7486 0.0423 0.085 Uiso 1 1 calc R . .
H21C H 0.6495 0.7517 0.1059 0.085 Uiso 1 1 calc R . .
C22 C 0.9490(4) 0.7033(3) 0.1102(3) 0.0717(16) Uani 1 1 d . . .
H22A H 0.9424 0.6474 0.0957 0.108 Uiso 1 1 calc R . .
H22B H 1.0087 0.7092 0.1438 0.108 Uiso 1 1 calc R . .
H22C H 0.9597 0.7363 0.0680 0.108 Uiso 1 1 calc R . .
C23 C 0.7989(5) 0.6648(3) 0.2314(3) 0.0840(19) Uani 1 1 d . . .
H23A H 0.7294 0.6748 0.2494 0.126 Uiso 1 1 calc R . .
H23B H 0.8514 0.6730 0.2700 0.126 Uiso 1 1 calc R . .
H23C H 0.8028 0.6099 0.2142 0.126 Uiso 1 1 calc R . .
C24 C 1.0350(5) 0.7689(4) 0.3037(3) 0.103(2) Uani 1 1 d . . .
H24A H 1.0656 0.7435 0.3466 0.154 Uiso 1 1 calc R . .
H24B H 1.0903 0.7937 0.2767 0.154 Uiso 1 1 calc R . .
H24C H 0.9991 0.7287 0.2739 0.154 Uiso 1 1 calc R . .
C25 C 1.0167(4) 0.9260(4) 0.3826(3) 0.093(2) Uani 1 1 d . . .
H25A H 0.9708 0.9695 0.3964 0.140 Uiso 1 1 calc R . .
H25B H 1.0712 0.9469 0.3525 0.140 Uiso 1 1 calc R . .
H25C H 1.0488 0.9017 0.4255 0.140 Uiso 1 1 calc R . .
C26 C 0.8404(4) 0.8038(3) 0.3935(3) 0.0764(17) Uani 1 1 d . . .
H26A H 0.8781 0.7778 0.4335 0.115 Uiso 1 1 calc R . .
H26B H 0.7970 0.7645 0.3677 0.115 Uiso 1 1 calc R . .
H26C H 0.7960 0.8460 0.4117 0.115 Uiso 1 1 calc R . .
C27 C 0.7616(4) 1.0531(4) 0.4045(3) 0.0732(16) Uani 1 1 d . . .
H27A H 0.8346 1.0617 0.3929 0.110 Uiso 1 1 calc R . .
H27B H 0.7488 0.9961 0.4100 0.110 Uiso 1 1 calc R . .
H27C H 0.7471 1.0806 0.4492 0.110 Uiso 1 1 calc R . .
C28 C 0.7431(4) 1.1834(3) 0.2917(3) 0.0687(15) Uani 1 1 d . . .
H28A H 0.7731 1.2155 0.3309 0.103 Uiso 1 1 calc R . .
H28B H 0.6936 1.2157 0.2632 0.103 Uiso 1 1 calc R . .
H28C H 0.7989 1.1649 0.2614 0.103 Uiso 1 1 calc R . .
C29 C 0.5419(4) 1.1282(3) 0.3645(3) 0.0623(14) Uani 1 1 d . . .
H29A H 0.5540 1.1664 0.4034 0.093 Uiso 1 1 calc R . .
H29B H 0.5040 1.0821 0.3823 0.093 Uiso 1 1 calc R . .
H29C H 0.5007 1.1534 0.3258 0.093 Uiso 1 1 calc R . .
C30 C 0.5579(4) 0.7682(3) 0.3211(3) 0.0731(16) Uani 1 1 d . . .
H30A H 0.6259 0.7601 0.3001 0.110 Uiso 1 1 calc R . .
H30B H 0.5032 0.7453 0.2896 0.110 Uiso 1 1 calc R . .
H30C H 0.5571 0.7422 0.3678 0.110 Uiso 1 1 calc R . .
C31 C 0.5664(5) 0.9068(4) 0.4288(2) 0.0773(17) Uani 1 1 d . . .
H31A H 0.5263 0.8732 0.4605 0.116 Uiso 1 1 calc R . .
H31B H 0.5489 0.9628 0.4367 0.116 Uiso 1 1 calc R . .
H31C H 0.6411 0.8987 0.4390 0.116 Uiso 1 1 calc R . .
C32 C 0.3870(4) 0.8982(4) 0.3185(3) 0.0774(17) Uani 1 1 d . . .
H32A H 0.3486 0.8645 0.3512 0.116 Uiso 1 1 calc R . .
H32B H 0.3653 0.8857 0.2691 0.116 Uiso 1 1 calc R . .
H32C H 0.3721 0.9542 0.3283 0.116 Uiso 1 1 calc R . .
N41 N 0.7552(2) 0.98390(19) -0.05319(15) 0.0319(7) Uani 1 1 d . . .
N42 N 0.7149(3) 1.14032(19) 0.01132(16) 0.0359(8) Uani 1 1 d . . .
C43 C 0.7157(3) 1.0542(3) -0.0969(2) 0.0422(11) Uani 1 1 d . . .
H43A H 0.6385 1.0533 -0.0998 0.051 Uiso 1 1 calc R . .
H43B H 0.7411 1.0501 -0.1460 0.051 Uiso 1 1 calc R . .
C44 C 0.7526(4) 1.1323(3) -0.0636(2) 0.0484(11) Uani 1 1 d . . .
H44A H 0.8297 1.1343 -0.0626 0.058 Uiso 1 1 calc R . .
H44B H 0.7259 1.1772 -0.0931 0.058 Uiso 1 1 calc R . .
C45 C 0.8678(3) 0.9676(3) -0.0701(2) 0.0475(12) Uani 1 1 d . . .
H45A H 0.8922 0.9202 -0.0442 0.071 Uiso 1 1 calc R . .
H45B H 0.9109 1.0133 -0.0556 0.071 Uiso 1 1 calc R . .
H45C H 0.8730 0.9588 -0.1216 0.071 Uiso 1 1 calc R . .
C46 C 0.6909(3) 0.9123(3) -0.0739(2) 0.0431(11) Uani 1 1 d . . .
H46A H 0.6172 0.9233 -0.0660 0.065 Uiso 1 1 calc R . .
H46B H 0.7137 0.8666 -0.0448 0.065 Uiso 1 1 calc R . .
H46C H 0.6999 0.9002 -0.1245 0.065 Uiso 1 1 calc R . .
C47 C 0.7772(4) 1.2051(3) 0.0490(3) 0.0586(13) Uani 1 1 d . . .
H47A H 0.8514 1.1915 0.0494 0.088 Uiso 1 1 calc R . .
H47B H 0.7546 1.2102 0.0982 0.088 Uiso 1 1 calc R . .
H47C H 0.7659 1.2556 0.0239 0.088 Uiso 1 1 calc R . .
C48 C 0.6012(3) 1.1646(3) 0.0090(2) 0.0492(12) Uani 1 1 d . . .
H48A H 0.5937 1.2167 -0.0141 0.074 Uiso 1 1 calc R . .
H48B H 0.5763 1.1677 0.0577 0.074 Uiso 1 1 calc R . .
H48C H 0.5601 1.1251 -0.0183 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
Fe1 0.0226(3) 0.0321(3) 0.0222(3) 0.0028(2) 0.0015(2) 0.0005(2)
Fe2 0.0287(3) 0.0350(3) 0.0226(3) 0.0051(2) 0.0022(2) -0.0001(2)
Si1 0.0610(8) 0.0385(7) 0.0388(7) 0.0045(6) 0.0128(6) 0.0109(6)
Si2 0.0478(7) 0.0786(10) 0.0332(7) 0.0123(7) -0.0065(6) 0.0197(7)
Si3 0.0456(7) 0.0488(8) 0.0346(6) -0.0133(6) 0.0035(5) -0.0010(6)
Si4 0.0465(7) 0.0547(8) 0.0394(7) 0.0154(6) 0.0154(6) -0.0008(6)
C1 0.028(2) 0.043(3) 0.030(2) 0.0082(19) 0.0049(17) 0.0081(18)
C2 0.028(2) 0.048(3) 0.027(2) 0.0047(19) 0.0016(17) 0.0069(19)
B3 0.024(2) 0.056(3) 0.036(3) 0.002(2) -0.002(2) -0.004(2)
B4 0.021(2) 0.041(3) 0.035(3) 0.011(2) 0.0057(19) -0.001(2)
B5 0.028(2) 0.044(3) 0.025(2) 0.006(2) 0.0057(19) 0.008(2)
B6 0.029(3) 0.060(3) 0.031(3) 0.011(2) 0.003(2) -0.001(2)
C11 0.0225(19) 0.033(2) 0.029(2) 0.0016(18) 0.0007(16) 0.0027(17)
C12 0.024(2) 0.036(2) 0.027(2) 0.0052(18) 0.0038(16) 0.0004(17)
B13 0.026(2) 0.034(3) 0.033(3) -0.002(2) 0.0027(19) 0.000(2)
B14 0.024(2) 0.043(3) 0.023(2) -0.001(2) -0.0012(18) 0.003(2)
B15 0.026(2) 0.039(3) 0.031(2) 0.001(2) 0.0049(19) 0.003(2)
B16 0.026(2) 0.046(3) 0.030(2) 0.002(2) -0.001(2) 0.003(2)
C21 0.062(3) 0.050(3) 0.058(3) -0.014(2) 0.015(2) -0.006(2)
C22 0.082(4) 0.073(4) 0.060(3) -0.008(3) 0.008(3) 0.033(3)
C23 0.149(6) 0.044(3) 0.061(3) 0.012(3) 0.026(4) 0.010(3)
C24 0.092(4) 0.153(6) 0.062(4) 0.015(4) -0.014(3) 0.078(4)
C25 0.074(4) 0.133(6) 0.069(4) 0.013(4) -0.038(3) 0.003(4)
C26 0.094(4) 0.091(4) 0.044(3) 0.027(3) 0.004(3) 0.007(3)
C27 0.073(4) 0.100(4) 0.046(3) -0.016(3) -0.009(3) 0.001(3)
C28 0.077(4) 0.054(3) 0.076(4) -0.025(3) 0.010(3) -0.019(3)
C29 0.071(3) 0.068(4) 0.049(3) -0.015(3) 0.016(3) 0.009(3)
C30 0.095(4) 0.056(3) 0.070(4) 0.026(3) 0.012(3) -0.014(3)
C31 0.098(4) 0.092(4) 0.043(3) 0.019(3) 0.023(3) 0.012(4)
C32 0.050(3) 0.103(5) 0.082(4) 0.035(3) 0.032(3) -0.005(3)
N41 0.0323(18) 0.0380(19) 0.0255(17) 0.0033(15) 0.0028(14) -0.0020(15)
N42 0.044(2) 0.0311(19) 0.0325(19) 0.0019(15) -0.0021(15) -0.0062(16)
C43 0.048(3) 0.051(3) 0.028(2) 0.005(2) -0.0020(19) -0.001(2)
C44 0.060(3) 0.049(3) 0.037(2) 0.014(2) 0.005(2) -0.007(2)
C45 0.036(2) 0.075(3) 0.033(2) 0.004(2) 0.0116(19) 0.000(2)
C46 0.050(3) 0.048(3) 0.031(2) -0.009(2) 0.001(2) -0.004(2)
C47 0.080(4) 0.040(3) 0.055(3) 0.000(2) -0.006(3) -0.020(3)
C48 0.059(3) 0.039(3) 0.049(3) 0.012(2) 0.002(2) 0.012(2)
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
Fe1 Cnt1 1.643 . y
Fe1 C1 2.079(4) . y
Fe1 C2 2.138(4) . y
Fe1 B3 2.136(4) . y
Fe1 B4 2.175(4) . y
Fe1 B5 2.128(4) . y
Fe1 Cnt2 1.647 . y
Fe1 C11 2.053(4) . y
Fe1 C12 2.141(4) . y
Fe1 B13 2.179(4) . y
Fe1 B14 2.192(4) . y
Fe1 B15 2.108(5) . y
Fe1 Fe2 2.6450(7) . ?
Fe2 N41 2.215(3) . ?
Fe2 B14 2.224(4) . ?
Fe2 N42 2.227(3) . ?
Fe2 B4 2.234(4) . ?
Fe2 B5 2.425(4) . ?
Fe2 B15 2.439(4) . ?
Si1 C21 1.860(5) . ?
Si1 C23 1.868(5) . ?
Si1 C22 1.875(5) . ?
Si1 C1 1.886(4) . ?
Si2 C26 1.859(5) . ?
Si2 C25 1.863(6) . ?
Si2 C24 1.871(5) . ?
Si2 C2 1.884(4) . ?
Si3 C28 1.862(5) . ?
Si3 C27 1.868(5) . ?
Si3 C11 1.872(4) . ?
Si3 C29 1.874(5) . ?
Si4 C30 1.866(5) . ?
Si4 C31 1.867(5) . ?
Si4 C32 1.875(5) . ?
Si4 C12 1.893(4) . ?
C1 C2 1.494(5) . ?
C1 B5 1.572(6) . ?
C1 B6 1.754(6) . ?
C2 B3 1.573(6) . ?
C2 B6 1.728(6) . ?
B3 B4 1.660(6) . ?
B3 B6 1.800(7) . ?
B4 B5 1.685(7) . ?
B4 B6 1.740(6) . ?
B5 B6 1.770(6) . ?
C11 C12 1.493(5) . ?
C11 B15 1.583(6) . ?
C11 B16 1.746(5) . ?
C12 B13 1.567(6) . ?
C12 B16 1.725(5) . ?
B13 B14 1.661(6) . ?
B13 B16 1.807(6) . ?
B14 B15 1.690(6) . ?
B14 B16 1.754(6) . ?
B15 B16 1.765(6) . ?
N41 C46 1.472(5) . ?
N41 C43 1.485(5) . ?
N41 C45 1.485(5) . ?
N42 C44 1.478(5) . ?
N42 C47 1.481(5) . ?
N42 C48 1.483(5) . ?
C43 C44 1.490(6) . ?
_cod_database_code 4060287