#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061263.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_4061263
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049430e
_journal_year                    2004
_chemical_formula_sum            'C28 H28 Fe Si2'
_chemical_formula_weight         476.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.232(5)
_cell_angle_beta                 102.839(5)
_cell_angle_gamma                97.876(5)
_cell_formula_units_Z            2
_cell_length_a                   8.833(3)
_cell_length_b                   11.547(4)
_cell_length_c                   12.352(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1165.8(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.358
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.45269(6) 0.34080(4) 0.20269(4) 0.02970(16) Uani 1 1 d . . .
Si1 Si 0.27609(14) 0.16218(10) 0.33222(10) 0.0417(3) Uani 1 1 d . . .
Si2 Si 0.40529(14) 0.04859(10) 0.20358(10) 0.0440(3) Uani 1 1 d . . .
C1 C 0.3508(4) 0.3219(3) 0.3337(3) 0.0323(8) Uani 1 1 d . . .
C2 C 0.2753(4) 0.3976(3) 0.2734(3) 0.0300(8) Uani 1 1 d . . .
C3 C 0.3879(4) 0.5009(3) 0.2789(3) 0.0332(8) Uani 1 1 d . . .
C4 C 0.5362(4) 0.4924(3) 0.3434(3) 0.0352(8) Uani 1 1 d . . .
H4 H 0.6309 0.5483 0.3613 0.042 Uiso 1 1 calc R . .
C5 C 0.5154(4) 0.3832(3) 0.3765(3) 0.0359(8) Uani 1 1 d . . .
H5 H 0.5957 0.3552 0.4192 0.043 Uiso 1 1 calc R . .
C6 C 0.1060(4) 0.4083(3) 0.2223(3) 0.0358(8) Uani 1 1 d . . .
H6 H 0.0260 0.3372 0.2154 0.043 Uiso 1 1 calc R . .
C7 C 0.0901(4) 0.5259(3) 0.3035(3) 0.0356(8) Uani 1 1 d . . .
C8 C 0.2006(4) 0.6284(3) 0.3097(3) 0.0392(9) Uani 1 1 d . . .
C9 C 0.3130(4) 0.5970(3) 0.2344(3) 0.0403(9) Uani 1 1 d . . .
H9 H 0.3905 0.6678 0.2370 0.048 Uiso 1 1 calc R . .
C10 C 0.2080(5) 0.5310(4) 0.1141(3) 0.0471(10) Uani 1 1 d . . .
H10 H 0.2175 0.5557 0.0494 0.057 Uiso 1 1 calc R . .
C11 C 0.1027(5) 0.4364(4) 0.1079(3) 0.0446(10) Uani 1 1 d . . .
H11 H 0.0310 0.3897 0.0385 0.053 Uiso 1 1 calc R . .
C12 C -0.0187(4) 0.5387(4) 0.3675(3) 0.0447(10) Uani 1 1 d . . .
H12 H -0.0919 0.4710 0.3642 0.054 Uiso 1 1 calc R . .
C13 C -0.0188(5) 0.6529(4) 0.4369(4) 0.0557(12) Uani 1 1 d . . .
H13 H -0.0907 0.6616 0.4817 0.067 Uiso 1 1 calc R . .
C14 C 0.0869(5) 0.7535(4) 0.4398(4) 0.0586(12) Uani 1 1 d . . .
H14 H 0.0838 0.8303 0.4844 0.070 Uiso 1 1 calc R . .
C15 C 0.1982(5) 0.7410(4) 0.3764(4) 0.0520(11) Uani 1 1 d . . .
H15 H 0.2707 0.8090 0.3795 0.062 Uiso 1 1 calc R . .
C16 C 0.4643(4) 0.1630(3) 0.1295(3) 0.0337(8) Uani 1 1 d . . .
C17 C 0.3681(4) 0.2037(3) 0.0422(3) 0.0334(8) Uani 1 1 d . . .
C18 C 0.4606(4) 0.3066(3) 0.0240(3) 0.0370(9) Uani 1 1 d . . .
C19 C 0.6127(4) 0.3333(3) 0.1045(3) 0.0373(9) Uani 1 1 d . . .
H19 H 0.6947 0.3986 0.1160 0.045 Uiso 1 1 calc R . .
C20 C 0.6169(4) 0.2430(3) 0.1638(3) 0.0391(9) Uani 1 1 d . . .
H20 H 0.7055 0.2364 0.2172 0.047 Uiso 1 1 calc R . .
C21 C 0.2094(4) 0.1594(3) -0.0279(3) 0.0418(9) Uani 1 1 d . . .
H21 H 0.1451 0.0957 -0.0156 0.050 Uiso 1 1 calc R . .
C22 C 0.1520(5) 0.2096(4) -0.1122(3) 0.0526(11) Uani 1 1 d . . .
H22 H 0.0480 0.1798 -0.1574 0.063 Uiso 1 1 calc R . .
C23 C 0.2462(5) 0.3063(4) -0.1334(3) 0.0518(11) Uani 1 1 d . . .
H23 H 0.2048 0.3368 -0.1942 0.062 Uiso 1 1 calc R . .
C24 C 0.3952(5) 0.3549(4) -0.0668(3) 0.0442(10) Uani 1 1 d . . .
H24 H 0.4551 0.4200 -0.0804 0.053 Uiso 1 1 calc R . .
C25 C 0.3312(6) 0.1469(4) 0.4819(4) 0.0674(13) Uani 1 1 d . . .
H25A H 0.4436 0.1746 0.5145 0.101 Uiso 1 1 calc R . .
H25B H 0.3020 0.0629 0.4794 0.101 Uiso 1 1 calc R . .
H25C H 0.2766 0.1954 0.5288 0.101 Uiso 1 1 calc R . .
C26 C 0.0563(5) 0.1217(4) 0.2749(4) 0.0605(12) Uani 1 1 d . . .
H26A H 0.0102 0.1816 0.3181 0.091 Uiso 1 1 calc R . .
H26B H 0.0177 0.0430 0.2823 0.091 Uiso 1 1 calc R . .
H26C H 0.0277 0.1197 0.1947 0.091 Uiso 1 1 calc R . .
C27 C 0.5883(6) 0.0104(5) 0.2807(5) 0.0800(16) Uani 1 1 d . . .
H27A H 0.6422 -0.0256 0.2256 0.120 Uiso 1 1 calc R . .
H27B H 0.5612 -0.0464 0.3219 0.120 Uiso 1 1 calc R . .
H27C H 0.6565 0.0833 0.3345 0.120 Uiso 1 1 calc R . .
C28 C 0.2757(6) -0.0944(4) 0.0982(4) 0.0661(13) Uani 1 1 d . . .
H28A H 0.1792 -0.0760 0.0591 0.099 Uiso 1 1 calc R . .
H28B H 0.2513 -0.1523 0.1390 0.099 Uiso 1 1 calc R . .
H28C H 0.3299 -0.1282 0.0425 0.099 Uiso 1 1 calc R . .
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 C5 2.009(3) . ?
Fe1 C20 2.025(3) . ?
Fe1 C4 2.052(3) . ?
Fe1 C19 2.054(3) . ?
Fe1 C16 2.056(3) . ?
Fe1 C1 2.060(3) . ?
Fe1 C2 2.063(3) . ?
Fe1 C3 2.075(3) . ?
Fe1 C17 2.114(3) . ?
Fe1 C18 2.164(4) . ?
Si1 C26 1.862(4) . ?
Si1 C25 1.862(4) . ?
Si1 C1 1.866(4) . ?
Si1 Si2 2.3956(16) . ?
Si2 C27 1.853(5) . ?
Si2 C16 1.864(4) . ?
Si2 C28 1.869(4) . ?
C1 C2 1.423(5) . ?
C1 C5 1.445(5) . ?
C2 C3 1.422(5) . ?
C2 C6 1.523(5) . ?
C3 C4 1.403(5) . ?
C3 C9 1.520(5) . ?
C4 C5 1.420(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.520(5) . ?
C6 C7 1.521(5) . ?
C6 H6 0.9800 . ?
C7 C12 1.375(5) . ?
C7 C8 1.402(5) . ?
C8 C15 1.363(5) . ?
C8 C9 1.525(5) . ?
C9 C10 1.512(6) . ?
C9 H9 0.9800 . ?
C10 C11 1.308(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.434(5) . ?
C16 C20 1.436(5) . ?
C17 C21 1.422(5) . ?
C17 C18 1.441(5) . ?
C18 C24 1.418(5) . ?
C18 C19 1.425(5) . ?
C19 C20 1.414(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.349(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.346(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
