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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100218.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_8100218
loop_
_publ_author_name
'Müller, A. G.'
'Schottenberger, H.'
'Laus, G.'
'Wurst, K.'
_publ_section_title
;
Crystal structure of bis(ferroceno[2,3]inden-1-yl)dimethylsilane, 
Si(CH₃)₂[Fe(C₅H₅)(C₁₂H₈)]₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              497
_journal_page_last               498
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C36 H32 Fe2 Si'
_chemical_formula_weight         604.41
_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                94.13(2)
_cell_angle_beta                 96.64(2)
_cell_angle_gamma                98.92(3)
_cell_formula_units_Z            2
_cell_length_a                   6.521(2)
_cell_length_b                   12.012(4)
_cell_length_c                   18.024(4)
_cell_measurement_temperature    213(2)
_cell_volume                     1379.6(7)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.455
_refine_ls_R_factor_obs          0.0440
_refine_ls_wR_factor_obs         0.1232
_cod_database_code               8100218
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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.05251(10) 0.33403(5) 0.31095(4) 0.0279(3) Uani 1 2 i d . .
Fe2 Fe -0.45938(10) -0.16648(5) 0.38431(3) 0.0253(2) Uani 1 2 i d . .
Si1 Si -0.3077(2) -0.00437(10) 0.15769(6) 0.0222(3) Uani 1 2 i d . .
C1 C 0.1507(9) 0.4998(4) 0.3481(3) 0.0433(14) Uani 1 2 i d . .
H1 H 0.2707 0.5463 0.3367 0.052 Uiso 1 2 i calc . .
C2 C 0.1430(10) 0.4349(5) 0.4085(3) 0.0490(15) Uani 1 2 i d . .
H2 H 0.2565 0.4287 0.4444 0.059 Uiso 1 2 i calc . .
C3 C -0.0631(12) 0.3801(5) 0.4068(4) 0.062(2) Uani 1 2 i d . .
H3 H -0.1130 0.3312 0.4415 0.075 Uiso 1 2 i calc . .
C4 C -0.1828(9) 0.4113(5) 0.3439(4) 0.066(2) Uani 1 2 i d . .
H4 H -0.3269 0.3871 0.3292 0.079 Uiso 1 2 i calc . .
C5 C -0.0473(10) 0.4856(4) 0.3067(3) 0.049(2) Uani 1 2 i d . .
H5 H -0.0839 0.5190 0.2626 0.059 Uiso 1 2 i calc . .
C6 C 0.2587(7) 0.2875(4) 0.2430(3) 0.0354(12) Uani 1 2 i d . .
H6 H 0.3723 0.3364 0.2293 0.043 Uiso 1 2 i calc . .
C7 C 0.2605(8) 0.2261(4) 0.3071(3) 0.0363(12) Uani 1 2 i d . .
H7 H 0.3775 0.2262 0.3429 0.044 Uiso 1 2 i calc . .
C8 C 0.0560(8) 0.1639(4) 0.3088(3) 0.0328(12) Uani 1 2 i d . .
H8 H 0.0137 0.1173 0.3458 0.039 Uiso 1 2 i calc . .
C9 C -0.0707(7) 0.1860(3) 0.2440(2) 0.0243(10) Uani 1 2 i d . .
C10 C 0.0534(7) 0.2615(4) 0.2031(3) 0.0283(11) Uani 1 2 i d . .
C11 C -0.0785(8) 0.2844(4) 0.1371(2) 0.0286(11) Uani 1 2 i d . .
C12 C -0.0318(8) 0.3488(4) 0.0775(3) 0.0375(12) Uani 1 2 i d . .
H12 H 0.1045 0.3873 0.0760 0.045 Uiso 1 2 i calc . .
C13 C -0.1916(10) 0.3542(4) 0.0208(3) 0.0450(14) Uani 1 2 i d . .
H13 H -0.1624 0.3954 -0.0203 0.054 Uiso 1 2 i calc . .
C14 C -0.3937(9) 0.3000(4) 0.0236(3) 0.0408(14) Uani 1 2 i d . .
H14 H -0.5014 0.3080 -0.0140 0.049 Uiso 1 2 i calc . .
C15 C -0.4386(8) 0.2338(4) 0.0818(3) 0.0334(12) Uani 1 2 i d . .
H15 H -0.5756 0.1965 0.0835 0.040 Uiso 1 2 i calc . .
C16 C -0.2796(7) 0.2237(3) 0.1369(2) 0.0243(11) Uani 1 2 i d . .
C17 C -0.2839(7) 0.1477(4) 0.2010(2) 0.0240(10) Uani 1 2 i d . .
H17 H -0.3973 0.1576 0.2317 0.029 Uiso 1 2 i calc . .
C18 C -0.1272(8) -0.0062(4) 0.0851(3) 0.0389(13) Uani 1 2 i d . .
H18A H 0.0155 0.0205 0.1083 0.058 Uiso 1 2 i calc . .
H18B H -0.1646 0.0427 0.0470 0.058 Uiso 1 2 i calc . .
H18C H -0.1382 -0.0829 0.0622 0.058 Uiso 1 2 i calc . .
C19 C -0.5855(8) -0.0549(4) 0.1170(3) 0.0352(12) Uani 1 2 i d . .
H19A H -0.6748 -0.0528 0.1564 0.053 Uiso 1 2 i calc . .
H19B H -0.6000 -0.1319 0.0943 0.053 Uiso 1 2 i calc . .
H19C H -0.6263 -0.0063 0.0791 0.053 Uiso 1 2 i calc . .
C20 C -0.2408(7) -0.0987(4) 0.2353(2) 0.0236(10) Uani 1 2 i d . .
H20 H -0.0991 -0.0740 0.2631 0.028 Uiso 1 2 i calc . .
C21 C -0.4115(7) -0.0993(4) 0.2843(2) 0.0260(11) Uani 1 2 i d . .
C22 C -0.4984(8) -0.0244(4) 0.3308(2) 0.0297(11) Uani 1 2 i d . .
H22 H -0.4389 0.0505 0.3485 0.036 Uiso 1 2 i calc . .
C23 C -0.6909(8) -0.0834(4) 0.3455(3) 0.0331(12) Uani 1 2 i d . .
H23 H -0.7826 -0.0525 0.3747 0.040 Uiso 1 2 i calc . .
C24 C -0.7287(7) -0.1954(4) 0.3107(2) 0.0281(11) Uani 1 2 i d . .
H24 H -0.8444 -0.2518 0.3130 0.034 Uiso 1 2 i calc . .
C25 C -0.5530(7) -0.2043(4) 0.2710(2) 0.0256(11) Uani 1 2 i d . .
C26 C -0.4673(7) -0.2809(3) 0.2207(2) 0.0242(10) Uani 1 2 i d . .
C27 C -0.5388(7) -0.3923(4) 0.1919(2) 0.0308(11) Uani 1 2 i d . .
H27 H -0.6660 -0.4316 0.2033 0.037 Uiso 1 2 i calc . .
C28 C -0.4182(8) -0.4442(4) 0.1461(3) 0.0354(12) Uani 1 2 i d . .
H28 H -0.4653 -0.5192 0.1256 0.042 Uiso 1 2 i calc . .
C29 C -0.2279(8) -0.3870(4) 0.1297(3) 0.0366(13) Uani 1 2 i d . .
H29 H -0.1457 -0.4245 0.1000 0.044 Uiso 1 2 i calc . .
C30 C -0.1599(7) -0.2748(4) 0.1573(3) 0.0301(11) Uani 1 2 i d . .
H30 H -0.0334 -0.2357 0.1453 0.036 Uiso 1 2 i calc . .
C31 C -0.2774(7) -0.2212(3) 0.2021(2) 0.0236(10) Uani 1 2 i d . .
C32 C -0.1848(8) -0.1978(5) 0.4381(3) 0.0461(14) Uani 1 2 i d . .
H32 H -0.0545 -0.1878 0.4198 0.055 Uiso 1 2 i calc . .
C33 C -0.2588(9) -0.1165(5) 0.4811(3) 0.0487(15) Uani 1 2 i d . .
H33 H -0.1904 -0.0423 0.4964 0.058 Uiso 1 2 i calc . .
C34 C -0.4534(9) -0.1655(5) 0.4973(3) 0.0419(13) Uani 1 2 i d . .
H34 H -0.5395 -0.1295 0.5262 0.050 Uiso 1 2 i calc . .
C35 C -0.5020(8) -0.2776(4) 0.4636(3) 0.0397(13) Uani 1 2 i d . .
H35 H -0.6245 -0.3292 0.4660 0.048 Uiso 1 2 i calc . .
C36 C -0.3327(9) -0.2974(4) 0.4259(3) 0.0395(13) Uani 1 2 i d . .
H36 H -0.3209 -0.3646 0.3978 0.047 Uiso 1 2 i calc . .
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 C7 2.020(5) . ?
Fe1 C5 2.030(5) . ?
Fe1 C6 2.034(5) . ?
Fe1 C1 2.034(5) . ?
Fe1 C2 2.035(5) . ?
Fe1 C4 2.035(6) . ?
Fe1 C3 2.038(6) . ?
Fe1 C8 2.045(4) . ?
Fe1 C9 2.071(4) . ?
Fe1 C10 2.074(4) . ?
Fe2 C23 2.022(5) . ?
Fe2 C34 2.031(5) . ?
Fe2 C36 2.036(5) . ?
Fe2 C32 2.037(5) . ?
Fe2 C35 2.038(5) . ?
Fe2 C24 2.042(5) . ?
Fe2 C33 2.047(5) . ?
Fe2 C22 2.054(4) . ?
Fe2 C25 2.059(4) . ?
Fe2 C21 2.064(4) . ?
Si1 C18 1.860(5) . ?
Si1 C19 1.864(5) . ?
Si1 C17 1.910(4) . ?
Si1 C20 1.916(4) . ?
C1 C2 1.387(7) . ?
C1 C5 1.393(8) . ?
C2 C3 1.397(9) . ?
C3 C4 1.408(9) . ?
C4 C5 1.416(9) . ?
C6 C7 1.415(7) . ?
C6 C10 1.422(7) . ?
C7 C8 1.428(7) . ?
C8 C9 1.416(6) . ?
C9 C10 1.425(6) . ?
C9 C17 1.499(6) . ?
C10 C11 1.454(6) . ?
C11 C16 1.397(6) . ?
C11 C12 1.404(6) . ?
C12 C13 1.385(7) . ?
C13 C14 1.385(8) . ?
C14 C15 1.392(7) . ?
C15 C16 1.376(6) . ?
C16 C17 1.524(6) . ?
C20 C21 1.498(6) . ?
C20 C31 1.521(6) . ?
C21 C22 1.412(6) . ?
C21 C25 1.429(6) . ?
C22 C23 1.406(7) . ?
C23 C24 1.416(7) . ?
C24 C25 1.432(6) . ?
C25 C26 1.463(6) . ?
C26 C27 1.388(6) . ?
C26 C31 1.419(6) . ?
C27 C28 1.385(7) . ?
C28 C29 1.396(7) . ?
C29 C30 1.388(7) . ?
C30 C31 1.369(6) . ?
C32 C33 1.382(8) . ?
C32 C36 1.403(8) . ?
C33 C34 1.385(8) . ?
C34 C35 1.410(7) . ?
C35 C36 1.403(7) . ?
