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#$Date: 2016-03-21 06:15:42 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178499 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061039.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_4061039
loop_
_publ_author_name
' B.  Alonzo, C. Castejon, E. Delgado, E. Hernandez '
'B. Donnadieu'
_publ_section_title
;
  Unexpected behavior of the novel organometallic thioether
  C₅H₅FeC₅H₆C=CSC=CSiMe₃ towards Ru₃(CO)₁₂.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049423q
_journal_year                    2004
_chemical_formula_sum            'C17 H18 Fe S Si'
_chemical_formula_weight         338.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.508(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4418(16)
_cell_length_b                   9.7857(12)
_cell_length_c                   15.1962(19)
_cell_measurement_temperature    180(2)
_cell_volume                     1613.5(4)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.393
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061039
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'
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 0.13385(4) 0.24046(5) 0.49810(3) 0.02317(12) Uani 1 1 d . . .
Si1 Si 0.48499(8) 0.76333(11) 0.62917(6) 0.0284(2) Uani 1 1 d . . .
S1 S 0.17017(7) 0.75259(11) 0.33733(5) 0.03052(19) Uani 1 1 d . . .
C1 C 0.0884(3) 0.4813(3) 0.3625(2) 0.0246(7) Uani 1 1 d . . .
C2 C 0.1182(3) 0.5929(3) 0.3484(2) 0.0261(8) Uani 1 1 d . . .
C3 C 0.2864(3) 0.7632(3) 0.4411(2) 0.0257(7) Uani 1 1 d . . .
C4 C 0.3672(3) 0.7682(3) 0.5132(2) 0.0282(7) Uani 1 1 d . . .
C5 C 0.5819(3) 0.9199(3) 0.6428(3) 0.0368(10) Uani 1 1 d . . .
H5A H 0.6155 0.9255 0.5925 0.055 Uiso 1 1 calc R . .
H5B H 0.6478 0.9157 0.7005 0.055 Uiso 1 1 calc R . .
H5C H 0.5322 0.9991 0.6422 0.055 Uiso 1 1 calc R . .
C6 C 0.4010(3) 0.7590(4) 0.71539(19) 0.0416(8) Uani 1 1 d . . .
H6A H 0.3555 0.8424 0.7118 0.062 Uiso 1 1 calc R . .
H6B H 0.4589 0.7494 0.7766 0.062 Uiso 1 1 calc R . .
H6C H 0.3451 0.6829 0.7024 0.062 Uiso 1 1 calc R . .
C7 C 0.5765(3) 0.6043(3) 0.6370(3) 0.0389(11) Uani 1 1 d . . .
H7A H 0.5218 0.5273 0.6205 0.058 Uiso 1 1 calc R . .
H7B H 0.6308 0.5932 0.6993 0.058 Uiso 1 1 calc R . .
H7C H 0.6240 0.6102 0.5952 0.058 Uiso 1 1 calc R . .
C11 C 0.0507(3) 0.3473(3) 0.3800(2) 0.0234(8) Uani 1 1 d . . .
C12 C -0.0363(3) 0.3143(4) 0.4261(2) 0.0288(9) Uani 1 1 d . . .
H12 H -0.0820 0.3767 0.4478 0.035 Uiso 1 1 calc R . .
C13 C -0.0413(3) 0.1709(4) 0.4331(3) 0.0305(9) Uani 1 1 d . . .
H13 H -0.0905 0.1223 0.4604 0.037 Uiso 1 1 calc R . .
C14 C 0.0421(4) 0.1139(4) 0.3912(2) 0.0337(10) Uani 1 1 d . . .
H14 H 0.0566 0.0211 0.3861 0.040 Uiso 1 1 calc R . .
C15 C 0.0991(3) 0.2213(3) 0.3589(2) 0.0292(8) Uani 1 1 d . . .
H15 H 0.1580 0.2120 0.3289 0.035 Uiso 1 1 calc R . .
C21 C 0.2692(4) 0.3610(4) 0.5829(2) 0.0318(10) Uani 1 1 d . . .
H21 H 0.2892 0.4494 0.5702 0.038 Uiso 1 1 calc R . .
C22 C 0.1812(4) 0.3251(4) 0.6276(3) 0.0312(9) Uani 1 1 d . . .
H22 H 0.1334 0.3854 0.6489 0.037 Uiso 1 1 calc R . .
C23 C 0.1801(4) 0.1814(4) 0.6337(3) 0.0352(10) Uani 1 1 d . . .
H23 H 0.1309 0.1303 0.6597 0.042 Uiso 1 1 calc R . .
C24 C 0.2657(4) 0.1284(4) 0.5939(3) 0.0319(10) Uani 1 1 d . . .
H24 H 0.2836 0.0365 0.5895 0.038 Uiso 1 1 calc R . .
C25 C 0.3204(3) 0.2406(4) 0.56125(18) 0.0323(7) Uani 1 1 d . . .
H25 H 0.3793 0.2348 0.5311 0.039 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 C11 2.033(3) . ?
Fe1 C15 2.034(3) . ?
Fe1 C12 2.039(3) . ?
Fe1 C23 2.042(4) . ?
Fe1 C25 2.043(3) . ?
Fe1 C22 2.044(4) . ?
Fe1 C21 2.045(3) . ?
Fe1 C14 2.047(3) . ?
Fe1 C13 2.049(4) . ?
Fe1 C24 2.049(3) . ?
Si1 C4 1.849(3) . ?
Si1 C6 1.855(3) . ?
Si1 C7 1.858(3) . ?
Si1 C5 1.864(3) . ?
S1 C2 1.699(3) . ?
S1 C3 1.713(3) . ?
C1 C2 1.184(4) . ?
C1 C11 1.432(4) . ?
C3 C4 1.189(4) . ?
C11 C12 1.423(5) . ?
C11 C15 1.430(4) . ?
C12 C13 1.409(4) . ?
C13 C14 1.419(5) . ?
C14 C15 1.406(4) . ?
C21 C25 1.400(4) . ?
C21 C22 1.427(5) . ?
C22 C23 1.409(4) . ?
C23 C24 1.404(5) . ?
C24 C25 1.428(5) . ?
