#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178384 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020658.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_4020658
loop_
_publ_author_name
'Angelica Aguilar-Aguilar'
'Annette D. Allen'
'Eduardo Peña Cabrera'
'Andrei Fedorov'
'Nanyan Fu'
'Huda Henry-Riyad'
'Jörg Leuninger'
'Ulrich Schmid'
'Thomas T. Tidwell'
'Rishi Verma'
_publ_section_title
;
 Ferrocenylketene and Ferrocenyl-1,2-bisketenes:
 Direct Observation and Reactivity Measurements
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9556
_journal_page_last               9561
_journal_paper_doi               10.1021/jo0515677
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H18 Fe O2 Si'
_chemical_formula_sum            'C17 H18 Fe O2 Si'
_chemical_formula_weight         338.25
_chemical_name_common            Ferrocenyl(trimethylsilyl)cyclobutenedione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.83
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.870(1)
_cell_length_b                   20.553(4)
_cell_length_c                   11.365(3)
_cell_measurement_temperature    173(1)
_cell_volume                     1551.3(6)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.448
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe Fe 0.17245(12) 0.73757(4) 0.93850(7) 0.0290(2) Uani 1 1 d . . .
Si Si 0.1301(2) 0.52533(8) 0.72614(16) 0.0367(4) Uani 1 1 d . . .
O2 O 0.2015(7) 0.4512(2) 1.0245(4) 0.0641(15) Uani 1 1 d . . .
O1 O 0.3974(7) 0.5801(2) 1.1822(4) 0.0628(15) Uani 1 1 d . . .
C1 C -0.1119(8) 0.7033(4) 0.9236(7) 0.0503(19) Uani 1 1 d . . .
H1A H -0.1584 0.6604 0.8969 0.061(5) Uiso 1 1 d R . .
C2 C -0.1167(9) 0.7553(5) 0.8494(6) 0.070(3) Uani 1 1 d . . .
H2A H -0.1692 0.7562 0.7625 0.061(5) Uiso 1 1 d R . .
C3 C -0.0379(11) 0.8085(4) 0.9194(9) 0.073(3) Uani 1 1 d . . .
H3A H -0.0252 0.8521 0.8917 0.061(5) Uiso 1 1 d R . .
C4 C 0.0209(9) 0.7878(4) 1.0402(7) 0.054(2) Uani 1 1 d . . .
H4A H 0.0820 0.8141 1.1096 0.061(5) Uiso 1 1 d R . .
C5 C -0.0239(9) 0.7214(3) 1.0420(6) 0.0434(17) Uani 1 1 d . . .
H5A H 0.0003 0.6941 1.1128 0.061(5) Uiso 1 1 d R . .
C6 C 0.3674(8) 0.6641(3) 0.9358(5) 0.0303(13) Uani 1 1 d . . .
C7 C 0.3180(7) 0.6981(3) 0.8207(5) 0.0280(13) Uani 1 1 d . . .
H7A H 0.2549 0.6795 0.7427 0.061(5) Uiso 1 1 d R . .
C8 C 0.3779(8) 0.7638(3) 0.8451(5) 0.0351(13) Uani 1 1 d . . .
H8A H 0.3607 0.7978 0.7855 0.061(5) Uiso 1 1 d R . .
C9 C 0.4634(8) 0.7701(3) 0.9710(6) 0.0438(16) Uani 1 1 d . . .
H9A H 0.5130 0.8098 1.0123 0.061(5) Uiso 1 1 d R . .
C10 C 0.4561(8) 0.7098(3) 1.0276(6) 0.0396(15) Uani 1 1 d . . .
H10A H 0.5018 0.7008 1.1131 0.061(5) Uiso 1 1 d R . .
C11 C 0.3162(8) 0.5984(3) 0.9571(5) 0.0319(14) Uani 1 1 d . . .
C12 C 0.3381(9) 0.5655(3) 1.0783(6) 0.0421(16) Uani 1 1 d . . .
C13 C 0.2432(9) 0.5060(3) 1.0013(6) 0.0461(16) Uani 1 1 d . . .
C14 C 0.2350(8) 0.5443(3) 0.8910(5) 0.0327(14) Uani 1 1 d . . .
C15 C 0.3227(9) 0.5450(3) 0.6431(5) 0.0431(16) Uani 1 1 d . . .
H15A H 0.3647 0.5904 0.6584 0.061(5) Uiso 1 1 calc R . .
H15B H 0.2656 0.5384 0.5557 0.061(5) Uiso 1 1 calc R . .
H15C H 0.4396 0.5164 0.6715 0.061(5) Uiso 1 1 calc R . .
C16 C 0.0699(10) 0.4371(3) 0.7145(6) 0.0529(18) Uani 1 1 d . . .
H16A H 0.0336 0.4240 0.6287 0.061(5) Uiso 1 1 calc R . .
H16B H -0.0433 0.4285 0.7501 0.061(5) Uiso 1 1 calc R . .
H16C H 0.1878 0.4122 0.7587 0.061(5) Uiso 1 1 calc R . .
C17 C -0.1025(9) 0.5743(3) 0.6722(6) 0.0418(16) Uani 1 1 d . . .
H17A H -0.0685 0.6207 0.6792 0.061(5) Uiso 1 1 calc R . .
H17B H -0.1961 0.5644 0.7219 0.061(5) Uiso 1 1 calc R . .
H17C H -0.1659 0.5637 0.5869 0.061(5) 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
Fe C2 2.019(6) . ?
Fe C6 2.024(5) . ?
Fe C3 2.025(7) . ?
Fe C4 2.025(6) . ?
Fe C5 2.031(5) . ?
Fe C10 2.034(6) . ?
Fe C7 2.034(5) . ?
Fe C1 2.043(6) . ?
Fe C8 2.043(5) . ?
Fe C9 2.049(5) . ?
Si C15 1.855(5) . ?
Si C17 1.855(6) . ?
Si C16 1.857(6) . ?
Si C14 1.868(6) . ?
O2 C13 1.208(7) . ?
O1 C12 1.185(7) . ?
C1 C2 1.358(9) . ?
C1 C5 1.378(8) . ?
C2 C3 1.379(10) . ?
C3 C4 1.394(9) . ?
C4 C5 1.401(9) . ?
C6 C10 1.421(7) . ?
C6 C11 1.430(7) . ?
C6 C7 1.446(7) . ?
C7 C8 1.419(7) . ?
C8 C9 1.406(8) . ?
C9 C10 1.403(8) . ?
C11 C14 1.378(7) . ?
C11 C12 1.507(8) . ?
C12 C13 1.548(9) . ?
C13 C14 1.469(8) . ?
