#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:16:49 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062213.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_4062213
loop_
_publ_author_name
'Wang, Baiquan'
'Zhu, Bolin'
'Zhang, Jianyong'
'Xu, Shansheng'
'Zhou, Xiuzhong'
'Weng, Linhong'
_publ_section_title
;
 Reactions of Doubly Bridged Bis(cyclopentadienes) with Iron Pentacarbonyl
;
_journal_coden_ASTM              ORGND7
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5543
_journal_page_last               5555
_journal_paper_doi               10.1021/om030364a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C17 H14 Fe2 O4 Si'
_chemical_formula_weight         422.07
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.149(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.300(4)
_cell_length_b                   11.905(5)
_cell_length_c                   9.169(4)
_cell_measurement_temperature    273(2)
_cell_volume                     833.1(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.683
_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 

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4062213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.94359(5) 0.14570(3) 0.72302(4) 0.03888(14) Uani 1 1 d . . .
Si1 Si 0.63471(13) 0.2500 0.37218(11) 0.0381(2) Uani 1 2 d S . .
O1 O 1.1110(3) 0.2500 0.5298(3) 0.0482(6) Uani 1 2 d S . .
O2 O 1.2982(3) 0.0624(2) 0.8871(3) 0.0823(8) Uani 1 1 d . . .
O3 O 0.9874(4) 0.2500 1.0253(3) 0.0656(8) Uani 1 2 d S . .
C1 C 1.0372(4) 0.2500 0.6145(4) 0.0373(8) Uani 1 2 d S . .
C2 C 1.1579(4) 0.0955(3) 0.8231(3) 0.0515(7) Uani 1 1 d . . .
C3 C 0.9746(5) 0.2500 0.8937(4) 0.0475(9) Uani 1 2 d S . .
C4 C 0.5862(5) 0.2500 0.6993(5) 0.0489(10) Uani 1 2 d S . .
H4A H 0.4614 0.2500 0.6351 0.059 Uiso 1 2 calc SR . .
H4B H 0.6026 0.2500 0.8101 0.059 Uiso 1 2 calc SR . .
C5 C 0.6689(3) 0.1465(2) 0.6639(3) 0.0429(6) Uani 1 1 d . . .
C6 C 0.7453(4) 0.0548(2) 0.7650(4) 0.0586(8) Uani 1 1 d . . .
H6 H 0.7406 0.0408 0.8686 0.070 Uiso 1 1 calc R . .
C7 C 0.8262(4) -0.0139(2) 0.6887(4) 0.0584(8) Uani 1 1 d . . .
H7 H 0.8874 -0.0846 0.7308 0.070 Uiso 1 1 calc R . .
C8 C 0.7975(3) 0.0320(2) 0.5386(3) 0.0472(7) Uani 1 1 d . . .
H8 H 0.8366 -0.0007 0.4600 0.057 Uiso 1 1 calc R . .
C9 C 0.7005(3) 0.13320(19) 0.5203(3) 0.0388(6) Uani 1 1 d . . .
C10 C 0.7420(6) 0.2500 0.2285(5) 0.0617(12) Uani 1 2 d S . .
H10A H 0.7488 0.1744 0.1947 0.093 Uiso 0.50 1 calc PR . .
H10B H 0.8580 0.2805 0.2783 0.093 Uiso 0.50 1 calc PR . .
H10C H 0.6748 0.2950 0.1382 0.093 Uiso 0.50 1 calc PR . .
C11 C 0.3939(5) 0.2500 0.2591(5) 0.0584(11) Uani 1 2 d S . .
H11A H 0.3614 0.1872 0.1877 0.088 Uiso 0.50 1 calc PR . .
H11B H 0.3593 0.3185 0.1998 0.088 Uiso 0.50 1 calc PR . .
H11C H 0.3364 0.2442 0.3315 0.088 Uiso 0.50 1 calc PR . .
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 C2 1.755(3) . ?
Fe1 C3 1.934(3) . ?
Fe1 C1 1.935(3) . ?
Fe1 C7 2.102(3) . ?
Fe1 C5 2.126(3) . ?
Fe1 C6 2.127(3) . ?
Fe1 C8 2.133(3) . ?
Fe1 C9 2.145(3) . ?
Fe1 Fe1 2.4833(13) 4_565 ?
Si1 C11 1.855(4) . ?
Si1 C10 1.858(4) . ?
Si1 C9 1.869(3) 4_565 ?
Si1 C9 1.869(3) . ?
O1 C1 1.162(4) . ?
O2 C2 1.148(3) . ?
O3 C3 1.169(4) . ?
C1 Fe1 1.935(3) 4_565 ?
C3 Fe1 1.934(3) 4_565 ?
C4 C5 1.506(3) 4_565 ?
C4 C5 1.506(3) . ?
C5 C6 1.411(4) . ?
C5 C9 1.449(4) . ?
C6 C7 1.407(4) . ?
C7 C8 1.411(4) . ?
C8 C9 1.422(3) . ?
