#------------------------------------------------------------------------------
#$Date: 2019-09-11 15:16:49 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062206.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_4062206
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            'C27 H34 Fe2 O4 Si'
_chemical_formula_weight         562.33
_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                 92.313(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.429(3)
_cell_length_b                   10.627(3)
_cell_length_c                   28.228(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2826.2(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.322
_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/n'
_cod_database_code               4062206
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
Fe1 Fe 0.96016(6) 0.20112(5) 0.15557(2) 0.04490(19) Uani 1 1 d . . .
Fe2 Fe 0.81452(6) 0.41311(5) 0.12223(2) 0.04148(19) Uani 1 1 d . . .
Si1 Si 0.85766(16) 0.19049(13) 0.03953(4) 0.0670(4) Uani 1 1 d . . .
C1 C 1.1228(5) 0.2750(5) 0.1466(2) 0.0787(17) Uani 1 1 d . . .
O1 O 1.2339(4) 0.3170(4) 0.14169(19) 0.1317(18) Uani 1 1 d . . .
C2 C 0.9519(6) 0.2590(5) 0.2131(2) 0.0783(16) Uani 1 1 d . . .
O2 O 0.9485(6) 0.2923(4) 0.25254(15) 0.1315(17) Uani 1 1 d . . .
C3 C 0.9714(5) 0.4891(4) 0.10742(18) 0.0657(14) Uani 1 1 d . . .
O3 O 1.0707(4) 0.5442(4) 0.09605(15) 0.1067(14) Uani 1 1 d . . .
C4 C 0.8177(5) 0.4793(4) 0.17907(18) 0.0597(13) Uani 1 1 d . . .
O4 O 0.8135(4) 0.5304(4) 0.21514(13) 0.1022(13) Uani 1 1 d . . .
C5 C 0.6331(4) 0.1570(4) 0.12741(15) 0.0424(10) Uani 1 1 d . . .
C6 C 0.5330(5) 0.0746(4) 0.09600(18) 0.0739(15) Uani 1 1 d . . .
H6A H 0.5710 0.0661 0.0651 0.111 Uiso 1 1 calc R . .
H6B H 0.4412 0.1135 0.0932 0.111 Uiso 1 1 calc R . .
H6C H 0.5245 -0.0070 0.1102 0.111 Uiso 1 1 calc R . .
C7 C 0.5708(4) 0.1695(4) 0.17625(17) 0.0606(13) Uani 1 1 d . . .
H7A H 0.6318 0.2212 0.1961 0.091 Uiso 1 1 calc R . .
H7B H 0.5628 0.0876 0.1903 0.091 Uiso 1 1 calc R . .
H7C H 0.4785 0.2075 0.1731 0.091 Uiso 1 1 calc R . .
C8 C 0.7771(7) 0.0915(5) -0.00945(17) 0.123(3) Uani 1 1 d . . .
H8A H 0.6918 0.0529 0.0010 0.184 Uiso 1 1 calc R . .
H8B H 0.8432 0.0274 -0.0179 0.184 Uiso 1 1 calc R . .
H8C H 0.7550 0.1435 -0.0366 0.184 Uiso 1 1 calc R . .
C9 C 1.0225(6) 0.2612(5) 0.01736(19) 0.111(2) Uani 1 1 d . . .
H9A H 1.0666 0.3126 0.0417 0.166 Uiso 1 1 calc R . .
H9B H 0.9995 0.3120 -0.0100 0.166 Uiso 1 1 calc R . .
H9C H 1.0866 0.1955 0.0089 0.166 Uiso 1 1 calc R . .
C10 C 0.8853(4) 0.1004(4) 0.09520(15) 0.0488(11) Uani 1 1 d . . .
C11 C 0.7826(4) 0.0976(3) 0.13182(14) 0.0412(10) Uani 1 1 d . . .
C12 C 0.8447(4) 0.0365(3) 0.17185(15) 0.0452(11) Uani 1 1 d . . .
H12A H 0.7976 0.0215 0.2016 0.054 Uiso 1 1 calc R . .
C13 C 0.9877(4) 0.0022(4) 0.16281(14) 0.0455(11) Uani 1 1 d . . .
C14 C 1.0100(4) 0.0406(4) 0.11592(16) 0.0549(12) Uani 1 1 d . . .
H14A H 1.0989 0.0288 0.0997 0.066 Uiso 1 1 calc R . .
C15 C 1.0870(5) -0.0743(4) 0.19516(17) 0.0604(13) Uani 1 1 d . . .
C16 C 1.0710(7) -0.0410(6) 0.2466(2) 0.130(3) Uani 1 1 d . . .
H16A H 1.0971 0.0455 0.2517 0.195 Uiso 1 1 calc R . .
H16B H 1.1317 -0.0940 0.2661 0.195 Uiso 1 1 calc R . .
H16C H 0.9742 -0.0531 0.2548 0.195 Uiso 1 1 calc R . .
C17 C 1.0462(8) -0.2114(5) 0.1894(3) 0.176(4) Uani 1 1 d . . .
H17A H 1.1072 -0.2621 0.2097 0.264 Uiso 1 1 calc R . .
H17B H 1.0562 -0.2364 0.1571 0.264 Uiso 1 1 calc R . .
H17C H 0.9495 -0.2227 0.1979 0.264 Uiso 1 1 calc R . .
C18 C 1.2384(5) -0.0556(7) 0.1828(2) 0.161(4) Uani 1 1 d . . .
H18A H 1.2636 0.0314 0.1869 0.241 Uiso 1 1 calc R . .
H18B H 1.2500 -0.0795 0.1503 0.241 Uiso 1 1 calc R . .
H18C H 1.2988 -0.1066 0.2031 0.241 Uiso 1 1 calc R . .
C19 C 0.7357(4) 0.3088(4) 0.06344(14) 0.0488(11) Uani 1 1 d . . .
C20 C 0.6507(4) 0.2845(4) 0.10403(14) 0.0403(10) Uani 1 1 d . . .
C21 C 0.5903(4) 0.4001(4) 0.11828(15) 0.0457(11) Uani 1 1 d . . .
H21A H 0.5287 0.4104 0.1451 0.055 Uiso 1 1 calc R . .
C22 C 0.6337(4) 0.4999(4) 0.08775(14) 0.0453(11) Uani 1 1 d . . .
C23 C 0.7216(4) 0.4424(4) 0.05445(14) 0.0541(12) Uani 1 1 d . . .
H23A H 0.7673 0.4873 0.0288 0.065 Uiso 1 1 calc R . .
C24 C 0.5829(5) 0.6349(4) 0.08827(18) 0.0646(14) Uani 1 1 d . . .
C25 C 0.5330(10) 0.6736(5) 0.1341(3) 0.190(4) Uani 1 1 d . . .
H25A H 0.5019 0.7596 0.1324 0.285 Uiso 1 1 calc R . .
H25B H 0.6088 0.6660 0.1576 0.285 Uiso 1 1 calc R . .
H25C H 0.4553 0.6209 0.1425 0.285 Uiso 1 1 calc R . .
C26 C 0.4629(12) 0.6448(7) 0.0543(4) 0.332(10) Uani 1 1 d . . .
H26A H 0.4276 0.7295 0.0540 0.497 Uiso 1 1 calc R . .
H26B H 0.3892 0.5883 0.0633 0.497 Uiso 1 1 calc R . .
H26C H 0.4930 0.6230 0.0233 0.497 Uiso 1 1 calc R . .
C27 C 0.6915(10) 0.7218(5) 0.0747(4) 0.247(7) Uani 1 1 d . . .
H27A H 0.6552 0.8062 0.0755 0.370 Uiso 1 1 calc R . .
H27B H 0.7194 0.7025 0.0431 0.370 Uiso 1 1 calc R . .
H27C H 0.7723 0.7147 0.0963 0.370 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 C2 1.741(6) . ?
Fe1 C1 1.750(5) . ?
Fe1 C11 2.091(4) . ?
Fe1 C14 2.104(4) . ?
Fe1 C10 2.110(4) . ?
Fe1 C12 2.120(4) . ?
Fe1 C13 2.138(4) . ?
Fe1 Fe2 2.7825(9) . ?
Fe2 C4 1.751(5) . ?
Fe2 C3 1.751(5) . ?
Fe2 C23 2.095(4) . ?
Fe2 C19 2.106(4) . ?
Fe2 C20 2.110(4) . ?
Fe2 C21 2.117(4) . ?
Fe2 C22 2.138(4) . ?
Si1 C19 1.849(4) . ?
Si1 C10 1.850(4) . ?
Si1 C9 1.857(5) . ?
Si1 C8 1.874(5) . ?
C1 O1 1.152(5) . ?
C2 O2 1.170(6) . ?
C3 O3 1.160(5) . ?
C4 O4 1.156(5) . ?
C5 C20 1.520(5) . ?
C5 C7 1.526(5) . ?
C5 C6 1.541(5) . ?
C5 C11 1.544(5) . ?
C10 C14 1.440(5) . ?
C10 C11 1.445(5) . ?
C11 C12 1.410(5) . ?
C12 C13 1.429(5) . ?
C13 C14 1.409(5) . ?
C13 C15 1.517(5) . ?
C15 C18 1.498(6) . ?
C15 C16 1.508(7) . ?
C15 C17 1.514(7) . ?
C19 C20 1.447(5) . ?
C19 C23 1.448(5) . ?
C20 C21 1.419(5) . ?
C21 C22 1.436(5) . ?
C22 C23 1.416(5) . ?
C22 C24 1.513(5) . ?
C24 C27 1.443(8) . ?
C24 C25 1.454(7) . ?
C24 C26 1.457(8) . ?
