#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178524 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062889.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_4062889
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049739y
_journal_year                    2004
_chemical_formula_sum            'C18 H10 Fe2 O6'
_chemical_formula_weight         433.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.767(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6460(9)
_cell_length_b                   6.0060(7)
_cell_length_c                   20.4780(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1666.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.729
_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/a'
_cod_database_code               4062889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61488(3) 0.54426(9) 0.12592(2) 0.03484(16) Uani 1 d . . .
Fe2 Fe 0.83987(4) 0.51163(7) 0.37953(2) 0.03436(16) Uani 1 d . . .
C7 C 0.8389(2) 0.3143(5) 0.24908(16) 0.0364(8) Uani 1 d . . .
H7 H 0.8498 0.2136 0.2162 0.044 Uiso 1 calc R . .
C8 C 0.7926(2) 0.5074(5) 0.23439(15) 0.0311(7) Uani 1 d . . .
C9 C 0.7571(2) 0.5798(6) 0.16786(16) 0.0339(7) Uani 1 d . . .
C10 C 0.7159(2) 0.7903(6) 0.14655(17) 0.0403(8) Uani 1 d . . .
H10 H 0.7090 0.9131 0.1733 0.048 Uiso 1 calc R . .
C11 C 0.6877(2) 0.7801(7) 0.07798(17) 0.0473(9) Uani 1 d . . .
H11 H 0.6592 0.8953 0.0520 0.057 Uiso 1 calc R . .
C12 C 0.7098(2) 0.5681(7) 0.05581(17) 0.0482(9) Uani 1 d . . .
H12 H 0.6982 0.5179 0.0126 0.058 Uiso 1 calc R . .
C13 C 0.7525(2) 0.4433(7) 0.10991(16) 0.0410(8) Uani 1 d . . .
H13 H 0.7742 0.2968 0.1084 0.049 Uiso 1 calc R . .
C14 C 0.5384(3) 0.4155(10) 0.1957(2) 0.0747(16) Uani 1 d . . .
H14 H 0.5653 0.3811 0.2384 0.090 Uiso 1 calc R . .
C15 C 0.4971(3) 0.6175(9) 0.1741(3) 0.0713(14) Uani 1 d . . .
H15 H 0.4913 0.7425 0.2002 0.086 Uiso 1 calc R . .
C16 C 0.4662(3) 0.6027(8) 0.1080(2) 0.0646(12) Uani 1 d . . .
H16 H 0.4359 0.7156 0.0818 0.077 Uiso 1 calc R . .
C17 C 0.4876(3) 0.3922(8) 0.0870(2) 0.0603(11) Uani 1 d . . .
H17 H 0.4745 0.3396 0.0441 0.072 Uiso 1 calc R . .
C18 C 0.5319(3) 0.2714(7) 0.1404(3) 0.0667(13) Uani 1 d . . .
H18 H 0.5532 0.1244 0.1400 0.080 Uiso 1 calc R . .
O1 O 0.6479(2) 0.2877(5) 0.37667(15) 0.0731(9) Uani 1 d . . .
O2 O 0.9406(2) 0.2571(5) 0.49232(15) 0.0798(10) Uani 1 d . . .
O3 O 0.7780(2) 0.9025(5) 0.45395(14) 0.0712(9) Uani 1 d . . .
O4 O 1.03023(18) 0.6857(5) 0.34647(15) 0.0615(8) Uani 1 d . . .
O5 O 0.91644(19) 0.0966(4) 0.33561(13) 0.0533(7) Uani 1 d . . .
O6 O 0.73327(18) 0.8211(4) 0.28884(11) 0.0476(6) Uani 1 d . . .
C1 C 0.7214(3) 0.3744(6) 0.37846(17) 0.0439(9) Uani 1 d . . .
C2 C 0.9006(3) 0.3554(6) 0.45060(19) 0.0487(9) Uani 1 d . . .
C3 C 0.8031(3) 0.7556(6) 0.42564(17) 0.0460(9) Uani 1 d . . .
C4 C 0.9565(3) 0.6259(6) 0.35974(17) 0.0398(8) Uani 1 d . . .
C5 C 0.8723(2) 0.2650(5) 0.31835(17) 0.0375(8) Uani 1 d . . .
C6 C 0.7783(2) 0.6488(5) 0.29341(15) 0.0331(7) Uani 1 d . . .
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 C14 2.020(4) . ?
Fe1 C18 2.033(4) . ?
Fe1 C13 2.037(3) . ?
Fe1 C10 2.032(3) . ?
Fe1 C15 2.031(4) . ?
Fe1 C9 2.039(3) . ?
Fe1 C17 2.040(4) . ?
Fe1 C11 2.047(3) . ?
Fe1 C12 2.049(3) . ?
Fe1 C16 2.049(4) . ?
Fe2 C1 1.813(4) . ?
Fe2 C4 1.822(4) . ?
Fe2 C3 1.844(4) . ?
Fe2 C2 1.844(4) . ?
Fe2 C5 2.022(3) . ?
Fe2 C6 2.036(3) . ?
C7 C8 1.338(4) . ?
C7 C5 1.468(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.457(4) . ?
C8 C6 1.508(4) . ?
C9 C10 1.431(5) . ?
C9 C13 1.437(5) . ?
C10 C11 1.413(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.388(7) . ?
C14 C18 1.419(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O1 C1 1.127(4) . ?
O2 C2 1.125(4) . ?
O3 C3 1.131(4) . ?
O4 C4 1.132(4) . ?
O5 C5 1.208(4) . ?
O6 C6 1.201(4) . ?
