#------------------------------------------------------------------------------
#$Date: 2018-08-17 01:36:00 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060457.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_4060457
loop_
_publ_author_name
'Cuffe, Laurence'
'Hudson, Richard D. A.'
'Gallagher, John F.'
'Jennings, Sarah'
'McAdam, C. John'
'Connelly, Rosamond B. T.'
'Manning, Anthony R.'
'Robinson, Brian. H.'
'Simpson, Jim'
_publ_section_title
;
 Synthesis, Structure, and Redox Chemistry of Ethenyl and Ethynyl
 Ferrocene Polyaromatic Dyads
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2051
_journal_page_last               2060
_journal_paper_doi               10.1021/om0492653
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C32 H20 Fe'
_chemical_formula_sum            'C32 H20 Fe'
_chemical_formula_weight         460.33
_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                 99.609(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.421(1)
_cell_length_b                   10.868(1)
_cell_length_c                   17.2066(16)
_cell_measurement_temperature    158(2)
_cell_volume                     2105.8(3)
_diffrn_ambient_temperature      158(2)
_exptl_crystal_density_diffrn    1.452
_cod_duplicate_entry             1100889
_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/c'
_cod_database_code               4060457
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
C1 C 0.6204(8) 0.4384(7) 0.2668(4) 0.085(2) Uani 1 1 d . . .
H1 H 0.6942 0.4159 0.2978 0.102 Uiso 1 1 calc R . .
C2 C 0.5460(7) 0.5297(7) 0.2847(4) 0.079(2) Uani 1 1 d . . .
H2 H 0.5594 0.5805 0.3302 0.095 Uiso 1 1 calc R . .
C3 C 0.4486(6) 0.5353(8) 0.2255(5) 0.092(2) Uani 1 1 d . . .
H3 H 0.3840 0.5909 0.2233 0.110 Uiso 1 1 calc R . .
C4 C 0.4609(7) 0.4453(8) 0.1691(5) 0.096(3) Uani 1 1 d . . .
H4 H 0.4061 0.4291 0.1223 0.115 Uiso 1 1 calc R . .
C5 C 0.5682(8) 0.3832(7) 0.1940(4) 0.091(2) Uani 1 1 d . . .
H5 H 0.5999 0.3174 0.1677 0.109 Uiso 1 1 calc R . .
Fe1 Fe 0.59609(6) 0.56551(7) 0.17901(4) 0.0498(3) Uani 1 1 d . . .
C6 C 0.7579(5) 0.6351(6) 0.1678(3) 0.0640(15) Uani 1 1 d . . .
H6 H 0.8324 0.6116 0.1973 0.077 Uiso 1 1 calc R . .
C7 C 0.6832(7) 0.7297(6) 0.1870(4) 0.078(2) Uani 1 1 d . . .
H7 H 0.6988 0.7814 0.2321 0.094 Uiso 1 1 calc R . .
C8 C 0.5833(7) 0.7345(6) 0.1290(4) 0.0751(18) Uani 1 1 d . . .
H8 H 0.5190 0.7903 0.1276 0.090 Uiso 1 1 calc R . .
C9 C 0.5927(5) 0.6437(5) 0.0728(3) 0.0628(14) Uani 1 1 d . . .
H9 H 0.5359 0.6271 0.0270 0.075 Uiso 1 1 calc R . .
C10 C 0.7007(5) 0.5810(5) 0.0956(3) 0.0550(12) Uani 1 1 d . . .
C11 C 0.7468(5) 0.4812(5) 0.0549(3) 0.0625(13) Uani 1 1 d . . .
C12 C 0.7882(5) 0.3976(6) 0.0207(3) 0.0658(14) Uani 1 1 d . . .
C13 C 0.8345(4) 0.2956(5) -0.0165(3) 0.0525(11) Uani 1 1 d . . .
C14 C 0.9304(5) 0.3119(5) -0.0544(3) 0.0543(12) Uani 1 1 d . . .
H14 H 0.9639 0.3917 -0.0560 0.065 Uiso 1 1 calc R . .
C15 C 0.9791(5) 0.2155(5) -0.0900(3) 0.0558(12) Uani 1 1 d . . .
H15 H 1.0449 0.2309 -0.1158 0.067 Uiso 1 1 calc R . .
C16 C 0.9346(4) 0.0954(4) -0.0895(3) 0.0439(10) Uani 1 1 d . . .
C17 C 0.9877(4) -0.0081(5) -0.1270(3) 0.0459(10) Uani 1 1 d . . .
C18 C 1.0831(5) 0.0064(6) -0.1661(3) 0.0605(13) Uani 1 1 d . . .
H18 H 1.1173 0.0856 -0.1688 0.073 Uiso 1 1 calc R . .
C19 C 1.1298(5) -0.0929(7) -0.2015(4) 0.0731(17) Uani 1 1 d . . .
H19 H 1.1939 -0.0790 -0.2292 0.088 Uiso 1 1 calc R . .
C20 C 1.0875(5) -0.2085(6) -0.1982(3) 0.0636(14) Uani 1 1 d . . .
H20 H 1.1226 -0.2748 -0.2221 0.076 Uiso 1 1 calc R . .
C21 C 0.9894(4) -0.2299(5) -0.1584(3) 0.0521(12) Uani 1 1 d . . .
C22 C 0.9423(5) -0.3491(5) -0.1527(3) 0.0615(14) Uani 1 1 d . . .
H22 H 0.9771 -0.4173 -0.1749 0.074 Uiso 1 1 calc R . .
C23 C 0.8476(5) -0.3666(5) -0.1157(4) 0.0651(15) Uani 1 1 d . . .
H23 H 0.8153 -0.4468 -0.1134 0.078 Uiso 1 1 calc R . .
C24 C 0.7968(4) -0.2675(5) -0.0809(3) 0.0564(12) Uani 1 1 d . . .
H24 H 0.7309 -0.2823 -0.0550 0.068 Uiso 1 1 calc R . .
C25 C 0.8403(4) -0.1484(4) -0.0833(3) 0.0432(10) Uani 1 1 d . . .
C26 C 0.7888(4) -0.0452(4) -0.0455(3) 0.0444(10) Uani 1 1 d . . .
C27 C 0.6958(5) -0.0626(5) -0.0046(3) 0.0594(13) Uani 1 1 d . . .
H27 H 0.6644 -0.1430 -0.0012 0.071 Uiso 1 1 calc R . .
C28 C 0.6470(5) 0.0348(6) 0.0320(4) 0.0664(15) Uani 1 1 d . . .
H28 H 0.5844 0.0196 0.0609 0.080 Uiso 1 1 calc R . .
C29 C 0.6888(4) 0.1531(5) 0.0267(3) 0.0576(13) Uani 1 1 d . . .
H29 H 0.6531 0.2196 0.0499 0.069 Uiso 1 1 calc R . .
C30 C 0.7853(4) 0.1746(5) -0.0138(3) 0.0473(10) Uani 1 1 d . . .
C31 C 0.8366(4) 0.0753(4) -0.0502(3) 0.0428(10) Uani 1 1 d . . .
C32 C 0.9389(4) -0.1281(4) -0.1233(2) 0.0427(10) Uani 1 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
C1 C2 1.374(11) . ?
C1 C5 1.427(10) . ?
C1 Fe1 2.032(7) . ?
C2 C3 1.379(10) . ?
C2 Fe1 2.033(6) . ?
C3 C4 1.401(10) . ?
C3 Fe1 2.008(6) . ?
C4 C5 1.402(12) . ?
C4 Fe1 2.009(6) . ?
C5 Fe1 2.031(7) . ?
Fe1 C9 2.010(5) . ?
Fe1 C10 2.022(5) . ?
Fe1 C8 2.023(6) . ?
Fe1 C6 2.036(5) . ?
Fe1 C7 2.037(6) . ?
C6 C7 1.410(9) . ?
C6 C10 1.430(8) . ?
C7 C8 1.386(10) . ?
C8 C9 1.399(8) . ?
C9 C10 1.406(8) . ?
C10 C11 1.437(8) . ?
C11 C12 1.221(8) . ?
C12 C13 1.425(8) . ?
C13 C14 1.376(7) . ?
C13 C30 1.434(7) . ?
C14 C15 1.377(7) . ?
C15 C16 1.400(7) . ?
C16 C31 1.417(6) . ?
C16 C17 1.477(7) . ?
C17 C18 1.381(7) . ?
C17 C32 1.424(7) . ?
C18 C19 1.389(9) . ?
C19 C20 1.351(9) . ?
C20 C21 1.426(8) . ?
C21 C22 1.412(8) . ?
C21 C32 1.427(7) . ?
C22 C23 1.357(8) . ?
C23 C24 1.404(8) . ?
C24 C25 1.391(7) . ?
C25 C32 1.431(6) . ?
C25 C26 1.468(6) . ?
C26 C27 1.382(7) . ?
C26 C31 1.427(6) . ?
C27 C28 1.395(8) . ?
C28 C29 1.380(8) . ?
C29 C30 1.419(7) . ?
C30 C31 1.422(7) . ?
