#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008087.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_2008087
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  58
_journal_page_last  60
_publ_section_title
;
A new polymorph of a carbonyliron complex from tetraphenylhexapentaene:
bis(\m~3~,\h^2^,\s^2^-diphenylallenylidene)octacarbonyltriiron
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Zachara, Janusz'
  'Zimniak, Andrzej'
_chemical_formula_moiety  'C38 H20 Fe3 O8'
_chemical_formula_sum  'C38 H20 Fe3 O8'
_chemical_formula_structural  'Fe3 (C15 H10)2 (CO)8'
_chemical_formula_iupac  '[Fe3 (C15 H10)2 (CO)8]'
_chemical_formula_weight  772.09
_chemical_melting_point  444
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  17.174(3)
_cell_length_b  8.9483(16)
_cell_length_c  22.132(4)
_cell_angle_alpha  90.00
_cell_angle_beta  99.313(13)
_cell_angle_gamma  90.00
_cell_volume  3356.4(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.528
_diffrn_ambient_temperature  293(2)
_refine_ls_wR_factor_obs  0.071
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe1 0.245613(17) 0.35949(3) 0.379025(13) 0.03678(10) Uani d . 1 . . Fe
  Fe2 0.326111(17) 0.39011(4) 0.484419(13) 0.03771(10) Uani d . 1 . . Fe
  Fe3 0.324702(18) 0.14089(4) 0.430547(13) 0.03856(10) Uani d . 1 . . Fe
  C1A 0.20700(14) 0.5443(3) 0.37713(11) 0.0523(6) Uani d . 1 . . C
  O1A 0.18300(15) 0.6627(2) 0.37694(11) 0.0866(7) Uani d . 1 . . O
  C1B 0.19837(14) 0.3134(3) 0.30161(11) 0.0518(6) Uani d . 1 . . C
  O1B 0.17161(13) 0.2879(3) 0.25308(8) 0.0835(7) Uani d . 1 . . O
  C2A 0.25717(15) 0.4811(3) 0.52616(12) 0.0570(7) Uani d . 1 . . C
  O2A 0.21262(12) 0.5404(3) 0.55011(11) 0.0949(8) Uani d . 1 . . O
  C2B 0.38893(14) 0.3078(3) 0.54924(11) 0.0490(6) Uani d . 1 . . C
  O2B 0.42831(13) 0.2548(2) 0.58901(8) 0.0742(6) Uani d . 1 . . O
  C2C 0.38535(16) 0.5549(3) 0.48051(12) 0.0579(7) Uani d . 1 . . C
  O2C 0.42217(16) 0.6581(3) 0.47685(12) 0.0990(8) Uani d . 1 . . O
  C3A 0.42616(16) 0.0816(3) 0.43091(14) 0.0613(7) Uani d . 1 . . C
  O3A 0.48946(13) 0.0481(3) 0.43016(14) 0.1033(9) Uani d . 1 . . O
  C3B 0.28373(15) 0.0489(3) 0.36212(12) 0.0562(6) Uani d . 1 . . C
  O3B 0.25772(14) -0.0156(3) 0.31929(10) 0.0915(7) Uani d . 1 . . O
  C3C 0.30152(17) -0.0128(3) 0.47857(13) 0.0615(7) Uani d . 1 . . C
  O3C 0.28590(18) -0.1115(3) 0.50526(12) 0.1049(9) Uani d . 1 . . O
  C1 0.23845(12) 0.2547(2) 0.45505(9) 0.0374(5) Uani d . 1 . . C
  C2 0.16194(12) 0.2739(2) 0.43207(9) 0.0388(5) Uani d . 1 . . C
  C3 0.08459(12) 0.2758(2) 0.43291(9) 0.0374(5) Uani d . 1 . . C
  C11 0.05092(13) 0.2273(2) 0.48743(10) 0.0394(5) Uani d . 1 . . C
  C12 0.09841(16) 0.1924(3) 0.54250(11) 0.0537(6) Uani d . 1 . . C
  H12 0.1530 0.1981 0.5455 0.056(7) Uiso calc R 1 . . H
  C13 0.0659(2) 0.1494(3) 0.59283(12) 0.0658(8) Uani d . 1 . . C
  H13 0.0985 0.1264 0.6294 0.099(12) Uiso calc R 1 . . H
  C14 -0.0148(2) 0.1404(3) 0.58912(14) 0.0699(8) Uani d . 1 . . C
  H14 -0.0368 0.1119 0.6231 0.088(10) Uiso calc R 1 . . H
  C15 -0.06191(18) 0.1734(4) 0.53555(14) 0.0683(8) Uani d . 1 . . C
  H15 -0.1164 0.1671 0.5329 0.094(11) Uiso calc R 1 . . H
  C16 -0.02982(14) 0.2163(3) 0.48499(12) 0.0515(6) Uani d . 1 . . C
  H16 -0.0631 0.2383 0.4486 0.049(7) Uiso calc R 1 . . H
  C21 0.03005(12) 0.3261(3) 0.37746(10) 0.0398(5) Uani d . 1 . . C
  C22 0.02019(14) 0.2415(3) 0.32484(11) 0.0539(6) Uani d . 1 . . C
  H22 0.0479 0.1523 0.3243 0.056(7) Uiso calc R 1 . . H
  C23 -0.03001(16) 0.2863(4) 0.27282(12) 0.0668(8) Uani d . 1 . . C
  H23 -0.0362 0.2274 0.2377 0.085(10) Uiso calc R 1 . . H
  C24 -0.07048(17) 0.4171(4) 0.27321(15) 0.0730(9) Uani d . 1 . . C
  H24 -0.1037 0.4487 0.2381 0.079(9) Uiso calc R 1 . . H
  C25 -0.06212(19) 0.5016(4) 0.32507(17) 0.0822(10) Uani d . 1 . . C
  H25 -0.0906 0.5899 0.3253 0.100(12) Uiso calc R 1 . . H
  C26 -0.01201(16) 0.4580(3) 0.37721(14) 0.0640(7) Uani d . 1 . . C
  H26 -0.0065 0.5172 0.4122 0.078(10) Uiso calc R 1 . . H
  C4 0.35810(12) 0.3381(2) 0.40672(9) 0.0378(5) Uani d . 1 . . C
  C5 0.35692(12) 0.4055(2) 0.35271(10) 0.0399(5) Uani d . 1 . . C
  C6 0.38736(12) 0.4596(2) 0.30520(10) 0.0398(5) Uani d . 1 . . C
  C31 0.47417(13) 0.4641(2) 0.30578(10) 0.0402(5) Uani d . 1 . . C
  C32 0.52593(13) 0.3791(3) 0.34670(11) 0.0471(5) Uani d . 1 . . C
  H32 0.5063 0.3185 0.3749 0.062(8) Uiso calc R 1 . . H
  C33 0.60580(15) 0.3833(3) 0.34620(13) 0.0587(7) Uani d . 1 . . C
  H33 0.6395 0.3249 0.3737 0.062(8) Uiso calc R 1 . . H
  C34 0.63598(15) 0.4727(3) 0.30554(14) 0.0634(7) Uani d . 1 . . C
  H34 0.6901 0.4752 0.3052 0.081(9) Uiso calc R 1 . . H
  C35 0.58589(16) 0.5584(3) 0.26531(14) 0.0653(7) Uani d . 1 . . C
  H35 0.6062 0.6197 0.2377 0.071(9) Uiso calc R 1 . . H
  C36 0.50533(15) 0.5547(3) 0.26520(12) 0.0548(6) Uani d . 1 . . C
  H36 0.4720 0.6136 0.2376 0.070(9) Uiso calc R 1 . . H
  C41 0.33431(13) 0.5115(3) 0.24925(10) 0.0426(5) Uani d . 1 . . C
  C42 0.33527(17) 0.4391(3) 0.19404(11) 0.0597(7) Uani d . 1 . . C
  H42 0.3715 0.3627 0.1919 0.089(11) Uiso calc R 1 . . H
  C43 0.28348(19) 0.4784(4) 0.14242(15) 0.0780(9) Uani d . 1 . . C
  H43 0.2841 0.4267 0.1060 0.114(13) Uiso calc R 1 . . H
  C44 0.23173(18) 0.5912(4) 0.14402(16) 0.0780(9) Uani d . 1 . . C
  H44 0.1971 0.6172 0.1088 0.080(10) Uiso calc R 1 . . H
  C45 0.23029(16) 0.6665(4) 0.19690(17) 0.0760(10) Uani d . 1 . . C
  H45 0.1948 0.7446 0.1978 0.097(11) Uiso calc R 1 . . H
  C46 0.28184(15) 0.6276(3) 0.25004(14) 0.0585(7) Uani d . 1 . . C
  H46 0.2807 0.6804 0.2861 0.048(7) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe1 0.03113(16) 0.04529(19) 0.03377(16) -0.00044(13) 0.00475(12)
  -0.00022(13)
  Fe2 0.03332(16) 0.04528(19) 0.03437(16) -0.00148(13) 0.00497(12)
  -0.00665(13)
  Fe3 0.03625(17) 0.04162(19) 0.03756(17) 0.00253(13) 0.00521(12) -0.00309(13)
  C1A 0.0465(13) 0.0619(17) 0.0520(14) 0.0064(13) 0.0189(11) 0.0038(12)
  O1A 0.1013(17) 0.0649(14) 0.1030(17) 0.0326(13) 0.0453(14) 0.0127(12)
  C1B 0.0465(13) 0.0630(16) 0.0457(14) -0.0113(12) 0.0065(11) 0.0029(12)
  O1B 0.0855(14) 0.1176(18) 0.0416(10) -0.0402(14) -0.0071(10) -0.0033(11)
  C2A 0.0439(13) 0.0684(17) 0.0588(15) -0.0037(13) 0.0086(12) -0.0208(14)
  O2A 0.0657(13) 0.1145(19) 0.1105(18) 0.0063(13) 0.0326(13) -0.0517(16)
  C2B 0.0489(13) 0.0537(14) 0.0436(13) -0.0035(12) 0.0052(11) -0.0086(12)
  O2B 0.0839(14) 0.0805(14) 0.0511(11) 0.0135(12) -0.0102(10) 0.0035(10)
  C2C 0.0607(16) 0.0582(16) 0.0569(15) -0.0104(14) 0.0157(12) -0.0128(13)
  O2C 0.114(2) 0.0722(15) 0.118(2) -0.0427(15) 0.0428(16) -0.0183(14)
  C3A 0.0494(15) 0.0516(15) 0.0835(19) 0.0111(13) 0.0123(13) 0.0097(14)
  O3A 0.0549(13) 0.0867(17) 0.173(3) 0.0262(12) 0.0319(14) 0.0296(17)
  C3B 0.0583(15) 0.0550(16) 0.0544(15) 0.0032(13) 0.0063(12) -0.0099(13)
  O3B 0.1040(17) 0.0880(16) 0.0735(14) 0.0026(14) -0.0132(12) -0.0388(13)
  C3C 0.0777(19) 0.0511(16) 0.0606(16) 0.0004(14) 0.0253(14) -0.0056(13)
  O3C 0.162(3) 0.0642(14) 0.1049(19) -0.0060(15) 0.0696(19) 0.0169(14)
  C1 0.0364(11) 0.0436(12) 0.0317(10) -0.0003(9) 0.0047(8) 0.0003(9)
  C2 0.0388(11) 0.0428(12) 0.0352(11) -0.0017(10) 0.0069(9) -0.0022(9)
  C3 0.0334(11) 0.0369(12) 0.0416(11) -0.0007(9) 0.0049(9) -0.0021(9)
  C11 0.0423(12) 0.0348(11) 0.0421(11) 0.0010(9) 0.0103(9) -0.0039(9)
  C12 0.0547(15) 0.0591(15) 0.0481(13) 0.0094(13) 0.0106(11) 0.0036(12)
  C13 0.093(2) 0.0594(17) 0.0476(15) 0.0171(16) 0.0195(15) 0.0100(13)
  C14 0.097(2) 0.0570(17) 0.0667(19) -0.0032(16) 0.0461(18) 0.0004(14)
  C15 0.0614(18) 0.079(2) 0.0720(19) -0.0172(15) 0.0324(15) -0.0101(16)
  C16 0.0445(13) 0.0587(15) 0.0530(14) -0.0071(12) 0.0128(11) -0.0050(12)
  C21 0.0314(10) 0.0415(12) 0.0464(12) -0.0037(9) 0.0065(9) 0.0054(10)
  C22 0.0457(13) 0.0660(17) 0.0482(14) 0.0064(12) 0.0018(11) -0.0005(13)
  C23 0.0593(17) 0.091(2) 0.0468(15) -0.0052(16) -0.0013(12) 0.0044(15)
  C24 0.0556(16) 0.088(2) 0.0684(19) -0.0052(16) -0.0095(14) 0.0359(18)
  C25 0.078(2) 0.0571(19) 0.101(3) 0.0140(16) -0.0160(18) 0.0190(18)
  C26 0.0630(17) 0.0491(15) 0.0741(19) 0.0095(13) -0.0060(14) 0.0013(14)
  C4 0.0293(10) 0.0463(13) 0.0377(11) 0.0015(9) 0.0051(8) -0.0061(9)
  C5 0.0349(11) 0.0437(12) 0.0411(11) -0.0008(9) 0.0066(9) -0.0063(10)
  C6 0.0417(12) 0.0388(12) 0.0406(11) 0.0001(10) 0.0115(9) -0.0046(9)
  C31 0.0416(12) 0.0405(12) 0.0399(11) -0.0015(10) 0.0113(9) -0.0069(10)
  C32 0.0445(13) 0.0494(14) 0.0483(13) -0.0024(11) 0.0102(10) -0.0022(11)
  C33 0.0461(14) 0.0642(17) 0.0640(16) 0.0069(13) 0.0032(12) -0.0040(14)
  C34 0.0423(14) 0.0713(19) 0.0795(19) -0.0055(13) 0.0189(13) -0.0101(16)
  C35 0.0543(16) 0.0703(18) 0.0765(19) -0.0072(14) 0.0263(14) 0.0075(16)
  C36 0.0485(14) 0.0593(16) 0.0591(15) -0.0020(12) 0.0166(12) 0.0104(13)
  C41 0.0380(11) 0.0449(13) 0.0461(12) -0.0015(10) 0.0106(9) 0.0048(10)
  C42 0.0665(17) 0.0626(17) 0.0478(14) 0.0132(14) 0.0027(12) 0.0003(13)
  C43 0.086(2) 0.083(2) 0.0581(18) 0.0055(19) -0.0104(15) 0.0041(17)
  C44 0.0571(17) 0.094(2) 0.077(2) -0.0003(17) -0.0066(16) 0.0255(19)
  C45 0.0463(15) 0.072(2) 0.113(3) 0.0192(15) 0.0249(16) 0.040(2)
  C46 0.0569(15) 0.0535(15) 0.0714(17) 0.0078(13) 0.0293(13) 0.0114(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe1 Fe2 . 2.5266(6) yes
  Fe1 Fe3 . 2.5437(5) yes
  Fe2 Fe3 . 2.5271(6) yes
  Fe1 C1 . 1.947(2) yes
  Fe1 C4 . 1.939(2) yes
  Fe1 C2 . 2.139(2) yes
  Fe1 C5 . 2.127(2) yes
  Fe2 C1 . 1.960(2) yes
  Fe2 C4 . 1.945(2) yes
  Fe3 C1 . 1.946(2) yes
  Fe3 C4 . 1.954(2) yes
  Fe1 C1A . 1.780(3) yes
  Fe1 C1B . 1.821(3) yes
  Fe2 C2A . 1.809(3) yes
  Fe2 C2B . 1.807(3) yes
  Fe2 C2C . 1.802(3) yes
  Fe3 C3A . 1.820(3) yes
  Fe3 C3B . 1.767(3) yes
  Fe3 C3C . 1.821(3) yes
  C1A O1A . 1.136(3) no
  C1B O1B . 1.121(3) no
  C2A O2A . 1.131(3) no
  C2B O2B . 1.125(3) no
  C2C O2C . 1.129(3) no
  C3A O3A . 1.130(3) no
  C3B O3B . 1.138(3) no
  C3C O3C . 1.120(3) no
  C1 C2 . 1.341(3) yes
  C2 C3 . 1.331(3) yes
  C3 C11 . 1.485(3) no
  C3 C21 . 1.488(3) no
  C11 C16 . 1.382(3) no
  C11 C12 . 1.388(3) no
  C12 C13 . 1.379(4) no
  C12 H12 . 0.9300 no
  C13 C14 . 1.377(4) no
  C13 H13 . 0.9300 no
  C14 C15 . 1.355(4) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.379(4) no
  C15 H15 . 0.9300 no
  C16 H16 . 0.9300 no
  C21 C22 . 1.377(3) no
  C21 C26 . 1.383(3) no
  C22 C23 . 1.382(3) no
  C22 H22 . 0.9300 no
  C23 C24 . 1.362(4) no
  C23 H23 . 0.9300 no
  C24 C25 . 1.362(5) no
  C24 H24 . 0.9300 no
  C25 C26 . 1.380(4) no
  C25 H25 . 0.9300 no
  C26 H26 . 0.9300 no
  C4 C5 . 1.336(3) yes
  C5 C6 . 1.338(3) yes
  C6 C41 . 1.488(3) no
  C6 C31 . 1.489(3) no
  C31 C36 . 1.381(3) no
  C31 C32 . 1.388(3) no
  C32 C33 . 1.374(3) no
  C32 H32 . 0.9300 no
  C33 C34 . 1.367(4) no
  C33 H33 . 0.9300 no
  C34 C35 . 1.369(4) no
  C34 H34 . 0.9300 no
  C35 C36 . 1.383(4) no
  C35 H35 . 0.9300 no
  C36 H36 . 0.9300 no
  C41 C46 . 1.378(3) no
  C41 C42 . 1.386(3) no
  C42 C43 . 1.375(4) no
  C42 H42 . 0.9300 no
  C43 C44 . 1.349(5) no
  C43 H43 . 0.9300 no
  C44 C45 . 1.354(5) no
  C44 H44 . 0.9300 no
  C45 C46 . 1.397(4) no
  C45 H45 . 0.9300 no
  C46 H46 . 0.9300 no
_cod_database_code 2008087