data_4060456
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_moiety  'C28 H18 Fe'
_chemical_formula_sum  'C28 H18 Fe'
_chemical_formula_weight  410.27
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  7.810(5)
_cell_length_b  9.956(6)
_cell_length_c  13.205(8)
_cell_angle_alpha  107.540(6)
_cell_angle_beta  101.733(7)
_cell_angle_gamma  100.521(6)
_cell_volume  925.4(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  163(2)
_exptl_crystal_density_diffrn  1.472
_diffrn_ambient_temperature  163(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 0.1980(3) 0.0861(3) 0.3521(2) 0.0340(6) Uani 1 1 d . . .
H1 H 0.1635 0.0377 0.3997 0.041 Uiso 1 1 calc R . .
C2 C 0.1999(3) 0.2331(3) 0.3627(2) 0.0328(6) Uani 1 1 d . . .
H2 H 0.1670 0.3003 0.4187 0.039 Uiso 1 1 calc R . .
C3 C 0.2595(3) 0.2613(3) 0.2749(2) 0.0298(6) Uani 1 1 d . . .
H3 H 0.2736 0.3510 0.2620 0.036 Uiso 1 1 calc R . .
C4 C 0.2943(3) 0.1333(3) 0.2099(2) 0.0275(6) Uani 1 1 d . . .
H4 H 0.3355 0.1220 0.1456 0.033 Uiso 1 1 calc R . .
C5 C 0.2571(3) 0.0247(3) 0.2575(2) 0.0282(6) Uani 1 1 d . . .
H5 H 0.2694 -0.0719 0.2308 0.034 Uiso 1 1 calc R . .
Fe1 Fe 0.45496(4) 0.20244(3) 0.36941(3) 0.02010(12) Uani 1 1 d . . .
C6 C 0.6214(3) 0.1998(3) 0.51043(19) 0.0234(5) Uani 1 1 d . . .
H6 H 0.5857 0.1541 0.5592 0.028 Uiso 1 1 calc R . .
C7 C 0.6244(3) 0.3460(3) 0.5174(2) 0.0267(6) Uani 1 1 d . . .
H7 H 0.5901 0.4146 0.5717 0.032 Uiso 1 1 calc R . .
C8 C 0.6871(3) 0.3719(3) 0.4296(2) 0.0285(6) Uani 1 1 d . . .
H8 H 0.7032 0.4610 0.4158 0.034 Uiso 1 1 calc R . .
C9 C 0.7216(3) 0.2420(2) 0.3660(2) 0.0248(5) Uani 1 1 d . . .
H9 H 0.7632 0.2286 0.3018 0.030 Uiso 1 1 calc R . .
C10 C 0.6823(3) 0.1340(2) 0.41594(18) 0.0205(5) Uani 1 1 d . . .
C11 C 0.6986(3) -0.0135(3) 0.37773(18) 0.0214(5) Uani 1 1 d . . .
C12 C 0.7138(3) -0.1352(3) 0.34459(19) 0.0228(5) Uani 1 1 d . . .
C13 C 0.7384(3) -0.2790(2) 0.29776(19) 0.0222(5) Uani 1 1 d . . .
C14 C 0.9100(3) -0.3035(3) 0.3270(2) 0.0262(5) Uani 1 1 d . . .
H14 H 1.0042 -0.2291 0.3847 0.031 Uiso 1 1 calc R . .
C15 C 0.9443(3) -0.4337(3) 0.2736(2) 0.0255(5) Uani 1 1 d . . .
H15 H 1.0612 -0.4480 0.2957 0.031 Uiso 1 1 calc R . .
C16 C 0.8086(3) -0.5458(2) 0.18692(19) 0.0212(5) Uani 1 1 d . . .
C17 C 0.8432(3) -0.6796(2) 0.1249(2) 0.0243(5) Uani 1 1 d . . .
H17 H 0.9607 -0.6942 0.1432 0.029 Uiso 1 1 calc R . .
C18 C 0.7113(3) -0.7840(2) 0.04151(19) 0.0246(5) Uani 1 1 d . . .
H18 H 0.7394 -0.8695 0.0008 0.029 Uiso 1 1 calc R . .
C19 C 0.5286(3) -0.7703(2) 0.01194(19) 0.0210(5) Uani 1 1 d . . .
C20 C 0.3895(3) -0.8791(3) -0.0730(2) 0.0261(5) Uani 1 1 d . . .
H20 H 0.4150 -0.9654 -0.1147 0.031 Uiso 1 1 calc R . .
C21 C 0.2134(3) -0.8627(3) -0.0976(2) 0.0287(6) Uani 1 1 d . . .
H21 H 0.1199 -0.9393 -0.1541 0.034 Uiso 1 1 calc R . .
C22 C 0.1739(3) -0.7369(3) -0.0410(2) 0.0262(5) Uani 1 1 d . . .
H22 H 0.0538 -0.7270 -0.0591 0.031 Uiso 1 1 calc R . .
C23 C 0.3108(3) -0.6221(2) 0.04419(18) 0.0212(5) Uani 1 1 d . . .
C24 C 0.2769(3) -0.4877(3) 0.10440(19) 0.0235(5) Uani 1 1 d . . .
H24 H 0.1581 -0.4750 0.0876 0.028 Uiso 1 1 calc R . .
C25 C 0.4114(3) -0.3786(3) 0.18487(19) 0.0227(5) Uani 1 1 d . . .
H25 H 0.3847 -0.2905 0.2221 0.027 Uiso 1 1 calc R . .
C26 C 0.5935(3) -0.3928(2) 0.21538(18) 0.0193(5) Uani 1 1 d . . .
C27 C 0.6308(3) -0.5261(2) 0.15896(18) 0.0191(5) Uani 1 1 d . . .
C28 C 0.4892(3) -0.6400(2) 0.07191(18) 0.0198(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0192(13) 0.0449(16) 0.0314(14) 0.0163(13) -0.0005(11) -0.0038(11)
C2 0.0224(13) 0.0393(16) 0.0285(14) 0.0015(12) 0.0030(11) 0.0108(11)
C3 0.0275(14) 0.0275(13) 0.0313(14) 0.0098(11) -0.0017(11) 0.0118(11)
C4 0.0285(14) 0.0285(13) 0.0198(12) 0.0044(10) 0.0020(10) 0.0060(11)
C5 0.0215(13) 0.0232(13) 0.0307(14) 0.0053(11) -0.0035(11) 0.0029(10)
Fe1 0.01817(19) 0.01909(19) 0.02013(18) 0.00495(13) 0.00273(13) 0.00404(13)
C6 0.0175(12) 0.0282(13) 0.0208(12) 0.0069(10) 0.0011(9) 0.0044(10)
C7 0.0218(13) 0.0232(13) 0.0252(12) -0.0038(10) 0.0037(10) 0.0061(10)
C8 0.0234(13) 0.0183(12) 0.0374(15) 0.0073(11) 0.0022(11) 0.0010(10)
C9 0.0193(12) 0.0241(13) 0.0297(13) 0.0097(11) 0.0070(10) 0.0017(10)
C10 0.0165(11) 0.0205(12) 0.0194(11) 0.0035(9) 0.0012(9) 0.0028(9)
C11 0.0180(12) 0.0262(13) 0.0183(11) 0.0083(10) 0.0023(9) 0.0037(10)
C12 0.0214(12) 0.0241(13) 0.0220(12) 0.0093(10) 0.0049(10) 0.0027(10)
C13 0.0261(13) 0.0202(12) 0.0210(12) 0.0078(10) 0.0074(10) 0.0060(10)
C14 0.0227(13) 0.0252(13) 0.0255(12) 0.0076(10) 0.0009(10) 0.0026(10)
C15 0.0183(12) 0.0279(13) 0.0297(13) 0.0106(11) 0.0037(10) 0.0073(10)
C16 0.0206(12) 0.0225(12) 0.0240(12) 0.0122(10) 0.0066(10) 0.0064(10)
C17 0.0230(13) 0.0278(13) 0.0309(13) 0.0152(11) 0.0122(11) 0.0137(10)
C18 0.0316(14) 0.0197(12) 0.0283(13) 0.0101(10) 0.0146(11) 0.0108(10)
C19 0.0226(12) 0.0216(12) 0.0215(12) 0.0104(10) 0.0086(10) 0.0047(10)
C20 0.0331(14) 0.0205(12) 0.0245(12) 0.0076(10) 0.0109(11) 0.0038(10)
C21 0.0292(14) 0.0263(13) 0.0227(12) 0.0069(10) 0.0024(11) -0.0032(11)
C22 0.0183(12) 0.0329(14) 0.0278(13) 0.0154(11) 0.0039(10) 0.0023(10)
C23 0.0215(12) 0.0257(12) 0.0201(11) 0.0130(10) 0.0079(10) 0.0043(10)
C24 0.0190(12) 0.0285(13) 0.0286(13) 0.0154(11) 0.0075(10) 0.0094(10)
C25 0.0246(13) 0.0238(12) 0.0251(12) 0.0118(10) 0.0102(10) 0.0102(10)
C26 0.0193(12) 0.0221(12) 0.0204(11) 0.0114(10) 0.0072(9) 0.0062(9)
C27 0.0197(12) 0.0209(12) 0.0198(11) 0.0105(9) 0.0067(9) 0.0053(9)
C28 0.0186(12) 0.0229(12) 0.0202(11) 0.0119(10) 0.0057(9) 0.0032(9)
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 C5 1.423(4) . ?
C1 C2 1.425(4) . ?
C1 Fe1 2.056(3) . ?
C2 C3 1.417(4) . ?
C2 Fe1 2.058(3) . ?
C3 C4 1.413(3) . ?
C3 Fe1 2.055(3) . ?
C4 C5 1.421(4) . ?
C4 Fe1 2.054(3) . ?
C5 Fe1 2.050(2) . ?
Fe1 C7 2.046(2) . ?
Fe1 C6 2.053(3) . ?
Fe1 C9 2.060(3) . ?
Fe1 C10 2.061(3) . ?
Fe1 C8 2.062(3) . ?
C6 C7 1.427(3) . ?
C6 C10 1.441(3) . ?
C7 C8 1.420(4) . ?
C8 C9 1.420(3) . ?
C9 C10 1.441(3) . ?
C10 C11 1.440(3) . ?
C11 C12 1.195(3) . ?
C12 C13 1.444(3) . ?
C13 C14 1.404(3) . ?
C13 C26 1.427(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.409(3) . ?
C16 C27 1.427(3) . ?
C16 C17 1.443(3) . ?
C17 C18 1.346(3) . ?
C18 C19 1.443(3) . ?
C19 C20 1.398(3) . ?
C19 C28 1.425(3) . ?
C20 C21 1.399(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.416(3) . ?
C23 C28 1.424(3) . ?
C23 C24 1.437(3) . ?
C24 C25 1.359(3) . ?
C25 C26 1.443(3) . ?
C26 C27 1.427(3) . ?
C27 C28 1.438(3) . ?