#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005705.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_2005705
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	3047
_journal_page_last    	3049
_publ_section_title    	
;
Triple-Decker Pentalene Complex of Iron and Cobalt
;
_chemical_formula_iupac    	'[Co Fe (C8 H7) (C10 H15) (C8 H6)]'
_chemical_formula_moiety    	'(C10 H15) Co (C8 H6) Fe (C8 H7)'
_chemical_formula_sum    	'C26 H28 Co Fe'
_chemical_formula_weight    	455.29
_symmetry_cell_setting    	Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
    x,y,z
    1/2-x,-y,1/2+z
    -x,1/2+y,1/2-z
    1/2+x,1/2-y,-z
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	10.745(1)
_cell_length_b    	13.546(2)
_cell_length_c    	14.300(2)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	2081.4(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.453
_cell_measurement_temperature    	294(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    Co 1.000 -0.01867(5) -0.08039(4) 0.52101(4) 0.0335(2)
    Fe 1.000 0.23529(6) 0.10151(4) 0.38651(4) 0.0376(2)
    C1 1.000 -0.2103(4) -0.0917(3) 0.5324(3) 0.0397(14)
    C2 1.000 -0.1712(4) -0.1165(3) 0.4384(3) 0.0433(16)
    C3 1.000 -0.0910(5) -0.1976(4) 0.4448(3) 0.0433(17)
    C4 1.000 -0.0806(4) -0.2242(3) 0.5424(3) 0.0390(14)
    C5 1.000 -0.1572(4) -0.1611(3) 0.5940(3) 0.0350(14)
    C6 1.000 -0.2994(4) -0.0120(3) 0.5589(4) 0.0603(19)
    C7 1.000 -0.2112(5) -0.0645(4) 0.3508(4) 0.069(2)
    C8 1.000 -0.0278(5) -0.2492(4) 0.3651(4) 0.079(2)
    C9 1.000 -0.0062(5) -0.3104(3) 0.5790(4) 0.0617(19)
    C10 1.000 -0.1809(5) -0.1630(4) 0.6980(3) 0.0590(19)
    C11 1.000 0.0704(4) 0.0528(3) 0.4505(3) 0.0330(14)
    C12 1.000 0.0319(4) 0.0631(3) 0.5470(3) 0.0443(16)
    C13 1.000 0.1033(4) -0.0035(3) 0.6004(3) 0.0473(17)
    C14 1.000 0.1701(4) -0.0675(4) 0.5404(3) 0.0430(16)
    C15 1.000 0.1585(4) -0.0282(3) 0.4461(3) 0.0387(14)
    C16 1.000 0.1920(4) -0.0408(3) 0.3504(3) 0.0443(17)
    C17 1.000 0.1241(5) 0.0280(3) 0.2974(3) 0.0510(16)
    C18 1.000 0.0518(4) 0.0874(3) 0.3570(3) 0.0443(17)
    C19 1.000 0.3858(5) 0.1455(3) 0.4647(3) 0.0457(17)
    C20 0.500 0.409(2) 0.1248(19) 0.5653(7) 0.075(10)
    C20' 0.500 0.4075(14) 0.1190(15) 0.5633(8) 0.048(8)
    C21 0.500 0.328(3) 0.1853(18) 0.6232(18) 0.046(7)
    C21' 0.500 0.325(3) 0.181(2) 0.6091(19) 0.068(9)
    C22 0.500 0.259(2) 0.2387(19) 0.5596(7) 0.057(8)
    C22' 0.500 0.2564(17) 0.253(2) 0.5554(8) 0.039(6)
    C23 1.000 0.2951(4) 0.2226(3) 0.4607(3) 0.0413(16)
    C24 1.000 0.2743(5) 0.2477(3) 0.3664(3) 0.0537(18)
    C25 1.000 0.3564(6) 0.1860(4) 0.3128(4) 0.066(2)
    C26 1.000 0.4237(5) 0.1222(4) 0.3723(4) 0.060(2)
    H12 1.000 -0.029 0.106 0.569 0.0534
    H13 1.000 0.106 -0.005 0.665 0.0567
    H14 1.000 0.213 -0.124 0.558 0.0518
    H16 1.000 0.249 -0.087 0.327 0.0533
    H17 1.000 0.127 0.033 0.233 0.0610
    H18 1.000 0.001 0.140 0.339 0.0533
    H20' 0.500 0.462 0.073 0.588 0.0578
    H21 0.500 0.324 0.187 0.688 0.0544
    H21' 0.500 0.329 0.171 0.681 0.0813
    H22 0.500 0.195 0.281 0.577 0.0680
    H24 1.000 0.219 0.295 0.343 0.0644
    H25 1.000 0.364 0.188 0.248 0.0790
    H26 1.000 0.481 0.075 0.354 0.0721
    H61 1.000 -0.303 0.036 0.510 0.0723
    H62 1.000 -0.272 0.019 0.616 0.0723
    H63 1.000 -0.381 -0.040 0.568 0.0723
    H71 1.000 -0.147 -0.070 0.304 0.0825
    H72 1.000 -0.226 0.004 0.364 0.0825
    H73 1.000 -0.287 -0.094 0.328 0.0825
    H81 1.000 -0.036 -0.210 0.309 0.0949
    H82 1.000 -0.066 -0.312 0.355 0.0949
    H83 1.000 0.059 -0.258 0.380 0.0949
    H91 1.000 -0.008 -0.310 0.646 0.0743
    H92 1.000 0.078 -0.305 0.558 0.0743
    H93 1.000 -0.042 -0.371 0.557 0.0743
    H101 1.000 -0.126 -0.209 0.727 0.0710
    H102 1.000 -0.265 -0.182 0.709 0.0710
    H103 1.000 -0.167 -0.099 0.724 0.0710
    H201 0.500 0.393 0.056 0.578 0.0881
    H202 0.500 0.495 0.139 0.580 0.0881
    H221 0.500 0.283 0.320 0.570 0.0471
    H222 0.500 0.167 0.247 0.564 0.0471