#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005534.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_2005534
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2414
_journal_page_last    	2416
_publ_section_title    	
;
Bis(\h^5^-hydropentalenyl)iron
;
_chemical_formula_moiety    	'[Fe(C~8~H~7~)~2~]'
_chemical_formula_sum    	'C16 H14 Fe'
_chemical_formula_weight    	'262.12'
_symmetry_cell_setting    	Monoclinic
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
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	6.080(2)
_cell_length_b    	13.552(4)
_cell_length_c    	13.882(7)
_cell_angle_alpha    	90.00
_cell_angle_beta    	96.62(2)
_cell_angle_gamma    	90.00
_cell_volume    	1136.2(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.532
_cell_measurement_temperature    	293(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
    Fe 0.933(1) 0.22780(4) 0.02838(2) 0.31986(2) 0.0283(1)
    Fe' 0.067(1) 0.2799(5) 0.0357(3) 0.1784(2) 0.0324(11)
    C1 0.933(1) 0.4451(3) -0.07070(12) 0.26845(11) 0.0330(4)
    C1' 0.933(1) 0.2810(3) 0.16550(12) 0.26151(13) 0.0361(5)
    C2 0.933(1) 0.4832(3) -0.06369(14) 0.37131(13) 0.0403(5)
    C2' 0.933(1) 0.3174(3) 0.16894(13) 0.36417(14) 0.0433(6)
    C3 0.933(1) 0.2822(3) -0.09212(14) 0.40717(13) 0.0445(5)
    C3' 0.933(1) 0.1161(3) 0.14071(15) 0.39846(14) 0.0461(6)
    C4 0.933(1) 0.1205(3) -0.11518(13) 0.32797(13) 0.0405(5)
    C4' 0.933(1) -0.0456(3) 0.11807(14) 0.31799(13) 0.0409(5)
    C5 0.933(1) 0.2237(3) -0.10211(11) 0.24239(11) 0.0336(4)
    C5' 0.933(1) 0.0601(3) 0.13407(12) 0.23317(12) 0.0327(4)
    C6' 0.933(1) 0.0175(3) 0.13539(15) 0.12519(13) 0.0431(5)
    C6A 0.466(1) 0.173(2) -0.1188(16) 0.1356(3) 0.040(2)
    C6B 0.466(1) 0.200(2) -0.1112(14) 0.1359(2) 0.040(2)
    C7' 0.933(1) 0.2297(4) 0.16781(16) 0.09600(15) 0.0531(7)
    C7A 0.466(1) 0.398(2) -0.0950(10) 0.1120(8) 0.053(3)
    C7B 0.466(1) 0.3833(18) -0.0828(9) 0.0944(8) 0.0380(17)
    C8' 0.933(1) 0.3850(3) 0.18602(14) 0.17338(16) 0.0468(6)
    C8A 0.466(1) 0.5575(13) -0.0594(10) 0.1806(4) 0.043(3)
    C8B 0.466(1) 0.5533(15) -0.0644(10) 0.1774(4) 0.045(4)
    H2 0.933(1) 0.614 -0.044 0.408 0.0484
    H2' 0.933(1) 0.448 0.186 0.402 0.0519
    H3 0.933(1) 0.260 -0.095 0.472 0.0534
    H3' 0.933(1) 0.092 0.137 0.463 0.0553
    H4 0.933(1) -0.025 -0.135 0.332 0.0485
    H4' 0.933(1) -0.191 0.097 0.320 0.0490
    H6B 0.466(1) 0.072 -0.134 0.100 0.0482
    H7' 0.933(1) 0.256 0.175 0.032 0.0638
    H7A 0.466(1) 0.432 -0.105 0.049 0.0630
    H7B 0.466(1) 0.398 -0.076 0.029 0.0455
    H8' 0.933(1) 0.529 0.207 0.171 0.0561
    H8A 0.466(1) 0.698 -0.035 0.174 0.0517
    H61 0.466(1) 0.131 -0.186 0.120 0.0487
    H61' 0.933(1) -0.022 0.070 0.100 0.0517
    H62 0.466(1) 0.062 -0.074 0.105 0.0487
    H62' 0.933(1) -0.100 0.181 0.103 0.0517
    H81 0.466(1) 0.618 0.000 0.172 0.0542
    H82 0.466(1) 0.670 -0.113 0.178 0.0542