#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005109.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_2005109
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1634
_journal_page_last     1636
_publ_section_title
;
Racemic (\a-Ferrocenylphenacyl)triphenylphosphonium Iodide
;
_chemical_formula_iupac     '[Fe (C5 H5) (C31 H25 O P)]I'
_chemical_formula_moiety     'C36 H30 Fe I O P '
_chemical_formula_sum     'C36 H30 Fe I O P'
_chemical_formula_structural
                        '[(C5 H5) Fe (C5 H4) C H (C O C6 H5) (P (C6 H5)3)]+, I-'
_chemical_formula_weight     692.32
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'
_symmetry_space_group_name_H-M     'P b c a'
_cell_length_a     16.949(2)
_cell_length_b     17.907(2)
_cell_length_c     19.662(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5967.7(13)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.541
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
I1 1  .60568(3)  .17123(3)  .01255(2)  .0576(2)
Fe1 1  .90153(6)  .12833(6)  .02802(4)  .0443(3)
P1 1  .75766(10)  .06276(10)  .22992(8)  .0333(4)
O2 1  .8637(3)  -.0511(3)  .1456(3)  .0621(15)
C1 1  .7875(3)  .0611(3)  .1397(3)  .031(2)
C2 1  .8066(4)  -.0205(4)  .1205(3)  .047(2)
C11 1  .8558(4)  .1113(4)  .1226(3)  .037(2)
C12 1  .8505(4)  .1880(3)  .1042(3)  .043(2)
C13 1  .9289(5)  .2153(4)  .0922(3)  .056(2)
C14 1  .9791(5)  .1553(5)  .1020(4)  .062(2)
C15 1  .9372(4)  .0914(4)  .1216(3)  .047(2)
Cp1 .  .9103(5)  .1523(4)  .1085(3)
                                   '-'
C21 1  .8349(5)  .0759(5)  -.0436(3)  .060(2)
C22 1  .8430(6)  .1505(5)  -.0595(4)  .067(3)
C23 1  .9235(6)  .1663(5)  -.0676(3)  .071(3)
C24 1  .9631(5)  .0995(6)  -.0565(4)  .073(3)
C25 1  .9099(6)  .0436(5)  -.0414(4)  .070(3)
Cp2 .  .8949(6)  .1072(5)  -.0537(4)
                                    '-'
C31 1  .7534(5)  -.0620(4)  .0728(3)  .045(2)
C32 1  .7827(5) -0.1256(4)  .0435(3)  .051(2)
C33 1  .7343(6) -0.1655(5)  .0005(4)  .074(3)
C34 1  .6585(7) -0.1444(5)  -.0105(4)  .080(3)
C35 1  .6287(5)  -.0818(5)  .0204(4)  .070(2)
C36 1  .6767(4)  -.0393(4)  .0604(4)  .055(2)
C41 1  .8410(4)  .0554(4)  .2852(3)  .038(2)
C42 1  .8961(4)  .1120(4)  .2853(3)  .046(2)
C43 1  .9606(4)  .1093(5)  .3285(4)  .055(2)
C44 1  .9696(5)  .0488(5)  .3699(4)  .063(2)
C45 1  .9165(5)  -.0075(5)  .3718(4)  .065(2)
C46 1  .8498(4)  -.0046(4)  .3299(4)  .055(2)
C51 1  .6887(4)  -.0115(4)  .2447(3)  .035(2)
C52 1  .7106(4)  -.0865(4)  .2373(3)  .051(2)
C53 1  .6559(5) -0.1433(4)  .2460(4)  .065(2)
C54 1  .5798(5) -0.1253(5)  .2593(4)  .068(3)
C55 1  .5571(4)  -.0526(5)  .2663(4)  .061(2)
C56 1  .6103(5)  .0035(4)  .2601(3)  .046(2)
C61 1  .7112(3)  .1503(3)  .2479(3)  .033(2)
C62 1  .6722(4)  .1907(4)  .1981(3)  .046(2)
C63 1  .6320(4)  .2561(4)  .2149(4)  .055(2)
C64 1  .6305(4)  .2797(4)  .2812(5)  .062(2)
C65 1  .6680(5)  .2397(5)  .3313(4)  .063(2)
C66 1  .7087(4)  .1753(4)  .3154(3)  .053(2)
H1 1  .7421  .0771  .1124  .037
H12 1  .8042  .2156  .1006  .052
H13 1  .9431  .2637  .0803  .067
H14 1 1.0336  .1572  .0964  .075
H15 1  .9584  .0448  .1320  .056
H21 1  .7875  .0512 -0.0356  .072
H22 1  .8019  .1847 -0.0640  .080
H23 1  .9459  .2123 -0.0782  .085
H24 1 1.0175  .0934 -0.0589  .088
H25 1  .9217 -0.0060 -0.0317  .084
H32 1  .8340 -0.1414  .0524  .061
H33 1  .7539 -0.2077 -0.0214  .089
H34 1  .6265 -0.1725 -0.0392  .096
H35 1  .5762 -0.0684  .0141  .084
H36 1  .6579  .0048  .0793  .066
H42 1  .8899  .1523  .2560  .055
H43 1  .9971  .1480  .3293  .066
H44 1 1.0139  .0462  .3978  .076
H45 1  .9242 -0.0479  .4007  .079
H46 1  .8119 -0.0421  .3318  .066
H52 1  .7625 -0.0984  .2264  .062
H53 1  .6712 -0.1930  .2427  .078
H54 1  .5424 -0.1631  .2637  .081
H55 1  .5046 -0.0414  .2754  .073
H56 1  .5941  .0526  .2662  .055
H62 1  .6729  .1742  .1533  .055
H63 1  .6064  .2835  .1814  .066
H64 1  .6038  .3233  .2924  .074
H65 1  .6660  .2562  .3761  .076
H66 1  .7344  .1485  .3493  .064