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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000301
loop_
_publ_author_name
'Abboud, K. A.'
'Simonsen, S. H.'
'Pi\'orko, A.'
'Sutherland, R. G.'
_publ_section_title
;Structure of
 (\h^5^-cyclopentadienyl)(1,2,3,4,4a,10a-\h^6^-2-methyldibenzo[<i>b</i>,<i>e</i>][1,4]dioxine)iron(II)
 hexafluorophosphate at 163 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1198
_journal_page_last               1202
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C18 H15 Fe O2 F6 P'
_chemical_formula_sum            'C18 H15 F6 Fe O2 P'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9760(10)
_cell_length_b                   8.959(3)
_cell_length_c                   24.936(8)
_cell_volume                     1759.9(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             936
_[local]_cod_data_source_file    st0468.cif
_[local]_cod_data_source_block   st0468a
_[local]_cod_cif_authors_sg_H-M  P21/c
_[local]_cod_chemical_formula_sum_orig C18H15F6FeO2P
_cod_original_cell_volume        1760.0(10)
_cod_database_code               2000301
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe .36640(6) .18949(5) .16340(2) .02946(13)
P .08859(13) .35356(11) -.14762(4) .0453(3)
F1 .0857(4) .2337(3) -.10150(10) .0789(11)
F2 .0913(3) .4732(3) -.19467(10) .0743(10)
F3 .2893(3) .3506(3) -.13868(12) .0934(12)
F4 .0861(4) .2238(3) -.19089(11) .0866(12)
F5 -.1120(3) .3521(3) -.15857(15) .1035(14)
F6 .0908(6) .4823(3) -.10641(12) .127(2)
O5 .5741(3) .0205(2) .08315(9) .0405(8)
O10 .3468(3) .2486(3) .03666(9) .0438(8)
C1 .1636(4) .1886(4) .10051(13) .0375(10)
C2 .1220(4) .1025(4) .14398(13) .0366(11)
C3 .2361(5) -.0104(4) .16573(14) .0399(11)
C4 .3871(4) -.0364(4) .14506(14) .0372(11)
C4A .4257(4) .0472(3) .10069(13) .0338(10)
C5A .6144(4) .1169(4) .04359(13) .0350(10)
C6 .7705(5) .0983(4) .02683(15) .0449(13)
C7 .8150(6) .1907(5) -.0126(2) .056(2)
C8 .7059(6) .2993(5) -.0356(2) .060(2)
C9 .5501(6) .3164(5) -.01920(15) .0495(13)
C9A .5058(4) .2267(3) .02068(13) .0363(11)
C10A .3127(4) .1599(3) .07832(13) .0351(10)
C11 .4130(5) .4124(4) .1774(2) .0416(12)
C12 .5670(5) .3358(4) .1782(2) .0410(12)
C13 .5777(5) .2272(4) .2194(2) .0433(13)
C14 .4307(5) .2366(4) .24391(14) .0423(12)
C15 .3291(5) .3512(4) .2179(2) .0423(12)
C16 -.0345(5) .1365(5) .1680(2) .0512(15)
H1 .102(4) 1.277(3) .0889(11) ?
H3 .216(4) .939(3) .2009(13) ?
H4 .469(4) .894(4) .1623(13) ?
H6 .827(4) 1.024(4) .0414(14) ?
H7 .914(5) 1.185(4) -.022(2) ?
H8 .737(6) 1.366(5) -.061(2) ?
H9 .479(4) 1.379(3) -.0329(13) ?
H11 .378(4) 1.511(4) .1553(13) ?
H12 .638(5) 1.342(4) .157(2) ?
H13 .665(5) 1.163(4) .2277(15) ?
H14 .405(4) 1.174(3) .2700(13) ?
H15 .233(5) 1.375(4) .2237(15) ?
H16A -.011(5) 1.114(4) .206(2) ?
H16B -.126(5) 1.072(4) .1557(15) ?
H16C -.075(5) 1.250(5) .160(2) ?
_journal_paper_doi 10.1107/S0108270190014111