#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010357.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_2010357
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  26
_journal_page_last  29
loop_
_publ_author_name
  'Piorko, A.'
  'Christie, S.'
  'Zaworotko, M.J.'
_chemical_formula_moiety  'C17 H13 Fe O2 , P F6'
_chemical_formula_sum  'C17 H13 F6 Fe O2 P'
_chemical_formula_weight  450.10
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  11.0301(14)
_cell_length_b  13.7114(8)
_cell_length_c  11.6012(12)
_cell_angle_alpha  90.
_cell_angle_beta  108.603(6)
_cell_angle_gamma  90.
_cell_volume  1662.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  290
_exptl_crystal_density_diffrn  1.80
_refine_ls_R_factor_obs  0.061
_refine_ls_wR_factor_obs  0.061
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Fe .36010(9) .80092(6) .10488(7)
  P .7999(2)  .53409(14) .07874(18)
  F(1) .8369(7) .4313(4) .1312(5)
  F(2) .8083(10) .5798(5) .1989(5)
  F(3) .6587(3) .5046(4) .0558(7)
  F(4) .7817(7) .4890(4) -.0483(5)
  F(5) .9330(5) .5658(5) .0965(11)
  F(6) .7550(6) .6348(3) .0195(5)
  O(5) .0886(4) .8765(3) -.0618(4)
  O(10) .2475(4) 1.0132(3) .1048(4)
  C(1) .3316(6) .8856(5) .2441(5)
  C(2) .3346(7) .7856(5) .2744(6)
  C(3) .2574(7) .7177(5) .1923(6)
  C(4) .1737(6) .7489(4) .0776(6)
  C(4a) .1688(6) .8486(4) .0496(6)
  C(5a) .0940(6) .9746(4) -.0912(6)
  C(6) .0161(6) 1.0036(5) -.2046(6)
  C(7) .0185(7) 1.1022(5) -.2363(6)
  C(8) .0975(7) 1.1682(5) -.1570(7)
  C(9) .1729(6) 1.1371(4) -.0453(6)
  C(9a) .1703(6) 1.0405(4) -.0125(5)
  C(10a) .2463(6) .9168(4) .1321(6)
  Cp(1) .4328(9) .8562(6) -.0223(8)
  Cp(2) .5262(7) .8600(6) .0929(8)
  Cp(3) .5483(7) .7652(7) .1368(7)
  Cp(4) .4693(8) .7017(5) .0495(8)
  Cp(5) .3983(8) .7581(7) -.0484(7)
  H(1) .395 .938 .306
  H(2) .398 .760 .364
  H(3) .262 .641 .217
  H(4) .115 .696 .013
  H(6) -.046 .952 -.268
  H(7) -.044 1.125 -.327
  H(8) .097 1.244 -.187
  H(9) .235 1.189 .019
  H(Cp1) .395 .918 -.082
  H(Cp2) .575 .925 .140
  H(Cp3) .616 .743 .226
  H(Cp4) .466 .622 .058
  H(Cp5) .326 .730 -.131
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe C(1) 2.093(6) yes
  Fe C(2) 2.084(6) yes
  Fe C(3) 2.085(6) yes
  Fe C(4) 2.103(6) yes
  Fe C(4a) 2.104(6) yes
  Fe C(10a) 2.110(6) yes
  Fe Cp(1) 2.037(7) yes
  Fe Cp(2) 2.048(7) yes
  Fe Cp(3) 2.048(7) yes
  Fe Cp(4) 2.051(7) yes
  Fe Cp(5) 2.041(7) yes
  Cp(1) Cp(5) 1.405(13) yes
  Cp(1) Cp(2) 1.404(13) yes
  Cp(2) Cp(3) 1.389(13) yes
  Cp(3) Cp(4) 1.407(13) yes
  Cp(4) Cp(5) 1.391(13) yes
  P F(1) 1.538(5) yes
  P F(2) 1.505(5) yes
  P F(3) 1.548(6) yes
  P F(4) 1.551(5) yes
  P F(5) 1.481(6) yes
  P F(6) 1.552(5) yes
  C(1) C(2) 1.413(9) yes
  C(2) C(3) 1.408(10) yes
  C(3) C(4) 1.423(10) yes
  C(4) C(4a) 1.402(9) yes
  C(4a) C(10a) 1.414(9) yes
  C(1) C(10a) 1.406(9) yes
  O(5) C(4a) 1.368(7) yes
  O(5) C(5a) 1.393(7) yes
  O(10) C(9a) 1.406(7) yes
  O(10) C(10a) 1.360(7) yes
  C(5a) C(6) 1.381(9) yes
  C(6) C(7) 1.404(10) yes
  C(7) C(8) 1.382(11) yes
  C(8) C(9) 1.366(10) yes
  C(9) C(9a) 1.382(8) yes
  C(5a) C(9a) 1.367(8) yes
  F(1) F(3) 2.132(10) no
  F(1) F(4) 2.127(8) no
  F(2) F(3) 2.190(10) no
  F(2) F(5) 2.094(12) no
  F(2) F(6) 2.113(8) no
  F(3) F(4) 2.096(8) no
  F(3) F(6) 2.186(8) no
  F(5) F(6) 2.104(9) no
  C(1) H(1) 1.092(6) no
  C(2) H(2) 1.107(6) no
  C(3) H(3) 1.091(6) no
  C(4) H(4) 1.096(6) no
  C(6) H(6) 1.094(6) no
  C(7) H(7) 1.100(6) no
  C(8) H(8) 1.101(6) no
  C(9) H(9) 1.100(6) no
  Cp(1) H(Cp1) 1.091(7) no
  Cp(2) H(Cp2) 1.092(7) no
  Cp(3) H(Cp3) 1.107(7) no
  Cp(4) H(Cp4) 1.105(8) no
  Cp(5) H(Cp5) 1.101(7) no