#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010358.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_2010358
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  26
_journal_page_last  29
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Piorko, A.'
  'Christie, S.'
  'Zaworotko, M.J.'
_chemical_formula_moiety  'C18 H15 Fe O2 , P F6 , 0,5C4 H10 O'
_chemical_formula_sum  'C20 H20 F6 Fe O3 P'
_chemical_formula_weight  501.22
_symmetry_cell_setting  monoclinic
_cell_length_a  18.027(9)
_cell_length_b  11.706(5)
_cell_length_c  19.845(4)
_cell_angle_alpha  90.
_cell_angle_beta  99.81(3)
_cell_angle_gamma  90.
_cell_volume  4127(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  290
_exptl_crystal_density_diffrn  1.61
_refine_ls_R_factor_obs  0.042
_refine_ls_wR_factor_obs  0.052
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Fe .33551(3) .01734(5) .10883(3)
  P .63543(8) .19902(12) .14343(7)
  F(1) .68989(19) .2707(3) .19896(16)
  F(2) .5814(2) .1280(3) .08812(17)
  F(3) .5947(2) .3133(3) .1177(2)
  F(4) .5816(2) .1824(4) .19683(19)
  F(5) .6899(2) .2187(3) .09020(18)
  F(6) .6777(3) .0876(3) .1702(2)
  O(S) .5 .5331(7) .25
  C(1S) .4352(5) .4698(9) .2227(6)
  C(2S) .3730(6) .5273(9) .2080(5)
  O(5) .38532(19) .2591(3) .06022(17)
  O(10) .30243(19) .1163(3) -.04231(16)
  C(1) .2345(3) .0395(4) .0391(2)
  C(2) .2208(3) .0376(4) .1076(3)
  C(3) .2617(3) .1086(4) .1585(3)
  C(4) .3174(3) .1825(4) .1414(2)
  C(4a) .3300(3) .1871(4) .0736(3)
  C(5a) .4008(3) .2553(4) -.0064(3)
  C(6) .4568(3) .3266(4) -.0214(3)
  C(7) .4717(3) .3262(6) -.0881(4)
  C(8) .4321(4) .2571(6) -.1371(3)
  C(9) .3762(3) .1849(5) -.1218(3)
  C(9a) .3609(3) .1852(4) -.0557(3)
  C(10a) .2890(3) .1162(4) .0235(2)
  C(11) .1947(3) -.0371(4) -.0138(3)
  Cp(1) .4459(3) -.0139(5) .1482(5)
  Cp(2) .4002(4) -.0683(6) .1869(3)
  Cp(3) .3553(3) -.1450(5) .1435(5)
  Cp(4) .3758(5) -.1335(7) .0785(4)
  Cp(5) .4301(5) -.0523(8) .0830(4)
  H(2) .179 -.021 .121
  H(3) .249 .105 .211
  H(4) .353 .235 .181
  H(6) .490 .382 .018
  H(7) .515 .383 -.103
  H(8) .444 .258 -.190
  H(9) .342 .130 -.162
  H(11a) .153 -.005 -.045
  H(11b) .169 -.098 .004
  H(11c) .224 -.076 -.045
  H(Cp1) .489 .049 .168
  H(Cp2) .399 -.053 .242
  H(Cp3) .312 -.201 .158
  H(Cp4) .350 -.180 .031
  H(Cp5) .459 -.020 .042
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe C(1) 2.107(5) yes
  Fe C(2) 2.076(5) yes
  Fe C(3) 2.080(5) yes
  Fe C(4) 2.082(5) yes
  Fe C(4a) 2.104(5) yes
  Fe C(10a) 2.103(4) yes
  Fe Cp(1) 2.044(6) yes
  Fe Cp(2) 2.036(5) yes
  Fe Cp(3) 2.032(5) yes
  Fe Cp(4) 2.039(6) yes
  Fe Cp(5) 2.033(6) yes
  Cp(1) Cp(5) 1.353(14) yes
  Cp(1) Cp(2) 1.375(11) yes
  Cp(2) Cp(3) 1.401(12) yes
  Cp(3) Cp(4) 1.408(14) yes
  Cp(4) Cp(5) 1.357(15) yes
  P F(1) 1.586(3) yes
  P F(2) 1.575(3) yes
  P F(3) 1.569(4) yes
  P F(4) 1.566(3) yes
  P F(5) 1.577(3) yes
  P F(6) 1.557(4) yes
  C(1) C(2) 1.423(7) yes
  C(2) C(3) 1.414(7) yes
  C(3) C(4) 1.410(7) yes
  C(4) C(4a) 1.403(7) yes
  C(4a) C(10a) 1.406(7) yes
  C(1) C(10a) 1.403(6) yes
  O(5) C(4a) 1.365(6) yes
  O(5) C(5a) 1.396(6) yes
  O(10) C(9a) 1.389(6) yes
  O(10) C(10a) 1.369(6) yes
  C(5a) C(6) 1.381(7) yes
  C(6) C(7) 1.394(10) yes
  C(7) C(8) 1.368(12) yes
  C(8) C(9) 1.388(9) yes
  C(9) C(9a) 1.387(7) yes
  C(5a) C(9a) 1.381(8) yes
  C(1) C(11) 1.471(7) yes
  O(S) C(1S) 1.411(9) yes
  O(S) C(1S)a 1.411(9) yes
  C(1S) C(2S) 1.298(16) yes
  F(3) F(5) 2.188(6) no
  F(4) F(6) 2.196(6) no
  C(2) H(2) 1.087(5) no
  C(3) H(3) 1.099(5) no
  C(4) H(4) 1.109(5) no
  C(6) H(6) 1.114(6) no
  C(7) H(7) 1.107(6) no
  C(8) H(8) 1.110(6) no
  C(9) H(9) 1.119(6) no
  C(11) H(11a) .965(5) no
  C(11) H(11b) .951(5) no
  C(11) H(11c) .990(5) no
  Cp(1) H(Cp1) 1.090(6) no
  Cp(2) H(Cp2) 1.108(6) no
  Cp(3) H(Cp3) 1.093(5) no
  Cp(4) H(Cp4) 1.117(6) no
  Cp(5) H(Cp5) 1.094(7) no
  H(11a) H(11b) 1.4555(4) no
  H(11a) H(11c) 1.5261(6) no
  H(11c) H(11c) 1.5243(5) no
_cod_database_code 2010358