data_2010347
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1868
_journal_page_last  1870
_publ_section_title
;
(\h^5^-Cyclopentadienyl)(1,2,3,4,4a,10a-\h^6^-2-methylthianthrene)iron(II)
Hexafluorophosphate
;
loop_
_publ_author_name
  'Christie, Sean'
  'Pi\'orko, Adam'
  'Zaworotko, Michael J.'
_chemical_formula_moiety  'C18 H15 F6 Fe1 P1 S2'
_chemical_formula_sum  'C18 H15 F6 Fe1 P1 S2'
_chemical_formula_weight  496.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  9.7224(16)
_cell_length_b  11.335(3)
_cell_length_c  18.0256(15)
_cell_angle_alpha  90.
_cell_angle_beta  102.081(11)
_cell_angle_gamma  90.
_cell_volume  1942(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  290
_exptl_crystal_density_diffrn  1.70
_refine_ls_R_factor_obs  0.058
_refine_ls_wR_factor_obs  0.062
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Fe .69952(9) .28037(7) .10904(4)
  P .91388(17) .76922(16) .07795(9)
  F1 .9197(4) .8646(3) .1430(2)
  F2 .7737(6) .7202(6) .0907(3)
  F3 .9086(6) .6760(5) .0138(3)
  F4 1.0625(6) .8073(7) .0703(4)
  F5 .8435(9) .8555(5) .0196(3)
  F6 .9883(8) .6831(5) .1409(3)
  S5 .60656(18) -.01335(14) .14914(10)
  S10 .63785(18) .17784(16) .28710(8)
  C1 .8262(6) .2895(5) .2175(3)
  C2 .9120(6) .3018(5) .1643(3)
  C3 .8983(6) .2165(6) .1052(4)
  C4 .8028(6) .1226(5) .0999(3)
  C4a .7217(6) .1084(5) .1550(3)
  C5a .4583(6) .0494(5) .1770(3)
  C6 .3260(7) .0121(5) .1392(3)
  C7 .2086(7) .0521(6) .1631(4)
  C8 .2216(7) .1306(6) .2222(4)
  C9 .3522(7) .1724(6) .2577(3)
  C9a .4714(6) .1305(5) .2356(3)
  C10a .7333(6) .1921(5) .2143(3)
  C21 1.0116(7) .4030(6) .1665(4)
  Cp1 .4895(8) .3040(10) .0657(8)
  Cp2 .5595(15) .2910(10) .0082(6)
  Cp3 .6602(13) .3818(18) .0142(8)
  Cp4 .6430(14) .4476(8) .0767(9)
  Cp5 .5409(13) .3985(12) .1065(5)
  H1 .830 .357 .263
  H3 .966 .224 .063
  H4 .791 .060 .052
  H6 .315 -.049 .090
  H7 .104 .022 .134
  H8 .127 .159 .242
  H9 .362 .240 .303
  H21a .983 .469 .192
  H21b 1.013 .436 .120
  H21c 1.111 .385 .213
  HCp1 .403 .248 .078
  HCp2 .539 .220 -.034
  HCp3 .738 .407 -.019
  HCp4 .696 .528 .105
  HCp5 .501 .429 .157
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe C1 2.084(5) yes
  Fe C2 2.111(6) yes
  Fe C3 2.079(6) yes
  Fe C4 2.075(6) yes
  Fe C4a 2.111(5) yes
  Fe Cp1 2.045(7) yes
  Fe Cp2 2.034(7) yes
  Fe Cp3 2.029(8) yes
  Fe Cp4 2.025(8) yes
  Fe Cp5 2.035(7) yes
  C7 C8 1.373(11) yes
  P F3 1.560(4) yes
  P F4 1.542(5) yes
  C9 C9a 1.386(9) yes
  Cp1 Cp2 1.36(2) yes
  Cp2 Cp3 1.41(3) yes
  Cp3 Cp4 1.39(3) yes
  S10 C9a 1.772(6) yes
  S10 C10a 1.766(6) yes
  C1 C10a 1.419(8) yes
  C2 C3 1.425(10) yes
  C2 C21 1.497(9) yes
  C3 C4 1.402(9) yes
  C3 H3 1.105(6) no
  C4 C4a 1.402(9) yes
  C4 H4 1.103(6) no
  Fe C10a 2.109(5) yes
  C4a C10a 1.416(8) yes
  C5a C6 1.390(8) yes
  C5a C9a 1.386(8) yes
  C6 C7 1.378(10) yes
  P F1 1.587(4) yes
  P F2 1.533(5) yes
  C6 H6 1.108(6) no
  C7 H7 1.097(6) no
  C8 C9 1.380(9) yes
  C8 H8 1.106(6) no
  P F5 1.494(5) yes
  P F6 1.556(5) yes
  C9 H9 1.110(6) no
  C21 H21a .949(8) no
  C21 H21b .921(7) no
  C21 H21c 1.157(7) no
  Cp1 Cp5 1.335(19) yes
  Cp1 HCp1 1.116(9) no
  Cp2 HCp2 1.099(8) no
  Cp3 HCp3 1.091(10) no
  S5 C4a 1.766(6) yes
  S5 C5a 1.771(6) yes
  Cp4 Cp5 1.34(2) yes
  C1 C2 1.403(9) yes
  Cp4 HCp4 1.115(10) no
  Cp5 HCp5 1.120(9) no
  H21a H21b 1.43800(12) no
  H21a H21c 1.5496(2)  no
  F1 F4 2.197(6) no
  F1 F5 2.195(6) no
  F1 F6 2.165(6) no
  F2 F3 2.158(7) no
  F2 F5 2.196(9) no
  F2 F6 2.135(9) no
  F3 F5 2.140(8) no
  F4 F6 2.124(10) no
  C1 H1 1.113(6) no