#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011286.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_2011286
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  957
_journal_page_last  959
_publ_section_title
;
A mixed valence iron complex of the antitumour drug 6-mercaptopurine:
tris(6-mercaptopurine-N,S)iron(II) tetrachloroferrate(III) chloride
;
loop_
_publ_author_name
  'Schmalle, Helmut W.'
  'Gyr, Ernst'
  'Dubler, Erich'
_chemical_formula_moiety  'C15 H12 N12 S3 Fe, Fe Cl4, Cl'
_chemical_formula_sum  'C15 H12 Cl5 Fe2 N12 S3'
_chemical_formula_iupac  '[Fe (C5 H4 N4 S)3] [Fe Cl4] Cl'
_chemical_formula_weight  745.50
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 63'
_symmetry_space_group_name_Hall  'P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z+1/2'
  'y, -x+y, z+1/2'
  'x-y, x, z+1/2'
_cell_length_a  10.3499(6)
_cell_length_b  10.3499(6)
_cell_length_c  14.6652(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1360.48(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  173.0(10)
_exptl_crystal_density_diffrn  1.820
_diffrn_ambient_temperature  173.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe2 2/3 1/3  .40989(4)  .02359(12) Uani d S 1 . . Fe
  Cl1 2/3 1/3  -.16182(5)  .01632(15) Uani d S 1 . . Cl
  Cl2 2/3 1/3  .55907(7)  .0501(3) Uani d S 1 . . Cl
  Cl3 0.43881(8) 0.25114(9)  .36101(5)  .0479(2) Uani d . 1 . . Cl
  Fe1 0 0  .15255(3)  .01517(9) Uani d S 1 . . Fe
  S6 -0.23600(6) -0.12766(8)  .25433(3)  .01852(10) Uani d . 1 . . S
  N3 -0.4658(3) -0.5425(3)  .07443(13)  .0312(5) Uani d . 1 . . N
  N7 -0.1220(2) -0.1982(2)  .06987(11)  .0177(4) Uani d . 1 . . N
  C8 -0.1196(3) -0.2637(2)  -.00670(13)  .0200(4) Uani d . 1 . . C
  H8 -0.0390 -0.2212  -.0487  .024 Uiso calc R 1 . . H
  N1 -0.4545(2) -0.4048(2)  .20667(13)  .0254(4) Uani d . 1 . . N
  H1 -0.5018 -0.4051  .2566  .030 Uiso calc R 1 . . H
  C6 -0.3192(3) -0.2824(3)  .18914(14)  .0177(4) Uani d . 1 . . C
  N9 -0.2433(2) -0.3970(2)  -.01909(12)  .0221(4) Uani d . 1 . . N
  H9 -0.2627 -0.4564  -.0663  .026 Uiso calc R 1 . . H
  C5 -0.2565(2) -0.2976(3)  .10827(14)  .0168(5) Uani d . 1 . . C
  C4 -0.3339(3) -0.4234(3)  .05506(15)  .0215(5) Uani d . 1 . . C
  C2 -0.5206(3) -0.5268(3)  .1512(2)  .0344(6) Uani d . 1 . . C
  H2 -0.6144 -0.6071  .1699  .041 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe2  .02305(17)  .02305(17)  .0247(2)  .01152(8) 0 0
  Cl1  .0183(2)  .0183(2)  .0123(3)  .00916(12) 0 0
  Cl2  .0625(5)  .0625(5)  .0252(4)  .0312(2) 0 0
  Cl3  .0291(4)  .0554(5)  .0562(4)  .0188(4)  -.0125(3)  -.0111(4)
  Fe1  .01680(13)  .01680(13)  .01192(18)  .00840(6) 0 0
  S6  .0209(2)  .0208(3)  .01322(16)  .0099(3)  .0010(2)  -.0031(3)
  N3  .0252(13)  .0259(13)  .0347(10)  .0070(9)  .0001(12)  -.0135(12)
  N7  .0211(11)  .0191(9)  .0130(7)  .0102(8)  -.0003(7)  -.0012(7)
  C8  .0256(14)  .0255(12)  .0132(7)  .0159(11)  .0010(10)  -.0017(8)
  N1  .0229(11)  .0257(12)  .0213(8)  .0075(10)  .0042(8)  -.0056(9)
  C6  .0180(11)  .0200(11)  .0155(9)  .0099(10)  -.0020(9)  -.0016(8)
  N9  .0269(10)  .0276(11)  .0159(7)  .0167(9)  -.0029(8)  -.0098(9)
  C5  .0186(11)  .0158(11)  .0171(10)  .0094(9)  -.0028(8)  -.0032(8)
  C4  .0230(11)  .0207(12)  .0238(10)  .0133(11)  -.0044(10)  -.0076(9)
  C2  .0223(14)  .0254(16)  .0439(11)  .0034(12)  .0022(13)  -.0077(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe2 Cl2 . 2.1878(11) yes
  Fe2 Cl3 2_655 2.1892(7) no
  Fe2 Cl3 3_665 2.1892(7) no
  Fe2 Cl3 . 2.1892(7) yes
  Fe1 N7 3 2.1638(19) no
  Fe1 N7 . 2.1638(19) yes
  Fe1 N7 2 2.1638(19) no
  Fe1 S6 2 2.5908(6) no
  Fe1 S6 . 2.5908(6) yes
  Fe1 S6 3 2.5909(6) no
  S6 C6 . 1.686(2) yes
  N3 C2 . 1.307(3) yes
  N3 C4 . 1.335(4) yes
  N7 C8 . 1.318(3) yes
  N7 C5 . 1.371(3) yes
  C8 N9 . 1.345(3) yes
  C8 H8 .  .9500 no
  N1 C6 . 1.363(3) yes
  N1 C2 . 1.364(3) yes
  N1 H1 .  .8800 no
  C6 C5 . 1.398(3) yes
  N9 C4 . 1.371(3) yes
  N9 H9 .  .8800 no
  C5 C4 . 1.380(3) yes
  C2 H2 .  .9500 no