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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009648.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_2009648
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  544
_journal_page_last  546
_publ_section_title
;
Tetrapotassium (\m-Carbonato)-(\m-oxo)-bis[(nitriloacetato)iron(III)]
 Dimethanol Dihydrate
;
loop_
_publ_author_name
  'Fujita, T.'
  'Ohba, S.'
  'Nishida, Y.'
  'Goto, A.'
  'Tokii, T.'
_chemical_formula_moiety
;
C~13~H~12~Fe~2~N~2~O~16~ 4-,4K +,2(C H~4~ O),2(H~2~ O)
;
_chemical_formula_sum  'C15 H24 Fe2 K4 N2 O20'
_chemical_formula_weight  820.45
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,1/2-y
_cell_length_a  15.628(2)
_cell_length_b  12.915(2)
_cell_length_c  14.533(2)
_cell_angle_alpha  90.
_cell_angle_beta  102.900(10)
_cell_angle_gamma  90.
_cell_volume  2859.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.91
_refine_ls_R_factor_obs  0.045
_refine_ls_wR_factor_obs  0.057
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe -.09580(4) .32474(5) -.22888(4) .
  K1 -.10859(7) -.06221(8) .05169(8) .
  K2 .09596(7) .38284(9) -.00760(9) .
  O3 .0 .3944(3) -.25 .
  O4 -.0725(2) .1864(2) -.2809(2) .
  O5 .0 .0399(4) -.25 .
  O6 -.1421(2) .4439(2) -.1636(2) .
  O7 -.2380(2) .4944(3) -.0808(3) .
  O8 -.1885(2) .3484(2) -.3482(2) .
  O9 -.3135(3) .2906(3) -.4381(3) .
  O10 -.0480(2) .2618(2) -.0954(2) .
  O11 -.0593(2) .1276(3) -.0039(2) .
  N -.2142(3) .2491(3) -.1944(2) .
  C12 .0 .1359(5) -.25 .
  C13 -.2575(3) .3282(4) -.1478(3) .
  C14 -.2092(3) .4297(4) -.1284(3) .
  C15 -.2686(3) .2169(4) -.2865(3) .
  C16 -.2568(3) .2913(4) -.3635(3) .
  C17 -.1801(3) .1617(4) -.1310(3) .
  C18 -.0892(3) .1858(4) -.0710(3) .
  O19 .0178(3) .4393(3) .3928(3) .
  C20 .0857(4) .3845(6) .3666(5) .
  O21 .0854(6) .0863(7) .1578(6) 0.7
  O22 -.0320(10)
  .157(2) .3080(10)
  0.3
  H13A -.290 .317 -.103 .
  H13B -.318 .344 -.187 .
  H15A -.246 .143 -.304 .
  H15B -.333 .218 -.283 .
  H17A -.220 .152 -.090 .
  H17B -.173 .101 -.166 .
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
  Fe Fe 2_554 3.1880(10)
  yes
  Fe O3 . 1.830(2) yes
  Fe O4 . 2.005(3) yes
  Fe O6 . 2.025(3) yes
  Fe O8 . 2.020(3) yes
  Fe O10 . 2.082(3) yes
  Fe N . 2.246(4) yes
  O4 C12 . 1.298(4) yes
  O5 C12 . 1.240(8) yes
  O6 C14 . 1.278(6) no
  O7 C14 . 1.232(6) no
  O8 C16 . 1.276(6) no
  O9 C16 . 1.237(5) no
  O10 C18 . 1.267(6) no
  O11 C18 . 1.238(6) no
  N C13 . 1.471(6) no
  N C15 . 1.475(5) no
  N C17 . 1.479(6) no
  C13 C14 . 1.508(6) no
  C15 C16 . 1.517(7) no
  C17 C18 . 1.524(6) no
  O19 C20 . 1.397(9) no
  O11 O21 . 2.924(9) yes