#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202188.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_2202188
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m315
_journal_page_last  m316
_publ_section_title
;
trans,trans,trans-Diethanoldiquinaldinatoiron(II)
;
loop_
_publ_author_name
  'Osawa, Kunitoyo'
  'Furutachi, Hideki'
  'Fujinami, Shuhei'
  'Suzuki, Masatastu'
_chemical_formula_moiety  'C24 H24 Fe N2 O6'
_chemical_formula_sum  'C24 H24 Fe N2 O6'
_chemical_formula_iupac  '[Fe (C10 H6 N O2)2 (C2 H6 O)2]'
_chemical_formula_weight  492.30
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  5.816(2)
_cell_length_b  9.557(3)
_cell_length_c  19.948(5)
_cell_angle_alpha  90
_cell_angle_beta  91.461(7)
_cell_angle_gamma  90
_cell_volume  1108.4(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  123
_exptl_crystal_density_diffrn  1.475
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
  Fe 0.0000 0.5000 0.0000 0.01240(10)
  Uani d S 1.00 . . Fe
  O1 0.2962(3) 0.5645(2) 0.04657(9) 0.0163(5) Uani d . 1.00 . . O
  O2 0.5102(3) 0.5625(2) 0.14098(9) 0.0187(5) Uani d . 1.00 . . O
  O3 0.1775(3) 0.3408(2) -0.05490(10)
  0.0222(5) Uani d . 1.00 . . O
  N1 0.0041(4) 0.3768(2) 0.09550(10)
  0.0133(5) Uani d . 1.00 . . N
  C1 0.3426(4) 0.5231(3) 0.10550(10)
  0.0142(6) Uani d . 1.00 . . C
  C2 0.1781(4) 0.4176(3) 0.13550(10)
  0.0150(6) Uani d . 1.00 . . C
  C3 0.2155(5) 0.3673(3) 0.20110(10)
  0.0189(7) Uani d . 1.00 . . C
  C4 0.0674(5) 0.2709(3) 0.22590(10)
  0.0186(7) Uani d . 1.00 . . C
  C5 -0.1196(5) 0.2224(3) 0.18520(10)
  0.0161(6) Uani d . 1.00 . . C
  C6 -0.2785(5) 0.1198(3) 0.20750(10)
  0.0194(7) Uani d . 1.00 . . C
  C7 -0.4522(5) 0.0759(3) 0.16550(10)
  0.0209(7) Uani d . 1.00 . . C
  C8 -0.4797(5) 0.1324(3) 0.10040(10)
  0.0190(7) Uani d . 1.00 . . C
  C9 -0.3308(5) 0.2325(3) 0.07730(10)
  0.0181(7) Uani d . 1.00 . . C
  C10 -0.1463(4) 0.2783(3) 0.11930(10)
  0.0148(6) Uani d . 1.00 . . C
  C11 0.1449(5) 0.1934(3) -0.0572(2) 0.0232(7) Uani d . 1.00 . . C
  C12 -0.0132(6) 0.1495(4) -0.1137(2) 0.0386(10) Uani d . 1.00 . . C
  H1 0.3434 0.4003 0.2281 0.0227 Uiso calc . 1.00 . . H
  H2 0.0895 0.2359 0.2707 0.0224 Uiso calc . 1.00 . . H
  H3 -0.2632 0.0819 0.2520 0.0233 Uiso calc . 1.00 . . H
  H4 -0.5573 0.0056 0.1803 0.0250 Uiso calc . 1.00 . . H
  H5 -0.6041 0.1006 0.0717 0.0228 Uiso calc . 1.00 . . H
  H6 -0.3521 0.2709 0.0331 0.0217 Uiso calc . 1.00 . . H
  H7 0.2985 0.3750 -0.0824 0.0267 Uiso calc . 1.00 . . H
  H8 0.0809 0.1635 -0.0157 0.0278 Uiso calc . 1.00 . . H
  H9 0.2915 0.1492 -0.0627 0.0278 Uiso calc . 1.00 . . H
  H10 -0.1607 0.1927 -0.1086 0.0463 Uiso calc . 1.00 . . H
  H11 0.0500 0.1779 -0.1555 0.0463 Uiso calc . 1.00 . . H
  H12 -0.0305 0.0496 -0.1132 0.0463 Uiso calc . 1.00 . . 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
  Fe 0.0144(3) 0.0130(3) 0.0097(3) -0.0022(2) -0.0006(2) 0.0002(2)
  O1 0.0147(8) 0.0210(10)
  0.0130(9) -0.0040(8) -0.0011(7) 0.0016(8)
  O2 0.0158(9) 0.0250(10)
  0.0152(9) -0.0049(8) -0.0003(7) -0.0019(8)
  O3 0.0197(9) 0.0190(10)
  0.0280(10)
  -0.0048(8) 0.0090(8) -0.0074(9)
  N1 0.0156(10) 0.0130(10)
  0.0120(10)
  0.0006(8) 0.0006(8) -0.0004(8)
  C1 0.0140(10)
  0.0110(10)
  0.0180(10)
  0.0014(9) 0.0026(9) -0.0025(10)
  C2 0.0150(10)
  0.0150(10)
  0.0150(10)
  0.0020(10)
  0.0029(9) -0.0020(10)
  C3 0.0190(10)
  0.0230(10)
  0.0150(10)
  0.0020(10)
  -0.0030(10)
  -0.0010(10)
  C4 0.0260(10)
  0.0170(10)
  0.0120(10)
  0.0030(10)
  0.0000(10)
  0.0020(10)
  C5 0.0190(10)
  0.0160(10)
  0.0130(10)
  0.0020(10)
  0.0038(10) 0.0010(10)
  C6 0.0250(10)
  0.0170(10)
  0.0160(10)
  0.0010(10)
  0.0050(10)
  0.0060(10)
  C7 0.0240(10)
  0.0140(10)
  0.0240(10)
  -0.0030(10)
  0.0050(10)
  0.0060(10)
  C8 0.0190(10)
  0.0190(10)
  0.0190(10)
  -0.0020(10)
  0.0000(10)
  0.0020(10)
  C9 0.0210(10)
  0.0170(10)
  0.0160(10)
  -0.0010(10)
  0.0010(10)
  0.0020(10)
  C10 0.0150(10)
  0.0130(10)
  0.0170(10)
  0.0006(10) 0.0034(10) 0.0000(10)
  C11 0.0250(10)
  0.0160(10)
  0.028(2) 0.0010(10)
  0.0030(10)
  -0.0020(10)
  C12 0.033(2) 0.027(2) 0.055(2) 0.0040(10)
  -0.009(2) -0.020(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe O1 . . 2.032(2) yes
  Fe O3 . . 2.154(2) yes
  Fe N1 . . 2.240(2) yes
  O1 C1 . . 1.263(3) no
  O2 C1 . . 1.248(3) no
  O3 C11 . . 1.422(4) no
  O3 H7 . . 0.960 no
  N1 C2 . . 1.331(3) no
  N1 C10 . . 1.376(4) no
  C1 C2 . . 1.523(4) no
  C2 C3 . . 1.406(4) no
  C3 C4 . . 1.363(4) no
  C3 H1 . . 0.960 no
  C4 C5 . . 1.418(4) no
  C4 H2 . . 0.960 no
  C5 C6 . . 1.426(4) no
  C5 C10 . . 1.425(4) no
  C6 C7 . . 1.363(4) no
  C6 H3 . . 0.960 no
  C7 C8 . . 1.412(4) no
  C7 H4 . . 0.960 no
  C8 C9 . . 1.377(4) no
  C8 H5 . . 0.960 no
  C9 C10 . . 1.413(4) no
  C9 H6 . . 0.960 no
  C11 C12 . . 1.496(4) no
  C11 H8 . . 0.960 no
  C11 H9 . . 0.960 no
  C12 H10 . . 0.960 no
  C12 H11 . . 0.960 no
  C12 H12 . . 0.960 no