#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008372.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_2008372
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  488
_journal_page_last  489
_publ_section_title
;
 \m-Oxo-bis[N,N'-ethylene-bis-(2-thioacetophenonidenimine)iron(III)]
;
loop_
_publ_author_name
  'Karsten, Peter'
  'Str\"ahle, Joachim'
_chemical_formula_moiety  '[Fe(EBTA)]2O'
_chemical_formula_sum  'C36 H36 Fe2 N4 O S4'
_chemical_formula_iupac  '[Fe2 O (C18 H18 N2 S2)2]'
_chemical_formula_weight  780.63
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x+1/2, y+1/2, -z+1/2'
_cell_length_a  11.663(4)
_cell_length_b  25.704(5)
_cell_length_c  12.070(4)
_cell_angle_alpha  90.00
_cell_angle_beta  103.856(14)
_cell_angle_gamma  90.00
_cell_volume  3513.2(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.476
_diffrn_ambient_temperature  223(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Fe2 0.82094(7) 0.02966(3) 0.72337(7) 0.0318(2) Uani d . 1 . Fe
  Fe1 0.77015(7) 0.15957(3) 0.77931(7) 0.0290(2) Uani d . 1 . Fe
  S2 0.65009(13) 0.18160(6) 0.90229(12) 0.0404(4) Uani d . 1 . S
  S4 0.72195(14) -0.02895(6) 0.81846(14) 0.0457(4) Uani d . 1 . S
  S1 0.93087(14) 0.19645(6) 0.91143(13) 0.0440(4) Uani d . 1 . S
  S3 0.70814(14) 0.00688(6) 0.54566(13) 0.0484(4) Uani d . 1 . S
  N4 0.9784(4) -0.0045(2) 0.8190(4) 0.0351(10) Uani d . 1 . N
  N2 0.6094(4) 0.1597(2) 0.6506(4) 0.0320(10) Uani d . 1 . N
  N3 0.9586(4) 0.0573(2) 0.6390(4) 0.0353(10) Uani d . 1 . N
  N1 0.8204(4) 0.2066(2) 0.6503(4) 0.0351(10) Uani d . 1 . N
  C40 1.0059(5) -0.0508(2) 0.8560(5) 0.0340(12) Uani d . 1 . C
  C42 0.7943(5) -0.0862(2) 0.7930(5) 0.0388(13) Uani d . 1 . C
  C22 0.5563(5) 0.1269(2) 0.8717(5) 0.0370(13) Uani d . 1 . C
  C3 1.0779(5) 0.0504(2) 0.7142(5) 0.0410(13) Uani d . 1 . C
  H3A 1.1237(5) 0.0820(2) 0.7151(5) 0.049 Uiso calc R 1 . H
  H3B 1.1186(5) 0.0223(2) 0.6861(5) 0.049 Uiso calc R 1 . H
  C10 0.9212(5) 0.2277(2) 0.6496(5) 0.0399(14) Uani d . 1 . C
  C20 0.5163(5) 0.1328(2) 0.6533(5) 0.0354(12) Uani d . 1 . C
  C2 0.6212(5) 0.1830(2) 0.5430(5) 0.0378(13) Uani d . 1 . C
  H2A 0.5462(5) 0.1977(2) 0.5026(5) 0.045 Uiso calc R 1 . H
  H2B 0.6438(5) 0.1566(2) 0.4950(5) 0.045 Uiso calc R 1 . H
  C31 0.8327(6) 0.0856(2) 0.4573(5) 0.0438(15) Uani d . 1 . C
  C37 1.0586(6) 0.0870(3) 0.4942(6) 0.053(2) Uani d . 1 . C
  H37A 1.089(3)  0.1206(8) 0.521(3)  0.080 Uiso calc R 1 . H
  H37B 1.0386(11) 0.0869(18) 0.4123(6) 0.080 Uiso calc R 1 . H
  H37C 1.1177(16) 0.0610(11) 0.522(3)  0.080 Uiso calc R 1 . H
  C1 0.7138(5) 0.2252(2) 0.5678(5) 0.0393(13) Uani d . 1 . C
  H1A 0.7342(5) 0.2354(2) 0.4976(5) 0.047 Uiso calc R 1 . H
  H1B 0.6826(5) 0.2554(2) 0.5987(5) 0.047 Uiso calc R 1 . H
  C30 0.9486(5) 0.0750(2) 0.5373(5) 0.0404(14) Uani d . 1 . C
  C26 0.4319(5) 0.0632(2) 0.7519(5) 0.0448(15) Uani d . 1 . C
  H26 0.4003(5) 0.0494(2) 0.6799(5) 0.054 Uiso calc R 1 . H
  C46 0.9650(6) -0.1422(2) 0.7992(5) 0.0425(14) Uani d . 1 . C
  H46 1.0463(6) -0.1474(2) 0.8205(5) 0.051 Uiso calc R 1 . H
  C33 0.6277(6) 0.0680(3) 0.3635(5) 0.053(2) Uani d . 1 . C
  H33 0.5602(6) 0.0477(3) 0.3558(5) 0.064 Uiso calc R 1 . H
  C4 1.0657(5) 0.0381(2) 0.8340(5) 0.0412(14) Uani d . 1 . C
  H4A 1.1408(5) 0.0271(2) 0.8822(5) 0.049 Uiso calc R 1 . H
  H4B 1.0380(5) 0.0683(2) 0.8682(5) 0.049 Uiso calc R 1 . H
  C41 0.9176(5) -0.0930(2) 0.8180(4) 0.0365(13) Uani d . 1 . C
  C23 0.5288(5) 0.1018(2) 0.9651(5) 0.0427(14) Uani d . 1 . C
  H23 0.5614(5) 0.1144(2) 1.0381(5) 0.051 Uiso calc R 1 . H
  C21 0.5025(5) 0.1081(2) 0.7606(5) 0.0357(12) Uani d . 1 . C
  C47 1.1253(5) -0.0650(2) 0.9302(5) 0.0468(15) Uani d . 1 . C
  H47A 1.1817(10) -0.0671(17) 0.8841(8) 0.070 Uiso calc R 1 . H
  H47B 1.1203(10) -0.0980(8) 0.966(3)  0.070 Uiso calc R 1 . H
  H47C 1.1498(18) -0.0388(9) 0.988(2)  0.070 Uiso calc R 1 . H
  C32 0.7278(6) 0.0571(2) 0.4529(5) 0.0448(15) Uani d . 1 . C
  C25 0.4076(6) 0.0390(2) 0.8447(6) 0.051(2) Uani d . 1 . C
  H25 0.3600(6) 0.0095(2) 0.8357(6) 0.061 Uiso calc R 1 . H
  C12 1.0431(5) 0.1901(2) 0.8370(6) 0.0427(14) Uani d . 1 . C
  C43 0.7229(6) -0.1290(2) 0.7465(5) 0.049(2) Uani d . 1 . C
  H43 0.6412(6) -0.1257(2) 0.7308(5) 0.058 Uiso calc R 1 . H
  C24 0.4559(6) 0.0594(3) 0.9532(6) 0.055(2) Uani d . 1 . C
  H24 0.4384(6) 0.0442(3) 1.0172(6) 0.065 Uiso calc R 1 . H
  C11 1.0319(5) 0.2079(2) 0.7239(6) 0.0429(14) Uani d . 1 . C
  C13 1.1514(6) 0.1686(2) 0.8944(6) 0.052(2) Uani d . 1 . C
  H13 1.1595(6) 0.1552(2) 0.9675(6) 0.063 Uiso calc R 1 . H
  C35 0.7272(8) 0.1383(4) 0.2958(6) 0.072(2) Uani d . 1 . C
  H35 0.7260(8) 0.1661(4) 0.2463(6) 0.087 Uiso calc R 1 . H
  C45 0.8922(7) -0.1825(2) 0.7496(6) 0.054(2) Uani d . 1 . C
  H45 0.9243(7) -0.2140(2) 0.7339(6) 0.065 Uiso calc R 1 . H
  C36 0.8287(7) 0.1266(3) 0.3792(6) 0.061(2) Uani d . 1 . C
  H36 0.8962(7) 0.1465(3) 0.3835(6) 0.074 Uiso calc R 1 . H
  C44 0.7716(8) -0.1756(3) 0.7238(6) 0.062(2) Uani d . 1 . C
  H44 0.7223(8) -0.2027(3) 0.6906(6) 0.074 Uiso calc R 1 . H
  C34 0.6278(7) 0.1076(4) 0.2881(6) 0.069(2) Uani d . 1 . C
  H34 0.5602(7) 0.1141(4) 0.2309(6) 0.082 Uiso calc R 1 . H
  C27 0.4178(6) 0.1256(3) 0.5484(5) 0.054(2) Uani d . 1 . C
  H27A 0.3467(12) 0.1162(18) 0.5705(5) 0.081 Uiso calc R 1 . H
  H27B 0.4384(19) 0.0984(13) 0.502(2)  0.081 Uiso calc R 1 . H
  H27C 0.405(3)  0.1574(6) 0.506(2)  0.081 Uiso calc R 1 . H
  C15 1.2390(6) 0.1869(3) 0.7363(8) 0.071(2) Uani d . 1 . C
  H15 1.3042(6) 0.1868(3) 0.7045(8) 0.086 Uiso calc R 1 . H
  C17 0.9309(6) 0.2731(3) 0.5723(6) 0.059(2) Uani d . 1 . C
  H17A 1.0084(16) 0.2881(13) 0.596(3)  0.088 Uiso calc R 1 . H
  H17B 0.873(3)  0.2989(9) 0.578(3)  0.088 Uiso calc R 1 . H
  H17C 0.918(5)  0.2612(4) 0.4949(9) 0.088 Uiso calc R 1 . H
  C16 1.1325(6) 0.2071(3) 0.6763(7) 0.058(2) Uani d . 1 . C
  H16 1.1263(6) 0.2204(3) 0.6034(7) 0.070 Uiso calc R 1 . H
  C14 1.2475(6) 0.1669(3) 0.8442(8) 0.068(2) Uani d . 1 . C
  H14 1.3182(6) 0.1521(3) 0.8840(8) 0.082 Uiso calc R 1 . H
  O1 0.7990(3) 0.09193(14) 0.7760(3) 0.0370(9) Uani d . 1 . O
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 0.0339(5) 0.0268(4) 0.0356(5) 0.0013(3) 0.0102(4) -0.0011(4)
  Fe1 0.0328(4) 0.0265(4) 0.0295(4) 0.0016(3) 0.0108(3) 0.0009(3)
  S2 0.0480(8) 0.0414(8) 0.0362(7) 0.0013(6) 0.0182(6) -0.0079(6)
  S4 0.0427(8) 0.0436(8) 0.0554(9) -0.0021(7) 0.0208(7) 0.0047(7)
  S1 0.0469(8) 0.0441(8) 0.0390(8) -0.0090(7) 0.0060(6) 0.0023(6)
  S3 0.0499(9) 0.0465(9) 0.0442(9) -0.0055(7) 0.0025(7) -0.0073(7)
  N4 0.041(3) 0.024(2) 0.042(3) -0.002(2) 0.014(2) -0.003(2)
  N2 0.039(2) 0.028(2) 0.032(2) 0.003(2) 0.015(2) 0.003(2)
  N3 0.040(3) 0.032(2) 0.037(3) -0.002(2) 0.013(2) -0.002(2)
  N1 0.038(3) 0.036(3) 0.033(2) -0.002(2) 0.014(2) 0.000(2)
  C40 0.040(3) 0.032(3) 0.033(3) -0.004(2) 0.013(2) -0.004(2)
  C42 0.046(3) 0.038(3) 0.033(3) -0.007(3) 0.010(2) 0.008(2)
  C22 0.037(3) 0.040(3) 0.038(3) 0.004(2) 0.016(2) -0.001(3)
  C3 0.038(3) 0.042(3) 0.043(3) -0.003(3) 0.011(3) -0.003(3)
  C10 0.047(3) 0.034(3) 0.044(3) -0.004(3) 0.021(3) 0.000(3)
  C20 0.041(3) 0.036(3) 0.031(3) 0.002(3) 0.012(2) -0.001(2)
  C2 0.045(3) 0.043(3) 0.029(3) 0.002(3) 0.015(2) 0.003(2)
  C31 0.056(4) 0.048(4) 0.031(3) 0.013(3) 0.018(3) 0.002(3)
  C37 0.055(4) 0.062(4) 0.048(4) 0.004(3) 0.023(3) 0.004(3)
  C1 0.046(3) 0.039(3) 0.034(3) -0.001(3) 0.012(3) 0.007(3)
  C30 0.046(3) 0.039(3) 0.042(3) 0.003(3) 0.021(3) -0.005(3)
  C26 0.045(4) 0.045(4) 0.047(4) -0.006(3) 0.017(3) -0.001(3)
  C46 0.065(4) 0.029(3) 0.038(3) -0.002(3) 0.022(3) 0.001(3)
  C33 0.054(4) 0.068(5) 0.040(4) 0.015(3) 0.014(3) -0.011(3)
  C4 0.044(3) 0.036(3) 0.045(3) -0.006(3) 0.011(3) -0.002(3)
  C41 0.056(4) 0.028(3) 0.027(3) -0.007(3) 0.014(2) -0.001(2)
  C23 0.048(4) 0.048(4) 0.036(3) 0.010(3) 0.018(3) 0.008(3)
  C21 0.036(3) 0.039(3) 0.034(3) 0.004(2) 0.012(2) 0.004(2)
  C47 0.045(4) 0.044(4) 0.048(4) 0.005(3) 0.005(3) 0.008(3)
  C32 0.055(4) 0.046(4) 0.035(3) 0.010(3) 0.012(3) -0.009(3)
  C25 0.053(4) 0.039(4) 0.067(5) -0.003(3) 0.026(3) 0.007(3)
  C12 0.039(3) 0.027(3) 0.059(4) -0.001(2) 0.006(3) -0.004(3)
  C43 0.048(4) 0.042(4) 0.048(4) -0.014(3) -0.004(3) 0.012(3)
  C24 0.067(5) 0.052(4) 0.056(4) 0.012(3) 0.037(4) 0.018(3)
  C11 0.039(3) 0.035(3) 0.054(4) 0.000(3) 0.012(3) -0.007(3)
  C13 0.047(4) 0.034(3) 0.064(4) -0.001(3) -0.007(3) -0.008(3)
  C35 0.079(6) 0.100(6) 0.046(4) 0.029(5) 0.031(4) 0.019(4)
  C45 0.087(5) 0.032(3) 0.045(4) -0.002(3) 0.018(3) 0.003(3)
  C36 0.070(5) 0.077(5) 0.044(4) 0.012(4) 0.028(4) 0.009(4)
  C44 0.095(6) 0.036(4) 0.048(4) -0.020(4) 0.004(4) 0.005(3)
  C34 0.068(5) 0.106(7) 0.033(4) 0.030(5) 0.016(3) -0.001(4)
  C27 0.050(4) 0.073(5) 0.037(3) -0.016(3) 0.007(3) 0.000(3)
  C15 0.043(4) 0.078(6) 0.095(7) -0.001(4) 0.019(4) -0.036(5)
  C17 0.054(4) 0.059(4) 0.067(5) -0.011(3) 0.023(4) 0.019(4)
  C16 0.042(4) 0.069(5) 0.069(5) -0.005(3) 0.025(3) -0.010(4)
  C14 0.042(4) 0.057(5) 0.094(6) 0.008(3) -0.008(4) -0.033(4)
  O1 0.041(2) 0.033(2) 0.040(2) 0.003(2) 0.015(2) 0.002(2)
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
  Fe1 S1 . 2.350(2) Yes
  Fe1 S2 . 2.341(2) Yes
  Fe1 N1 . 2.161(4) Yes
  Fe1 N2 . 2.129(5) Yes
  Fe1 O1 . 1.773(4) Yes
  Fe2 S3 . 2.307(2) Yes
  Fe2 S4 . 2.357(2) Yes
  Fe2 N3 . 2.215(5) Yes
  Fe2 N4 . 2.112(5) Yes
  Fe2 O1 . 1.763(4) Yes
  N1 C1 . 1.474(7) Yes
  C1 C2 . 1.508(8) Yes
  N2 C2 . 1.466(7) Yes
  N1 C10 . 1.295(7) Yes
  N2 C20 . 1.294(7) Yes
  N3 C3 . 1.478(7) Yes
  C3 C4 . 1.520(8) Yes
  N4 C4 . 1.477(7) Yes
  N3 C30 . 1.289(7) Yes
  N4 C40 . 1.283(7) Yes
  S2 C22 . 1.765(6) No
  S4 C42 . 1.761(6) No
  S1 C12 . 1.764(6) No
  S3 C32 . 1.759(7) No
  C40 C41 . 1.491(7) No
  C40 C47 . 1.509(8) No
  C42 C41 . 1.408(8) No
  C42 C43 . 1.411(8) No
  C22 C23 . 1.402(8) No
  C22 C21 . 1.422(8) No
  C10 C11 . 1.475(8) No
  C10 C17 . 1.517(8) No
  C20 C21 . 1.487(8) No
  C20 C27 . 1.504(8) No
  C31 C36 . 1.408(9) No
  C31 C32 . 1.416(9) No
  C31 C30 . 1.486(9) No
  C37 C30 . 1.526(8) No
  C26 C25 . 1.368(9) No
  C26 C21 . 1.406(8) No
  C46 C45 . 1.381(9) No
  C46 C41 . 1.421(8) No
  C33 C34 . 1.365(10) No
  C33 C32 . 1.416(9) No
  C23 C24 . 1.369(9) No
  C25 C24 . 1.399(10) No
  C12 C13 . 1.400(8) No
  C12 C11 . 1.416(9) No
  C43 C44 . 1.380(10) No
  C11 C16 . 1.425(9) No
  C13 C14 . 1.397(11) No
  C35 C34 . 1.387(12) No
  C35 C36 . 1.391(10) No
  C45 C44 . 1.378(10) No
  C15 C16 . 1.381(10) No
  C15 C14 . 1.382(12) No