#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300098.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_2300098
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2005
_journal_volume  38
_journal_page_first  528
_journal_page_last  536
_publ_section_title
;
Search for a transient Superstructure during the decay of the LIESST state
  in [Fe(pic)3]Cl2.EtOH - the superstructure under continuous radiation
;
loop_
_publ_author_name
  'Kusz, Joachim'
  'Schollmeyer, Dieter'
  'Spiering, Hartmunt'
  'G\"utlich, Philipp'
_chemical_name_common
  'tris(2-Picolylamine)-iron(ii) chloride ethanol solvate'
_chemical_formula_moiety  'C18 H24 Fe N6, C2 H6 O, 2(Cl)'
_chemical_formula_sum  'C20 H30 Cl2 Fe N6 O'
_chemical_formula_weight  497.25
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.949(3)
_cell_length_b  21.825(5)
_cell_length_c  11.370(2)
_cell_angle_alpha  90.00
_cell_angle_beta  118.85(2)
_cell_angle_gamma  90.00
_cell_volume  2379.9(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  10.0(10)
_exptl_crystal_density_diffrn  1.388
_diffrn_ambient_temperature  10.0(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
  Fe1 0.02784(12) 0.13510(5) 0.80841(13) 0.0144(4) Uani d . 1 . . Fe
  Cl2 0.2583(2) 0.27291(9) 1.0835(2) 0.0176(5) Uani d . 1 . . Cl
  Cl1 -0.1442(2) 0.06714(9) 1.0540(2) 0.0165(5) Uani d . 1 . . Cl
  N6 -0.1496(7) 0.1952(3) 0.7665(7) 0.0169(15) Uani d . 1 . . N
  N4 0.2453(7) 0.1034(3) 0.8899(8) 0.0177(15) Uani d . 1 . . N
  N1 -0.0713(7) 0.0489(3) 0.8111(7) 0.0149(14) Uani d . 1 . . N
  H1A -0.1142 0.0527 0.8678 0.018 Uiso d R 1 . . H
  H1B 0.0016 0.0204 0.8348 0.018 Uiso d R 1 . . H
  N5 0.0889(7) 0.2236(3) 0.7640(7) 0.0146(14) Uani d . 1 . . N
  H5A 0.1402 0.2383 0.8528 0.018 Uiso d R 1 . . H
  H5B 0.1681 0.2260 0.7387 0.018 Uiso d R 1 . . H
  N3 0.1088(7) 0.1378(3) 1.0259(8) 0.0177(15) Uani d . 1 . . N
  H3A 0.0462 0.1329 1.0419 0.021 Uiso d R 1 . . H
  H3B 0.1307 0.1780 1.0332 0.021 Uiso d R 1 . . H
  N2 -0.0567(7) 0.0996(3) 0.6005(7) 0.0146(14) Uani d . 1 . . N
  C2 -0.1458(8) 0.0510(4) 0.5700(9) 0.0136(16) Uani d . 1 . . C
  C15 -0.2610(8) 0.2909(4) 0.6717(9) 0.0156(17) Uani d . 1 . . C
  H15 -0.2602 0.3286 0.6303 0.019 Uiso calc R 1 . . H
  O32 0.2989(6) 0.3873(3) 0.9360(7) 0.0213(14) Uani d . 1 . . O
  H32 0.279(3) 0.354(5) 0.965(4) 0.032 Uiso calc R 1 . . H
  C18 -0.2517(8) 0.1839(4) 0.7987(9) 0.0158(17) Uani d . 1 . . C
  H18 -0.2470 0.1471 0.8454 0.019 Uiso calc R 1 . . H
  C5 -0.0673(9) 0.0891(4) 0.3862(9) 0.0160(17) Uani d . 1 . . C
  H5 -0.0402 0.1040 0.3237 0.019 Uiso calc R 1 . . H
  C8 0.3077(8) 0.0897(4) 1.0211(8) 0.0137(16) Uani d . 1 . . C
  C13 -0.0359(8) 0.2606(3) 0.6748(8) 0.0104(15) Uani d . 1 . . C
  H13A -0.0665 0.2502 0.5799 0.012 Uiso calc R 1 . . H
  H13B -0.0117 0.3047 0.6877 0.012 Uiso calc R 1 . . H
  C11 0.4613(8) 0.0892(4) 0.8879(9) 0.0158(17) Uani d . 1 . . C
  H11 0.5121 0.0895 0.8397 0.019 Uiso calc R 1 . . H
  C3 -0.1947(8) 0.0197(4) 0.4495(9) 0.0174(17) Uani d . 1 . . C
  H3 -0.2544 -0.0147 0.4312 0.021 Uiso calc R 1 . . H
  C14 -0.1546(9) 0.2482(4) 0.7060(9) 0.0189(18) Uani d . 1 . . C
  C16 -0.3675(9) 0.2773(4) 0.6992(10) 0.0194(18) Uani d . 1 . . C
  H16 -0.4438 0.3047 0.6722 0.023 Uiso calc R 1 . . H
  C1 -0.1830(9) 0.0329(4) 0.6757(9) 0.0185(18) Uani d . 1 . . C
  H1AA -0.2702 0.0539 0.6586 0.022 Uiso calc R 1 . . H
  H1BB -0.2000 -0.0118 0.6707 0.022 Uiso calc R 1 . . H
  C9 0.4487(9) 0.0740(4) 1.0904(9) 0.0191(18) Uani d . 1 . . C
  H9 0.4909 0.0633 1.1828 0.023 Uiso calc R 1 . . H
  C6 -0.0188(8) 0.1172(4) 0.5105(8) 0.0134(16) Uani d . 1 . . C
  H6 0.0444 0.1506 0.5323 0.016 Uiso calc R 1 . . H
  C4 -0.1557(9) 0.0391(4) 0.3544(10) 0.0200(18) Uani d . 1 . . C
  H4 -0.1888 0.0185 0.2709 0.024 Uiso calc R 1 . . H
  C7 0.2164(8) 0.0899(4) 1.0862(9) 0.0165(17) Uani d . 1 . . C
  H7A 0.1713 0.0494 1.0743 0.020 Uiso calc R 1 . . H
  H7B 0.2741 0.0976 1.1837 0.020 Uiso calc R 1 . . H
  C12 0.3191(9) 0.1040(4) 0.8237(9) 0.0177(17) Uani d . 1 . . C
  H12 0.2738 0.1147 0.7313 0.021 Uiso calc R 1 . . H
  C17 -0.3632(9) 0.2236(4) 0.7664(10) 0.0206(19) Uani d . 1 . . C
  H17 -0.4336 0.2142 0.7896 0.025 Uiso calc R 1 . . H
  C31 0.4464(9) 0.3895(4) 0.9810(9) 0.0212(19) Uani d . 1 . . C
  H31A 0.4975 0.3902 1.0804 0.025 Uiso calc R 1 . . H
  H31B 0.4682 0.4280 0.9488 0.025 Uiso calc R 1 . . H
  C30 0.4973(10) 0.3359(5) 0.9324(11) 0.027(2) Uani d . 1 . . C
  H30A 0.4939 0.2985 0.9785 0.041 Uiso calc R 1 . . H
  H30B 0.5934 0.3435 0.9518 0.041 Uiso calc R 1 . . H
  H30C 0.4375 0.3310 0.8354 0.041 Uiso calc R 1 . . H
  C10 0.5270(8) 0.0741(4) 1.0245(9) 0.0188(18) Uani d . 1 . . C
  H10 0.6233 0.0641 1.0710 0.023 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
  Fe1 0.0112(6) 0.0101(6) 0.0201(7) 0.0007(4) 0.0062(5) 0.0010(5)
  Cl2 0.0150(9) 0.0145(10) 0.0222(11) -0.0013(7) 0.0081(8) -0.0011(8)
  Cl1 0.0144(9) 0.0137(9) 0.0213(11) -0.0002(7) 0.0085(8) 0.0004(8)
  N6 0.012(3) 0.013(3) 0.023(4) -0.004(3) 0.006(3) -0.002(3)
  N4 0.015(3) 0.009(3) 0.024(4) 0.001(3) 0.005(3) -0.002(3)
  N1 0.008(3) 0.011(3) 0.023(4) 0.003(3) 0.005(3) 0.002(3)
  N5 0.010(3) 0.012(3) 0.019(4) 0.000(3) 0.005(3) 0.003(3)
  N3 0.012(3) 0.010(3) 0.030(4) -0.001(3) 0.010(3) -0.002(3)
  N2 0.013(3) 0.010(3) 0.022(4) 0.001(3) 0.010(3) 0.001(3)
  C2 0.011(4) 0.006(3) 0.019(4) 0.002(3) 0.003(3) -0.001(3)
  C15 0.012(4) 0.009(4) 0.022(4) 0.002(3) 0.005(3) 0.003(3)
  O32 0.013(3) 0.014(3) 0.037(4) 0.005(2) 0.012(3) 0.007(3)
  C18 0.017(4) 0.010(4) 0.018(4) -0.001(3) 0.006(3) -0.002(3)
  C5 0.016(4) 0.015(4) 0.018(4) 0.001(3) 0.010(3) 0.002(3)
  C8 0.007(3) 0.014(4) 0.017(4) 0.002(3) 0.004(3) -0.002(3)
  C13 0.013(4) 0.006(3) 0.012(4) 0.003(3) 0.006(3) 0.003(3)
  C11 0.010(4) 0.014(4) 0.023(4) 0.004(3) 0.007(3) 0.006(3)
  C3 0.012(4) 0.018(4) 0.019(4) 0.006(3) 0.005(3) 0.003(3)
  C14 0.019(4) 0.015(4) 0.021(5) 0.002(3) 0.008(4) 0.004(3)
  C16 0.013(4) 0.011(4) 0.034(5) -0.001(3) 0.010(4) 0.003(4)
  C1 0.017(4) 0.013(4) 0.024(5) -0.004(3) 0.008(4) 0.002(3)
  C9 0.019(4) 0.008(4) 0.025(5) 0.000(3) 0.007(4) 0.002(3)
  C6 0.011(4) 0.014(4) 0.016(4) 0.003(3) 0.007(3) 0.002(3)
  C4 0.018(4) 0.014(4) 0.026(5) 0.001(3) 0.009(4) 0.001(4)
  C7 0.012(4) 0.011(4) 0.017(4) 0.005(3) 0.000(3) 0.005(3)
  C12 0.019(4) 0.014(4) 0.022(5) 0.001(3) 0.012(4) 0.000(3)
  C17 0.024(4) 0.014(4) 0.032(5) 0.003(3) 0.019(4) -0.001(4)
  C31 0.011(4) 0.026(5) 0.023(5) 0.001(3) 0.005(4) 0.008(4)
  C30 0.016(4) 0.025(5) 0.037(6) 0.006(4) 0.009(4) 0.003(4)
  C10 0.011(4) 0.018(4) 0.025(5) -0.003(3) 0.007(4) -0.005(4)
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 N1 . 2.181(7) ?
  Fe1 N5 . 2.182(7) ?
  Fe1 N3 . 2.189(8) ?
  Fe1 N6 . 2.197(7) ?
  Fe1 N4 . 2.208(7) ?
  Fe1 N2 . 2.221(7) ?
  N6 C14 . 1.334(11) ?
  N6 C18 . 1.356(11) ?
  N4 C8 . 1.342(11) ?
  N4 C12 . 1.344(11) ?
  N1 C1 . 1.473(11) ?
  N5 C13 . 1.487(10) ?
  N3 C7 . 1.474(10) ?
  N2 C6 . 1.333(10) ?
  N2 C2 . 1.369(10) ?
  C2 C3 . 1.386(12) ?
  C2 C1 . 1.496(12) ?
  C15 C16 . 1.376(12) ?
  C15 C14 . 1.392(11) ?
  O32 C31 . 1.440(10) ?
  C18 C17 . 1.394(12) ?
  C5 C4 . 1.386(12) ?
  C5 C6 . 1.390(12) ?
  C8 C9 . 1.395(11) ?
  C8 C7 . 1.503(11) ?
  C13 C14 . 1.528(11) ?
  C11 C10 . 1.401(13) ?
  C11 C12 . 1.401(11) ?
  C3 C4 . 1.406(12) ?
  C16 C17 . 1.389(12) ?
  C9 C10 . 1.384(12) ?
  C31 C30 . 1.510(13) ?