#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300094.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_2300094
_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
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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
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  10.7098(17)
_cell_length_b  21.5711(13)
_cell_length_c  11.356(4)
_cell_angle_alpha  90.00
_cell_angle_beta  116.62(3)
_cell_angle_gamma  90.00
_cell_volume  2345.5(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.408
_diffrn_ambient_temperature  100(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_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 0.02566(6) 0.13334(3) 0.80177(6) 0.01536(19) Uani d . 1 . . Fe
  Cl2 0.26794(10) 0.27443(5) 1.08067(10) 0.0233(2) Uani d . 1 . . Cl
  Cl1 -0.13660(10) 0.07046(5) 1.06507(10) 0.0209(2) Uani d . 1 . . Cl
  N6 -0.1446(3) 0.18489(16) 0.7613(3) 0.0193(7) Uani d . 1 . . N
  N4 0.2194(4) 0.10005(16) 0.8678(4) 0.0209(7) Uani d . 1 . . N
  N1 -0.0579(3) 0.05174(16) 0.8199(3) 0.0189(7) Uani d . 1 . . N
  H1A -0.1007 0.0556 0.8766 0.023 Uiso d R 1 . . H
  H1B 0.0151 0.0233 0.8436 0.023 Uiso d R 1 . . H
  N5 0.0973(3) 0.21639(16) 0.7700(4) 0.0194(7) Uani d . 1 . . N
  H5A 0.1486 0.2311 0.8588 0.023 Uiso d R 1 . . H
  H5B 0.1765 0.2188 0.7447 0.023 Uiso d R 1 . . H
  N3 0.0913(4) 0.14741(17) 0.9965(4) 0.0223(8) Uani d . 1 . . N
  H3A 0.0286 0.1424 1.0125 0.027 Uiso d R 1 . . H
  H3B 0.1131 0.1875 1.0038 0.027 Uiso d R 1 . . H
  N2 -0.0475(3) 0.10278(16) 0.6146(3) 0.0184(7) Uani d . 1 . . N
  C2 -0.1369(4) 0.05401(19) 0.5837(4) 0.0181(8) Uani d . 1 . . C
  C15 -0.2559(4) 0.2827(2) 0.6729(4) 0.0220(9) Uani d . 1 . . C
  H15 -0.2551 0.3209 0.6318 0.026 Uiso calc R 1 . . H
  O32 0.3055(4) 0.3910(2) 0.9324(5) 0.0490(11) Uani d . 1 . . O
  H32 0.2865(14) 0.347(3) 0.980(3) 0.073 Uiso calc R 1 . . H
  C18 -0.2507(4) 0.1727(2) 0.7913(4) 0.0223(9) Uani d . 1 . . C
  H18 -0.2487 0.1348 0.8346 0.027 Uiso calc R 1 . . H
  C5 -0.0655(4) 0.0971(2) 0.3966(4) 0.0232(9) Uani d . 1 . . C
  H5 -0.0381 0.1125 0.3333 0.028 Uiso calc R 1 . . H
  C8 0.2899(4) 0.09322(19) 0.9997(4) 0.0211(8) Uani d . 1 . . C
  C13 -0.0221(4) 0.2552(2) 0.6820(4) 0.0214(9) Uani d . 1 . . C
  H13A -0.0449 0.2465 0.5890 0.026 Uiso calc R 1 . . H
  H13B 0.0026 0.2996 0.6995 0.026 Uiso calc R 1 . . H
  C11 0.4336(5) 0.0815(2) 0.8548(5) 0.0293(10) Uani d . 1 . . C
  H11 0.4814 0.0776 0.8021 0.035 Uiso calc R 1 . . H
  C3 -0.1933(5) 0.0263(2) 0.4619(4) 0.0240(9) Uani d . 1 . . C
  H3 -0.2560 -0.0076 0.4439 0.029 Uiso calc R 1 . . H
  C14 -0.1461(4) 0.24092(19) 0.7060(4) 0.0192(8) Uani d . 1 . . C
  C16 -0.3655(4) 0.2682(2) 0.7001(5) 0.0245(9) Uani d . 1 . . C
  H16 -0.4421 0.2958 0.6767 0.029 Uiso calc R 1 . . H
  C1 -0.1709(4) 0.0325(2) 0.6919(4) 0.0203(8) Uani d . 1 . . C
  H1AA -0.2605 0.0508 0.6800 0.024 Uiso calc R 1 . . H
  H1BB -0.1803 -0.0132 0.6891 0.024 Uiso calc R 1 . . H
  C9 0.4314(5) 0.0809(2) 1.0631(5) 0.0292(10) Uani d . 1 . . C
  H9 0.4779 0.0767 1.1562 0.035 Uiso calc R 1 . . H
  C6 -0.0132(4) 0.12332(19) 0.5200(4) 0.0195(8) Uani d . 1 . . C
  H6 0.0495 0.1573 0.5398 0.023 Uiso calc R 1 . . H
  C4 -0.1586(5) 0.0479(2) 0.3654(4) 0.0251(9) Uani d . 1 . . C
  H4 -0.1973 0.0295 0.2804 0.030 Uiso calc R 1 . . H
  C7 0.2016(4) 0.1015(2) 1.0703(4) 0.0233(9) Uani d . 1 . . C
  H7A 0.1589 0.0615 1.0751 0.028 Uiso calc R 1 . . H
  H7B 0.2598 0.1164 1.1612 0.028 Uiso calc R 1 . . H
  C12 0.2915(5) 0.0939(2) 0.7968(5) 0.0246(9) Uani d . 1 . . C
  H12 0.2431 0.0983 0.7038 0.030 Uiso calc R 1 . . H
  C17 -0.3618(4) 0.2122(2) 0.7626(4) 0.0228(9) Uani d . 1 . . C
  H17 -0.4345 0.2014 0.7851 0.027 Uiso calc R 1 . . H
  C31 0.4488(6) 0.3963(3) 0.9675(6) 0.0422(13) Uani d . 1 . . C
  H31A 0.5007 0.4001 1.0645 0.051 Uiso calc R 1 . . H
  H31B 0.4643 0.4349 0.9287 0.051 Uiso calc R 1 . . H
  C30 0.5076(6) 0.3428(3) 0.9241(6) 0.0438(14) Uani d . 1 . . C
  H30A 0.4971 0.3046 0.9656 0.066 Uiso calc R 1 . . H
  H30B 0.6068 0.3502 0.9502 0.066 Uiso calc R 1 . . H
  H30C 0.4572 0.3386 0.8281 0.066 Uiso calc R 1 . . H
  C10 0.5047(5) 0.0748(2) 0.9898(6) 0.0322(11) Uani d . 1 . . C
  H10 0.6020 0.0661 1.0315 0.039 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 0.0088(3) 0.0154(3) 0.0229(3) 0.0001(2) 0.0081(2) -0.0003(2)
  Cl2 0.0133(4) 0.0248(5) 0.0335(5) -0.0025(4) 0.0120(4) -0.0050(4)
  Cl1 0.0170(5) 0.0228(5) 0.0265(5) 0.0039(4) 0.0129(4) 0.0024(4)
  N6 0.0119(16) 0.0197(17) 0.0257(18) 0.0011(13) 0.0079(14) 0.0025(14)
  N4 0.0175(17) 0.0151(16) 0.034(2) -0.0005(13) 0.0152(15) -0.0007(14)
  N1 0.0140(16) 0.0172(17) 0.0268(18) 0.0013(13) 0.0105(14) -0.0005(13)
  N5 0.0135(16) 0.0184(17) 0.0268(18) -0.0010(13) 0.0093(14) -0.0001(14)
  N3 0.0156(17) 0.0239(19) 0.033(2) -0.0001(14) 0.0162(15) -0.0027(15)
  N2 0.0127(15) 0.0210(17) 0.0229(17) 0.0030(13) 0.0094(14) -0.0006(14)
  C2 0.0137(18) 0.020(2) 0.0207(19) 0.0015(15) 0.0074(16) 0.0028(15)
  C15 0.019(2) 0.017(2) 0.030(2) 0.0003(16) 0.0099(17) 0.0020(16)
  O32 0.037(2) 0.040(2) 0.074(3) 0.0109(18) 0.028(2) 0.016(2)
  C18 0.0117(19) 0.026(2) 0.029(2) -0.0019(16) 0.0087(17) 0.0019(17)
  C5 0.024(2) 0.026(2) 0.022(2) 0.0007(18) 0.0123(18) 0.0015(16)
  C8 0.019(2) 0.0148(19) 0.030(2) -0.0047(15) 0.0113(18) -0.0044(15)
  C13 0.021(2) 0.018(2) 0.029(2) 0.0018(16) 0.0140(18) 0.0012(16)
  C11 0.024(2) 0.020(2) 0.053(3) 0.0011(18) 0.026(2) 0.000(2)
  C3 0.021(2) 0.022(2) 0.030(2) -0.0010(17) 0.0115(19) -0.0019(17)
  C14 0.019(2) 0.017(2) 0.022(2) -0.0017(15) 0.0095(17) 0.0024(15)
  C16 0.015(2) 0.022(2) 0.035(2) 0.0030(16) 0.0105(18) -0.0003(18)
  C1 0.017(2) 0.022(2) 0.024(2) -0.0027(16) 0.0106(17) -0.0008(16)
  C9 0.022(2) 0.024(2) 0.040(3) -0.0021(18) 0.012(2) -0.0031(19)
  C6 0.0163(19) 0.018(2) 0.027(2) -0.0012(15) 0.0125(17) 0.0000(16)
  C4 0.022(2) 0.028(2) 0.022(2) 0.0014(18) 0.0069(18) -0.0008(17)
  C7 0.0151(19) 0.032(2) 0.020(2) 0.0026(17) 0.0048(16) -0.0014(17)
  C12 0.021(2) 0.021(2) 0.036(2) 0.0016(17) 0.0169(19) -0.0006(17)
  C17 0.0134(19) 0.025(2) 0.032(2) -0.0016(16) 0.0121(17) 0.0015(17)
  C31 0.030(3) 0.040(3) 0.055(3) -0.001(2) 0.017(3) 0.002(3)
  C30 0.036(3) 0.056(4) 0.040(3) 0.020(3) 0.018(2) 0.011(3)
  C10 0.015(2) 0.023(2) 0.057(3) -0.0004(17) 0.015(2) -0.004(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 N4 . 1.997(4) ?
  Fe1 N6 . 2.006(3) ?
  Fe1 N2 . 2.019(4) ?
  Fe1 N3 . 2.021(4) ?
  Fe1 N1 . 2.026(4) ?
  Fe1 N5 . 2.044(4) ?
  N6 C18 . 1.350(5) ?
  N6 C14 . 1.359(5) ?
  N4 C12 . 1.349(5) ?
  N4 C8 . 1.350(6) ?
  N1 C1 . 1.475(5) ?
  N5 C13 . 1.479(5) ?
  N3 C7 . 1.480(5) ?
  N2 C6 . 1.355(5) ?
  N2 C2 . 1.358(5) ?
  C2 C3 . 1.373(6) ?
  C2 C1 . 1.504(5) ?
  C15 C16 . 1.378(6) ?
  C15 C14 . 1.392(6) ?
  O32 C31 . 1.406(6) ?
  C18 C17 . 1.378(6) ?
  C5 C6 . 1.377(6) ?
  C5 C4 . 1.390(6) ?
  C8 C9 . 1.381(6) ?
  C8 C7 . 1.500(6) ?
  C13 C14 . 1.503(6) ?
  C11 C10 . 1.381(8) ?
  C11 C12 . 1.387(6) ?
  C3 C4 . 1.386(6) ?
  C16 C17 . 1.393(6) ?
  C9 C10 . 1.384(7) ?
  C31 C30 . 1.500(8) ?
_cod_database_code 2300094