#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300095.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_2300095
_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  10.9348(7)
_cell_length_b  21.9329(16)
_cell_length_c  11.484(5)
_cell_angle_alpha  90.00
_cell_angle_beta  117.59(2)
_cell_angle_gamma  90.00
_cell_volume  2441.0(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  200.0(10)
_exptl_crystal_density_diffrn  1.353
_diffrn_ambient_temperature  200.0(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 0.02826(7) 0.13452(3) 0.80631(7) 0.0252(2) Uani d . 1 . . Fe
  Cl2 0.25376(13) 0.27338(6) 1.07564(14) 0.0414(3) Uani d . 1 . . Cl
  Cl1 -0.13745(12) 0.06834(6) 1.05956(12) 0.0327(3) Uani d . 1 . . Cl
  N6 -0.1474(4) 0.19467(19) 0.7692(4) 0.0292(9) Uani d . 1 . . N
  N4 0.2416(4) 0.10346(19) 0.8798(5) 0.0333(9) Uani d . 1 . . N
  N1 -0.0694(4) 0.04893(18) 0.8119(4) 0.0286(9) Uani d . 1 . . N
  H1A -0.1122 0.0528 0.8686 0.034 Uiso d R 1 . . H
  H1B 0.0036 0.0205 0.8356 0.034 Uiso d R 1 . . H
  N5 0.0884(4) 0.22268(19) 0.7611(4) 0.0317(9) Uani d . 1 . . N
  H5A 0.1397 0.2374 0.8499 0.038 Uiso d R 1 . . H
  H5B 0.1676 0.2251 0.7358 0.038 Uiso d R 1 . . H
  N3 0.1093(4) 0.1376(2) 1.0195(4) 0.0329(9) Uani d . 1 . . N
  H3A 0.0466 0.1326 1.0354 0.039 Uiso d R 1 . . H
  H3B 0.1311 0.1777 1.0268 0.039 Uiso d R 1 . . H
  N2 -0.0571(4) 0.09854(19) 0.6039(4) 0.0287(9) Uani d . 1 . . N
  C2 -0.1430(5) 0.0509(2) 0.5757(5) 0.0296(10) Uani d . 1 . . C
  C15 -0.2613(6) 0.2875(3) 0.6678(6) 0.0415(13) Uani d . 1 . . C
  H15 -0.2627 0.3240 0.6226 0.050 Uiso calc R 1 . . H
  O32 0.3060(7) 0.3868(3) 0.9371(8) 0.109(3) Uani d . 1 . . O
  H32 0.279(3) 0.340(5) 0.985(5) 0.163 Uiso calc R 1 . . H
  C18 -0.2509(5) 0.1836(2) 0.7985(5) 0.0354(11) Uani d . 1 . . C
  H18 -0.2467 0.1475 0.8460 0.042 Uiso calc R 1 . . H
  C5 -0.0731(6) 0.0900(3) 0.3890(5) 0.0407(13) Uani d . 1 . . C
  H5 -0.0475 0.1045 0.3254 0.049 Uiso calc R 1 . . H
  C8 0.3076(5) 0.0909(2) 1.0106(6) 0.0333(11) Uani d . 1 . . C
  C13 -0.0335(6) 0.2599(2) 0.6768(6) 0.0389(13) Uani d . 1 . . C
  H13A -0.0616 0.2507 0.5834 0.047 Uiso calc R 1 . . H
  H13B -0.0090 0.3036 0.6920 0.047 Uiso calc R 1 . . H
  C11 0.4551(6) 0.0886(3) 0.8723(8) 0.0511(17) Uani d . 1 . . C
  H11 0.5041 0.0886 0.8222 0.061 Uiso calc R 1 . . H
  C3 -0.1977(6) 0.0212(3) 0.4551(5) 0.0400(12) Uani d . 1 . . C
  H3 -0.2590 -0.0122 0.4378 0.048 Uiso calc R 1 . . H
  C14 -0.1520(5) 0.2471(2) 0.7054(5) 0.0324(11) Uani d . 1 . . C
  C16 -0.3675(6) 0.2745(3) 0.6961(7) 0.0444(14) Uani d . 1 . . C
  H16 -0.4436 0.3016 0.6696 0.053 Uiso calc R 1 . . H
  C1 -0.1786(6) 0.0313(3) 0.6830(5) 0.0382(12) Uani d . 1 . . C
  H1AA -0.2665 0.0505 0.6683 0.046 Uiso calc R 1 . . H
  H1BB -0.1909 -0.0135 0.6799 0.046 Uiso calc R 1 . . H
  C9 0.4465(5) 0.0765(3) 1.0741(7) 0.0438(14) Uani d . 1 . . C
  H9 0.4904 0.0675 1.1654 0.053 Uiso calc R 1 . . H
  C6 -0.0228(6) 0.1174(3) 0.5098(5) 0.0355(11) Uani d . 1 . . C
  H6 0.0386 0.1509 0.5287 0.043 Uiso calc R 1 . . H
  C4 -0.1620(6) 0.0409(3) 0.3613(6) 0.0451(14) Uani d . 1 . . C
  H4 -0.1979 0.0211 0.2784 0.054 Uiso calc R 1 . . H
  C7 0.2204(5) 0.0921(3) 1.0793(5) 0.0372(12) Uani d . 1 . . C
  H7A 0.1796 0.0513 1.0742 0.045 Uiso calc R 1 . . H
  H7B 0.2786 0.1022 1.1731 0.045 Uiso calc R 1 . . H
  C12 0.3165(6) 0.1022(3) 0.8145(7) 0.0425(13) Uani d . 1 . . C
  H12 0.2712 0.1112 0.7232 0.051 Uiso calc R 1 . . H
  C17 -0.3626(5) 0.2215(3) 0.7636(6) 0.0410(13) Uani d . 1 . . C
  H17 -0.4343 0.2117 0.7852 0.049 Uiso calc R 1 . . H
  C31 0.4467(9) 0.3881(4) 0.9739(11) 0.086(3) Uani d . 1 . . C
  H31A 0.4982 0.3884 1.0710 0.103 Uiso calc R 1 . . H
  H31B 0.4674 0.4269 0.9424 0.103 Uiso calc R 1 . . H
  C30 0.4979(11) 0.3391(6) 0.9270(9) 0.111(4) Uani d . 1 . . C
  H30A 0.4950 0.3012 0.9709 0.167 Uiso calc R 1 . . H
  H30B 0.5933 0.3478 0.9460 0.167 Uiso calc R 1 . . H
  H30C 0.4405 0.3348 0.8319 0.167 Uiso calc R 1 . . H
  C10 0.5213(6) 0.0750(3) 1.0049(8) 0.0527(17) Uani d . 1 . . C
  H10 0.6166 0.0649 1.0476 0.063 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 0.0198(4) 0.0244(4) 0.0352(4) 0.0008(3) 0.0160(3) 0.0006(3)
  Cl2 0.0346(6) 0.0417(7) 0.0565(8) -0.0068(5) 0.0285(6) -0.0093(6)
  Cl1 0.0310(6) 0.0343(6) 0.0419(6) 0.0047(5) 0.0247(5) 0.0029(5)
  N6 0.0238(19) 0.026(2) 0.040(2) 0.0002(16) 0.0165(17) 0.0029(17)
  N4 0.025(2) 0.029(2) 0.050(3) -0.0007(17) 0.0219(19) -0.0023(19)
  N1 0.029(2) 0.026(2) 0.037(2) 0.0011(16) 0.0202(18) -0.0008(16)
  N5 0.026(2) 0.036(2) 0.041(2) -0.0028(17) 0.0222(18) -0.0011(18)
  N3 0.030(2) 0.034(2) 0.042(2) -0.0009(18) 0.0223(19) -0.0030(18)
  N2 0.026(2) 0.031(2) 0.030(2) -0.0015(17) 0.0141(17) -0.0004(16)
  C2 0.023(2) 0.034(3) 0.031(2) -0.0001(19) 0.012(2) -0.0014(19)
  C15 0.037(3) 0.032(3) 0.060(4) 0.008(2) 0.026(3) 0.011(2)
  O32 0.090(5) 0.086(5) 0.179(8) 0.028(4) 0.086(5) 0.045(5)
  C18 0.027(2) 0.035(3) 0.047(3) -0.001(2) 0.020(2) 0.002(2)
  C5 0.048(3) 0.046(3) 0.035(3) 0.002(3) 0.025(3) 0.004(2)
  C8 0.025(2) 0.026(2) 0.048(3) -0.0032(19) 0.016(2) -0.008(2)
  C13 0.049(3) 0.026(3) 0.057(3) 0.006(2) 0.038(3) 0.008(2)
  C11 0.041(3) 0.032(3) 0.099(5) 0.000(2) 0.049(4) -0.001(3)
  C3 0.035(3) 0.042(3) 0.040(3) -0.007(2) 0.014(2) -0.008(2)
  C14 0.034(3) 0.026(2) 0.042(3) 0.002(2) 0.021(2) 0.002(2)
  C16 0.033(3) 0.033(3) 0.072(4) 0.012(2) 0.029(3) 0.008(3)
  C1 0.035(3) 0.046(3) 0.037(3) -0.011(2) 0.019(2) -0.002(2)
  C9 0.025(3) 0.036(3) 0.061(4) 0.000(2) 0.013(2) -0.006(3)
  C6 0.036(3) 0.039(3) 0.037(3) 0.000(2) 0.022(2) 0.002(2)
  C4 0.050(3) 0.047(3) 0.036(3) -0.001(3) 0.018(3) -0.005(2)
  C7 0.031(3) 0.039(3) 0.035(3) 0.002(2) 0.011(2) -0.001(2)
  C12 0.037(3) 0.041(3) 0.065(4) 0.005(2) 0.036(3) 0.005(3)
  C17 0.027(2) 0.043(3) 0.062(4) 0.002(2) 0.028(3) 0.006(3)
  C31 0.072(6) 0.077(6) 0.115(8) 0.006(5) 0.049(6) 0.009(6)
  C30 0.120(8) 0.155(11) 0.075(6) 0.086(8) 0.059(6) 0.044(6)
  C10 0.024(3) 0.037(3) 0.093(5) 0.001(2) 0.024(3) -0.006(3)
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 . 2.175(4) ?
  Fe1 N5 . 2.181(4) ?
  Fe1 N3 . 2.185(4) ?
  Fe1 N4 . 2.190(4) ?
  Fe1 N6 . 2.203(4) ?
  Fe1 N2 . 2.210(4) ?
  N6 C18 . 1.344(6) ?
  N6 C14 . 1.352(6) ?
  N4 C12 . 1.342(6) ?
  N4 C8 . 1.360(7) ?
  N1 C1 . 1.459(6) ?
  N5 C13 . 1.477(7) ?
  N3 C7 . 1.472(6) ?
  N2 C2 . 1.340(6) ?
  N2 C6 . 1.362(6) ?
  C2 C3 . 1.390(7) ?
  C2 C1 . 1.516(7) ?
  C15 C16 . 1.374(8) ?
  C15 C14 . 1.386(7) ?
  O32 C31 . 1.395(10) ?
  C18 C17 . 1.375(7) ?
  C5 C6 . 1.372(8) ?
  C5 C4 . 1.386(8) ?
  C8 C9 . 1.383(7) ?
  C8 C7 . 1.493(7) ?
  C13 C14 . 1.503(7) ?
  C11 C12 . 1.377(8) ?
  C11 C10 . 1.382(10) ?
  C3 C4 . 1.375(8) ?
  C16 C17 . 1.383(8) ?
  C9 C10 . 1.379(9) ?
  C31 C30 . 1.426(13) ?