#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300093.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_2300093
_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  10.8041(9)
_cell_length_b  21.6945(14)
_cell_length_c  11.395(4)
_cell_angle_alpha  90.00
_cell_angle_beta  117.33(3)
_cell_angle_gamma  90.00
_cell_volume  2372.7(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  118.0(10)
_exptl_crystal_density_diffrn  1.392
_diffrn_ambient_temperature  118.0(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 0.02844(7) 0.13394(3) 0.80450(7) 0.0227(2) Uani d . 1 . . Fe
  Cl2 0.26469(11) 0.27405(6) 1.08044(12) 0.0336(3) Uani d . 1 . . Cl
  Cl1 -0.13622(12) 0.06958(6) 1.06252(11) 0.0309(3) Uani d . 1 . . Cl
  N6 -0.1439(4) 0.18945(18) 0.7646(4) 0.0270(9) Uani d . 1 . . N
  N4 0.2316(5) 0.1009(2) 0.8755(5) 0.0338(10) Uani d . 1 . . N
  N1 -0.0619(4) 0.0509(2) 0.8160(4) 0.0299(9) Uani d . 1 . . N
  H1A -0.1048 0.0547 0.8726 0.036 Uiso d R 1 . . H
  H1B 0.0110 0.0224 0.8396 0.036 Uiso d R 1 . . H
  N5 0.0959(4) 0.21908(18) 0.7674(4) 0.0231(8) Uani d . 1 . . N
  H5A 0.1472 0.2338 0.8562 0.028 Uiso d R 1 . . H
  H5B 0.1751 0.2215 0.7421 0.028 Uiso d R 1 . . H
  N3 0.1005(5) 0.1429(3) 1.0074(6) 0.0581(18) Uani d . 1 . . N
  H3A 0.0379 0.1379 1.0234 0.070 Uiso d R 1 . . H
  H3B 0.1224 0.1830 1.0147 0.070 Uiso d R 1 . . H
  N2 -0.0502(4) 0.10136(19) 0.6105(4) 0.0247(8) Uani d . 1 . . N
  C2 -0.1391(5) 0.0534(2) 0.5792(5) 0.0266(10) Uani d . 1 . . C
  C15 -0.2561(5) 0.2855(2) 0.6706(5) 0.0283(10) Uani d . 1 . . C
  H15 -0.2559 0.3230 0.6277 0.034 Uiso calc R 1 . . H
  O32 0.3050(5) 0.3907(3) 0.9344(6) 0.0660(14) Uani d . 1 . . O
  H32 0.280(2) 0.344(4) 0.983(4) 0.099 Uiso calc R 1 . . H
  C18 -0.2484(5) 0.1780(3) 0.7948(5) 0.0322(11) Uani d . 1 . . C
  H18 -0.2449 0.1409 0.8406 0.039 Uiso calc R 1 . . H
  C5 -0.0673(5) 0.0941(2) 0.3932(5) 0.0314(11) Uani d . 1 . . C
  H5 -0.0409 0.1092 0.3296 0.038 Uiso calc R 1 . . H
  C8 0.2991(5) 0.0919(2) 1.0067(6) 0.0347(12) Uani d . 1 . . C
  C13 -0.0256(5) 0.2573(2) 0.6800(5) 0.0265(10) Uani d . 1 . . C
  H13A -0.0511 0.2483 0.5865 0.032 Uiso calc R 1 . . H
  H13B -0.0010 0.3015 0.6964 0.032 Uiso calc R 1 . . H
  C11 0.4451(7) 0.0848(3) 0.8649(7) 0.0464(16) Uani d . 1 . . C
  H11 0.4935 0.0827 0.8134 0.056 Uiso calc R 1 . . H
  C3 -0.1947(6) 0.0247(2) 0.4579(5) 0.0336(11) Uani d . 1 . . C
  H3 -0.2574 -0.0088 0.4394 0.040 Uiso calc R 1 . . H
  C14 -0.1472(5) 0.2438(2) 0.7058(5) 0.0238(9) Uani d . 1 . . C
  C16 -0.3647(5) 0.2716(2) 0.6986(5) 0.0311(11) Uani d . 1 . . C
  H16 -0.4411 0.2991 0.6741 0.037 Uiso calc R 1 . . H
  C1 -0.1752(5) 0.0327(2) 0.6874(5) 0.0310(11) Uani d . 1 . . C
  H1AA -0.2636 0.0522 0.6743 0.037 Uiso calc R 1 . . H
  H1BB -0.1875 -0.0126 0.6839 0.037 Uiso calc R 1 . . H
  C9 0.4400(6) 0.0791(3) 1.0715(6) 0.0402(13) Uani d . 1 . . C
  H9 0.4854 0.0729 1.1644 0.048 Uiso calc R 1 . . H
  C6 -0.0150(5) 0.1209(2) 0.5168(5) 0.0296(10) Uani d . 1 . . C
  H6 0.0482 0.1544 0.5370 0.036 Uiso calc R 1 . . H
  C4 -0.1581(6) 0.0453(3) 0.3636(5) 0.0366(12) Uani d . 1 . . C
  H4 -0.1951 0.0261 0.2794 0.044 Uiso calc R 1 . . H
  C7 0.2103(6) 0.0973(4) 1.0748(6) 0.0525(19) Uani d . 1 . . C
  H7A 0.1680 0.0568 1.0747 0.063 Uiso calc R 1 . . H
  H7B 0.2682 0.1100 1.1678 0.063 Uiso calc R 1 . . H
  C12 0.3043(6) 0.0974(2) 0.8068(7) 0.0385(13) Uani d . 1 . . C
  H12 0.2567 0.1038 0.7141 0.046 Uiso calc R 1 . . H
  C17 -0.3598(5) 0.2168(2) 0.7633(5) 0.0317(11) Uani d . 1 . . C
  H17 -0.4320 0.2063 0.7853 0.038 Uiso calc R 1 . . H
  C31 0.4475(7) 0.3928(3) 0.9705(7) 0.0524(16) Uani d . 1 . . C
  H31A 0.4994 0.3955 1.0680 0.063 Uiso calc R 1 . . H
  H31B 0.4661 0.4312 0.9344 0.063 Uiso calc R 1 . . H
  C30 0.5044(7) 0.3405(4) 0.9271(7) 0.061(2) Uani d . 1 . . C
  H30A 0.4942 0.3024 0.9681 0.091 Uiso calc R 1 . . H
  H30B 0.6032 0.3478 0.9538 0.091 Uiso calc R 1 . . H
  H30C 0.4534 0.3367 0.8308 0.091 Uiso calc R 1 . . H
  C10 0.5143(6) 0.0753(3) 1.0008(7) 0.0434(14) Uani d . 1 . . C
  H10 0.6112 0.0663 1.0440 0.052 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 0.0113(3) 0.0267(4) 0.0313(4) -0.0008(3) 0.0108(3) -0.0062(3)
  Cl2 0.0172(5) 0.0509(8) 0.0349(6) -0.0059(5) 0.0139(5) -0.0084(5)
  Cl1 0.0252(6) 0.0421(7) 0.0282(5) 0.0137(5) 0.0148(5) 0.0027(5)
  N6 0.0109(17) 0.025(2) 0.040(2) 0.0003(15) 0.0079(16) 0.0057(17)
  N4 0.037(2) 0.026(2) 0.052(3) -0.0109(18) 0.033(2) -0.0114(19)
  N1 0.025(2) 0.039(2) 0.025(2) 0.0149(17) 0.0103(17) -0.0003(16)
  N5 0.0163(17) 0.026(2) 0.0297(19) -0.0017(15) 0.0130(15) -0.0018(15)
  N3 0.027(2) 0.087(4) 0.074(4) -0.024(3) 0.034(3) -0.050(3)
  N2 0.0191(18) 0.036(2) 0.0195(18) 0.0080(16) 0.0094(15) 0.0008(15)
  C2 0.024(2) 0.031(2) 0.026(2) 0.0091(19) 0.0123(19) 0.0045(18)
  C15 0.020(2) 0.025(2) 0.039(3) 0.0015(18) 0.012(2) 0.0025(19)
  O32 0.047(3) 0.070(3) 0.089(4) 0.010(2) 0.038(3) 0.014(3)
  C18 0.014(2) 0.036(3) 0.041(3) -0.0027(19) 0.008(2) 0.008(2)
  C5 0.035(3) 0.035(3) 0.023(2) 0.007(2) 0.013(2) 0.0025(19)
  C8 0.030(3) 0.034(3) 0.047(3) -0.018(2) 0.023(2) -0.020(2)
  C13 0.023(2) 0.025(2) 0.033(2) 0.0016(18) 0.015(2) 0.0004(18)
  C11 0.055(4) 0.025(3) 0.084(5) 0.004(2) 0.053(4) 0.004(3)
  C3 0.038(3) 0.031(3) 0.029(2) 0.003(2) 0.013(2) -0.002(2)
  C14 0.020(2) 0.020(2) 0.031(2) -0.0011(17) 0.0111(19) 0.0020(17)
  C16 0.019(2) 0.028(2) 0.044(3) 0.0058(19) 0.013(2) 0.002(2)
  C1 0.031(3) 0.034(3) 0.028(2) 0.001(2) 0.013(2) -0.001(2)
  C9 0.032(3) 0.035(3) 0.056(3) -0.008(2) 0.023(3) -0.010(2)
  C6 0.024(2) 0.038(3) 0.029(2) 0.006(2) 0.014(2) 0.000(2)
  C4 0.050(3) 0.038(3) 0.020(2) 0.006(2) 0.015(2) -0.003(2)
  C7 0.028(3) 0.103(6) 0.029(3) -0.022(3) 0.014(2) -0.024(3)
  C12 0.048(3) 0.023(3) 0.066(4) 0.006(2) 0.044(3) 0.004(2)
  C17 0.017(2) 0.036(3) 0.044(3) -0.0025(19) 0.015(2) 0.006(2)
  C31 0.037(3) 0.059(4) 0.059(4) 0.002(3) 0.020(3) 0.006(3)
  C30 0.048(4) 0.091(6) 0.045(4) 0.027(4) 0.023(3) 0.013(4)
  C10 0.034(3) 0.025(3) 0.079(4) 0.000(2) 0.033(3) -0.003(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 N3 . 2.082(6) ?
  Fe1 N1 . 2.082(5) ?
  Fe1 N6 . 2.085(4) ?
  Fe1 N4 . 2.087(5) ?
  Fe1 N2 . 2.094(4) ?
  Fe1 N5 . 2.099(4) ?
  N6 C18 . 1.346(6) ?
  N6 C14 . 1.347(6) ?
  N4 C12 . 1.341(6) ?
  N4 C8 . 1.344(7) ?
  N1 C1 . 1.468(6) ?
  N5 C13 . 1.484(6) ?
  N3 C7 . 1.462(9) ?
  N2 C2 . 1.348(6) ?
  N2 C6 . 1.355(6) ?
  C2 C3 . 1.377(7) ?
  C2 C1 . 1.522(6) ?
  C15 C16 . 1.384(7) ?
  C15 C14 . 1.389(6) ?
  O32 C31 . 1.400(7) ?
  C18 C17 . 1.375(7) ?
  C5 C4 . 1.377(8) ?
  C5 C6 . 1.382(7) ?
  C8 C9 . 1.382(8) ?
  C8 C7 . 1.489(7) ?
  C13 C14 . 1.501(6) ?
  C11 C12 . 1.378(8) ?
  C11 C10 . 1.392(10) ?
  C3 C4 . 1.378(7) ?
  C16 C17 . 1.387(7) ?
  C9 C10 . 1.376(8) ?
  C31 C30 . 1.480(10) ?
_cod_database_code 2300093