#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300096.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_2300096
_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  10.7322(14)
_cell_length_b  21.5055(7)
_cell_length_c  11.323(2)
_cell_angle_alpha  90.00
_cell_angle_beta  117.184(17)
_cell_angle_gamma  90.00
_cell_volume  2324.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  10(2)
_exptl_crystal_density_diffrn  1.421
_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 0.02410(5) 0.13315(2) 0.80247(5) 0.00395(14) Uani d . 1 . . Fe
  Cl2 0.26959(8) 0.27370(4) 1.08624(8) 0.00741(18) Uani d . 1 . . Cl
  Cl1 -0.14068(8) 0.06988(4) 1.06312(8) 0.00677(18) Uani d . 1 . . Cl
  N6 -0.1460(3) 0.18464(13) 0.7601(3) 0.0061(5) Uani d . 1 . . N
  N4 0.2172(3) 0.09936(12) 0.8709(3) 0.0059(5) Uani d . 1 . . N
  N1 -0.0586(3) 0.05172(13) 0.8208(3) 0.0057(5) Uani d . 1 . . N
  H1A -0.1015 0.0556 0.8774 0.007 Uiso d R 1 . . H
  H1B 0.0143 0.0233 0.8444 0.007 Uiso d R 1 . . H
  N5 0.0966(3) 0.21592(13) 0.7730(3) 0.0069(6) Uani d . 1 . . N
  H5A 0.1479 0.2306 0.8618 0.008 Uiso d R 1 . . H
  H5B 0.1758 0.2183 0.7477 0.008 Uiso d R 1 . . H
  N3 0.0886(3) 0.14735(13) 0.9983(3) 0.0066(5) Uani d . 1 . . N
  H3A 0.0260 0.1424 1.0143 0.008 Uiso d R 1 . . H
  H3B 0.1105 0.1875 1.0056 0.008 Uiso d R 1 . . H
  N2 -0.0462(3) 0.10272(13) 0.6159(3) 0.0052(5) Uani d . 1 . . N
  C2 -0.1364(3) 0.05417(15) 0.5830(3) 0.0062(6) Uani d . 1 . . C
  C15 -0.2553(3) 0.28348(15) 0.6753(3) 0.0080(6) Uani d . 1 . . C
  H15 -0.2536 0.3222 0.6359 0.010 Uiso calc R 1 . . H
  O32 0.3013(2) 0.39001(12) 0.9307(3) 0.0124(5) Uani d . 1 . . O
  H32 0.2893(8) 0.3609(18) 0.962(2) 0.019 Uiso calc R 1 . . H
  C18 -0.2523(3) 0.17177(15) 0.7898(3) 0.0063(6) Uani d . 1 . . C
  H18 -0.2513 0.1331 0.8310 0.008 Uiso calc R 1 . . H
  C5 -0.0631(3) 0.09669(15) 0.3965(3) 0.0072(6) Uani d . 1 . . C
  H5 -0.0352 0.1122 0.3337 0.009 Uiso calc R 1 . . H
  C8 0.2874(3) 0.09266(15) 1.0044(3) 0.0065(6) Uani d . 1 . . C
  C13 -0.0225(3) 0.25513(15) 0.6834(3) 0.0069(6) Uani d . 1 . . C
  H13A -0.0456 0.2464 0.5898 0.008 Uiso calc R 1 . . H
  H13B 0.0028 0.2996 0.7013 0.008 Uiso calc R 1 . . H
  C11 0.4347(3) 0.08196(15) 0.8623(3) 0.0088(7) Uani d . 1 . . C
  H11 0.4836 0.0785 0.8107 0.011 Uiso calc R 1 . . H
  C3 -0.1923(3) 0.02574(15) 0.4601(3) 0.0075(7) Uani d . 1 . . C
  H3 -0.2551 -0.0082 0.4413 0.009 Uiso calc R 1 . . H
  C14 -0.1474(3) 0.24112(15) 0.7065(3) 0.0060(6) Uani d . 1 . . C
  C16 -0.3657(3) 0.26896(16) 0.7021(3) 0.0082(6) Uani d . 1 . . C
  H16 -0.4417 0.2969 0.6794 0.010 Uiso calc R 1 . . H
  C1 -0.1724(3) 0.03229(16) 0.6909(3) 0.0070(6) Uani d . 1 . . C
  H1AA -0.2624 0.0508 0.6776 0.008 Uiso calc R 1 . . H
  H1BB -0.1822 -0.0135 0.6878 0.008 Uiso calc R 1 . . H
  C9 0.4298(3) 0.08029(15) 1.0699(3) 0.0082(6) Uani d . 1 . . C
  H9 0.4756 0.0754 1.1637 0.010 Uiso calc R 1 . . H
  C6 -0.0119(3) 0.12317(15) 0.5212(3) 0.0061(6) Uani d . 1 . . C
  H6 0.0506 0.1574 0.5416 0.007 Uiso calc R 1 . . H
  C4 -0.1558(3) 0.04726(15) 0.3640(3) 0.0080(6) Uani d . 1 . . C
  H4 -0.1934 0.0286 0.2786 0.010 Uiso calc R 1 . . H
  C7 0.1982(3) 0.10096(16) 1.0740(3) 0.0076(6) Uani d . 1 . . C
  H7A 0.1546 0.0609 1.0776 0.009 Uiso calc R 1 . . H
  H7B 0.2562 0.1157 1.1660 0.009 Uiso calc R 1 . . H
  C12 0.2917(3) 0.09409(15) 0.8016(3) 0.0066(6) Uani d . 1 . . C
  H12 0.2443 0.0989 0.7079 0.008 Uiso calc R 1 . . H
  C17 -0.3620(3) 0.21236(16) 0.7630(3) 0.0079(6) Uani d . 1 . . C
  H17 -0.4341 0.2017 0.7860 0.009 Uiso calc R 1 . . H
  C31 0.4471(4) 0.39605(16) 0.9684(4) 0.0124(7) Uani d . 1 . . C
  H31A 0.4993 0.4001 1.0661 0.015 Uiso calc R 1 . . H
  H31B 0.4623 0.4346 0.9288 0.015 Uiso calc R 1 . . H
  C30 0.5053(4) 0.34127(17) 0.9248(4) 0.0135(7) Uani d . 1 . . C
  H30A 0.5000 0.3037 0.9711 0.020 Uiso calc R 1 . . H
  H30B 0.6033 0.3495 0.9465 0.020 Uiso calc R 1 . . H
  H30C 0.4504 0.3353 0.8288 0.020 Uiso calc R 1 . . H
  C10 0.5049(3) 0.07500(15) 0.9987(4) 0.0092(7) Uani d . 1 . . C
  H10 0.6027 0.0668 1.0424 0.011 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 0.0041(2) 0.0037(2) 0.0039(2) -0.00008(16) 0.00172(18) -0.00002(17)
  Cl2 0.0070(4) 0.0068(4) 0.0082(4) -0.0002(3) 0.0033(3) -0.0004(3)
  Cl1 0.0073(3) 0.0069(4) 0.0067(4) 0.0007(3) 0.0037(3) 0.0004(3)
  N6 0.0072(13) 0.0068(13) 0.0028(13) -0.0022(10) 0.0009(11) -0.0008(11)
  N4 0.0060(12) 0.0037(13) 0.0077(14) -0.0005(10) 0.0029(11) -0.0004(10)
  N1 0.0039(12) 0.0072(13) 0.0062(14) -0.0004(10) 0.0023(11) -0.0024(11)
  N5 0.0062(13) 0.0075(13) 0.0072(14) -0.0001(10) 0.0032(11) 0.0004(11)
  N3 0.0055(12) 0.0059(13) 0.0105(14) -0.0012(10) 0.0053(11) 0.0011(11)
  N2 0.0050(12) 0.0055(13) 0.0041(13) 0.0011(10) 0.0012(11) 0.0009(11)
  C2 0.0049(14) 0.0069(15) 0.0064(16) 0.0018(12) 0.0022(13) 0.0008(12)
  C15 0.0079(15) 0.0060(15) 0.0073(16) -0.0001(12) 0.0012(13) 0.0004(13)
  O32 0.0095(12) 0.0097(12) 0.0193(14) 0.0024(9) 0.0077(11) 0.0064(11)
  C18 0.0049(14) 0.0077(15) 0.0048(15) -0.0010(12) 0.0009(13) -0.0009(12)
  C5 0.0059(14) 0.0083(16) 0.0075(16) 0.0024(12) 0.0032(13) 0.0023(13)
  C8 0.0088(15) 0.0027(14) 0.0076(16) -0.0009(12) 0.0032(13) 0.0006(12)
  C13 0.0057(14) 0.0072(15) 0.0085(16) 0.0011(12) 0.0038(13) 0.0008(13)
  C11 0.0114(16) 0.0060(15) 0.0123(17) 0.0008(12) 0.0081(14) -0.0006(13)
  C3 0.0062(15) 0.0075(16) 0.0080(16) 0.0008(12) 0.0026(13) 0.0006(13)
  C14 0.0084(15) 0.0058(15) 0.0019(15) -0.0008(12) 0.0007(12) 0.0000(12)
  C16 0.0081(15) 0.0093(16) 0.0063(16) 0.0029(12) 0.0026(13) -0.0004(13)
  C1 0.0075(15) 0.0076(15) 0.0073(16) -0.0024(12) 0.0046(13) -0.0016(13)
  C9 0.0081(15) 0.0063(16) 0.0074(16) 0.0002(12) 0.0011(13) 0.0006(13)
  C6 0.0047(14) 0.0062(15) 0.0058(16) 0.0001(12) 0.0009(12) 0.0007(12)
  C4 0.0090(15) 0.0077(16) 0.0062(16) 0.0011(12) 0.0027(13) 0.0005(13)
  C7 0.0057(14) 0.0098(16) 0.0049(15) 0.0006(12) 0.0002(13) 0.0002(13)
  C12 0.0103(15) 0.0030(14) 0.0079(16) -0.0017(12) 0.0053(13) -0.0025(12)
  C17 0.0070(15) 0.0096(16) 0.0083(16) 0.0001(12) 0.0045(13) -0.0015(13)
  C31 0.0095(16) 0.0115(17) 0.0147(18) -0.0006(13) 0.0042(14) 0.0012(14)
  C30 0.0106(16) 0.0175(18) 0.0113(17) 0.0065(14) 0.0040(14) 0.0027(15)
  C10 0.0058(14) 0.0060(16) 0.0135(17) 0.0008(12) 0.0024(13) 0.0017(13)
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 . 1.989(3) ?
  Fe1 N6 . 1.997(3) ?
  Fe1 N2 . 2.001(3) ?
  Fe1 N1 . 2.017(3) ?
  Fe1 N3 . 2.022(3) ?
  Fe1 N5 . 2.031(3) ?
  N6 C18 . 1.357(4) ?
  N6 C14 . 1.355(4) ?
  N4 C8 . 1.354(4) ?
  N4 C12 . 1.357(4) ?
  N1 C1 . 1.479(4) ?
  N5 C13 . 1.480(4) ?
  N3 C7 . 1.480(4) ?
  N2 C2 . 1.355(4) ?
  N2 C6 . 1.356(4) ?
  C2 C3 . 1.381(5) ?
  C2 C1 . 1.515(4) ?
  C15 C14 . 1.387(4) ?
  C15 C16 . 1.385(5) ?
  O32 C31 . 1.427(4) ?
  C18 C17 . 1.384(4) ?
  C5 C6 . 1.382(5) ?
  C5 C4 . 1.386(5) ?
  C8 C9 . 1.385(4) ?
  C8 C7 . 1.503(4) ?
  C13 C14 . 1.508(4) ?
  C11 C10 . 1.383(5) ?
  C11 C12 . 1.389(5) ?
  C3 C4 . 1.393(4) ?
  C16 C17 . 1.391(5) ?
  C9 C10 . 1.382(5) ?
  C31 C30 . 1.518(5) ?
_cod_database_code 2300096