#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000005.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_8000005
_publ_section_title
;
 An Abrupt Spin Crossover FeII Complex Based on Homochiral Chain
;
_chemical_formula_sum 'C18 H29 Cl Fe N8 O4'
loop_
_publ_author_name
 'Nicolas Br\'efuel'
 'Sergiu Shova'
 'Jean-Pierre Tuchagues'
 'Naohide Matsumoto'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1092
_cell_measurement_temperature  100(2)
_diffrn_ambient_temperature    100(2)
_cell_length_a       12.734(3)
_cell_length_b       15.289(3)
_cell_length_c       21.844(4)
_cell_angle_alpha    90.00
_cell_angle_beta     90.00
_cell_angle_gamma    90.00
_cell_volume          4252.81
_symmetry_space_group_name_H-M    'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 1 0.24793(2) 0.10708(2) 0.636813(14) 1 0.00981(13) Uani d .
Cl1 1 0.25053(4) 0.25483(4) 0.42679(3) 1 0.01673(17) Uani d .
N1 1 0.16157(15) 0.21492(13) 0.65557(9) 1 0.0122(4) Uani d .
N2 1 0.06041(16) 0.32565(14) 0.68246(9) 1 0.0146(4) Uani d .
N3 1 0.15075(16) 0.10174(13) 0.56556(9) 1 0.0129(4) Uani d .
N4 1 0.32861(17) -0.00029(14) 0.60985(10) 1 0.0146(4) Uani d .
N5 1 0.35477(16) 0.17561(14) 0.58825(9) 1 0.0137(4) Uani d .
N6 1 0.33621(16) 0.11559(14) 0.71262(9) 1 0.0143(4) Uani d .
N7 1 0.15738(16) 0.03243(14) 0.69241(9) 1 0.0140(4) Uani d .
N8 1 0.05255(17) -0.04849(14) 0.75350(10) 1 0.0174(4) Uani d .
O1 1 0.26001(17) 0.16731(15) 0.40280(10) 1 0.0324(5) Uani d .
O2 1 0.15056(16) 0.26544(16) 0.45605(10) 1 0.0342(5) Uani d .
O3 1 0.33278(15) 0.26852(14) 0.47161(9) 1 0.0260(4) Uani d .
O4 1 0.26239(17) 0.31781(15) 0.37861(9) 1 0.0302(5) Uani d .
C1 1 0.14762(18) 0.27777(16) 0.69680(10) 1 0.0124(5) Uani d .
C2 1 0.0174(2) 0.29189(16) 0.63042(11) 1 0.0155(5) Uani d .
H2 1 -0.0426 0.3114 0.6104 1 0.019 Uiso calc R
C3 1 0.08023(19) 0.22359(16) 0.61355(10) 1 0.0129(5) Uani d .
C4 1 0.07896(19) 0.16169(17) 0.56422(11) 1 0.0143(5) Uani d .
H4 1 0.0294 0.1644 0.5330 1 0.017 Uiso calc R
C5 1 0.1436(2) 0.03671(17) 0.51565(11) 1 0.0176(5) Uani d .
H5A 1 0.1332 0.0676 0.4773 1 0.021 Uiso calc R
H5B 1 0.0820 0.0007 0.5226 1 0.021 Uiso calc R
C6 1 0.2385(2) -0.02273(18) 0.50909(12) 1 0.0194(6) Uani d .
H6A 1 0.2215 -0.0692 0.4805 1 0.023 Uiso calc R
H6B 1 0.2960 0.0107 0.4918 1 0.023 Uiso calc R
C7 1 0.2743(2) -0.06314(17) 0.56897(12) 1 0.0208(5) Uani d .
H7A 1 0.2137 -0.0867 0.5902 1 0.025 Uiso calc R
H7B 1 0.3214 -0.1114 0.5601 1 0.025 Uiso calc R
C8 1 0.4329(2) 0.02746(18) 0.58675(12) 1 0.0185(5) Uani d .
H8A 1 0.4602 -0.0166 0.5591 1 0.022 Uiso calc R
H8B 1 0.4814 0.0330 0.6208 1 0.022 Uiso calc R
C9 1 0.4246(2) 0.11480(17) 0.55334(11) 1 0.0182(5) Uani d .
H9A 1 0.4938 0.1405 0.5492 1 0.022 Uiso calc R
H9B 1 0.3962 0.1055 0.5126 1 0.022 Uiso calc R
C10 1 0.4156(2) 0.24307(17) 0.62194(11) 1 0.0164(5) Uani d .
H10A 1 0.3671 0.2833 0.6415 1 0.020 Uiso calc R
H10B 1 0.4574 0.2762 0.5929 1 0.020 Uiso calc R
C11 1 0.48784(19) 0.20457(18) 0.67031(11) 1 0.0181(5) Uani d .
H11A 1 0.5363 0.2496 0.6837 1 0.022 Uiso calc R
H11B 1 0.5290 0.1582 0.6518 1 0.022 Uiso calc R
C12 1 0.43170(19) 0.16791(18) 0.72605(11) 1 0.0169(5) Uani d .
H12A 1 0.4806 0.1315 0.7486 1 0.020 Uiso calc R
H12B 1 0.4121 0.2162 0.7525 1 0.020 Uiso calc R
C13 1 0.29835(19) 0.07403(17) 0.75902(11) 1 0.0150(5) Uani d .
H13 1 0.3328 0.0737 0.7966 1 0.018 Uiso calc R
C14 1 0.20124(19) 0.02850(16) 0.75046(11) 1 0.0148(5) Uani d .
C15 1 0.1370(2) -0.02134(17) 0.78717(11) 1 0.0178(5) Uani d .
H15 1 0.1491 -0.0344 0.8281 1 0.021 Uiso calc R
C16 1 0.06855(19) -0.01475(16) 0.69692(11) 1 0.0155(5) Uani d .
C17 1 -0.0074(2) -0.02923(18) 0.64586(12) 1 0.0192(6) Uani d .
H17A 1 -0.0280 0.0261 0.6290 1 0.029 Uiso calc R
H17B 1 -0.0683 -0.0591 0.6612 1 0.029 Uiso calc R
H17C 1 0.0252 -0.0640 0.6146 1 0.029 Uiso calc R
C18 1 0.2142(2) 0.29905(17) 0.75039(11) 1 0.0176(5) Uani d .
H18A 1 0.2270 0.2469 0.7737 1 0.026 Uiso calc R
H18B 1 0.1790 0.3413 0.7756 1 0.026 Uiso calc R
H18C 1 0.2799 0.3228 0.7366 1 0.026 Uiso calc R
H3N 1 0.319(3) 0.204(3) 0.5600(16) 1 0.035(9) Uiso d .
H4N 1 0.336(3) -0.024(2) 0.6447(16) 1 0.033(9) Uiso d .
H2N 1 0.030(3) 0.366(3) 0.7073(16) 1 0.036(9) Uiso d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0095(2) 0.0075(2) 0.0124(2) 0.00049(11) -0.00044(11) -0.00015(12)
Cl1 0.0180(4) 0.0173(3) 0.0149(3) 0.0023(2) 0.0008(2) 0.0014(2)
N1 0.0128(10) 0.0096(10) 0.0142(9) 0.0010(7) 0.0009(8) -0.0017(8)
N2 0.0136(10) 0.0112(11) 0.0189(10) -0.0020(8) 0.0021(8) 0.0017(8)
N3 0.0133(10) 0.0106(11) 0.0150(9) 0.0006(7) 0.0012(8) 0.0005(8)
N4 0.0162(11) 0.0103(11) 0.0174(10) 0.0019(8) -0.0005(8) -0.0008(8)
N5 0.0150(10) 0.0106(11) 0.0154(9) -0.0015(8) -0.0003(8) -0.0003(8)
N6 0.0130(10) 0.0115(11) 0.0185(10) -0.0002(8) -0.0008(8) 0.0006(8)
N7 0.0144(10) 0.0112(11) 0.0165(10) 0.0001(8) 0.0010(8) 0.0013(8)
N8 0.0190(11) 0.0109(11) 0.0223(10) 0.0027(8) 0.0055(9) 0.0015(9)
O1 0.0408(13) 0.0187(12) 0.0377(12) -0.0070(9) 0.0077(9) -0.0053(9)
O2 0.0186(10) 0.0429(14) 0.0413(12) 0.0070(10) 0.0083(9) 0.0059(10)
O3 0.0253(11) 0.0281(11) 0.0245(9) 0.0035(8) -0.0085(8) 0.0009(9)
O4 0.0446(13) 0.0278(12) 0.0183(9) 0.0100(9) -0.0031(8) -0.0063(10)
C1 0.0126(11) 0.0100(12) 0.0148(11) 0.0021(8) 0.0031(9) -0.0012(9)
C2 0.0161(12) 0.0108(13) 0.0198(11) 0.0028(9) -0.0021(9) 0.0014(10)
C3 0.0130(12) 0.0102(12) 0.0157(11) 0.0026(9) 0.0000(9) 0.0011(9)
C4 0.0137(12) 0.0134(13) 0.0158(11) 0.0020(9) -0.0021(9) -0.0015(10)
C5 0.0171(13) 0.0175(13) 0.0183(12) -0.0053(10) -0.0044(9) -0.0002(10)
C6 0.0204(13) 0.0161(14) 0.0218(13) -0.0076(10) 0.0001(10) 0.0010(10)
C7 0.0208(12) 0.0083(13) 0.0332(14) -0.0040(10) -0.0028(11) 0.0015(11)
C8 0.0158(13) 0.0165(14) 0.0233(12) -0.0019(10) 0.0009(10) 0.0023(10)
C9 0.0179(13) 0.0157(14) 0.0212(12) -0.0022(10) 0.0055(10) -0.0013(10)
C10 0.0191(13) 0.0103(13) 0.0198(11) 0.0002(9) -0.0004(10) -0.0046(10)
C11 0.0131(12) 0.0165(14) 0.0247(12) -0.0015(10) -0.0019(10) -0.0037(10)
C12 0.0131(12) 0.0185(14) 0.0192(11) -0.0020(10) -0.0047(9) -0.0003(10)
C13 0.0181(13) 0.0120(12) 0.0148(11) 0.0004(9) -0.0006(9) 0.0047(10)
C14 0.0163(12) 0.0123(12) 0.0159(11) -0.0002(9) 0.0018(9) 0.0027(10)
C15 0.0195(13) 0.0158(13) 0.0182(12) 0.0038(9) 0.0014(9) 0.0046(11)
C16 0.0160(12) 0.0084(12) 0.0222(12) -0.0005(9) 0.0053(10) 0.0003(9)
C17 0.0151(13) 0.0169(14) 0.0255(13) -0.0009(10) 0.0032(10) -0.0018(10)
C18 0.0192(13) 0.0142(13) 0.0193(11) -0.0047(10) 0.0009(10) -0.0001(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 N3 1.990(2)
Fe1 N6 2.006(2)
Fe1 N5 2.018(2)
Fe1 N1 2.024(2)
Fe1 N4 2.024(2)
Fe1 N7 2.027(2)
Cl1 O2 1.434(2)
Cl1 O4 1.435(2)
Cl1 O1 1.442(2)
Cl1 O3 1.4488(19)
N1 C1 1.329(3)
N1 C3 1.390(3)
N2 C2 1.363(3)
N2 C1 1.366(3)
N3 C4 1.295(3)
N3 C5 1.478(3)
N4 C8 1.483(3)
N4 C7 1.483(3)
N5 C10 1.485(3)
N5 C9 1.495(3)
N6 C13 1.290(3)
N6 C12 1.485(3)
N7 C16 1.345(3)
N7 C14 1.387(3)
N8 C16 1.355(3)
N8 C15 1.367(3)
C1 C18 1.482(3)
C2 C3 1.366(3)
C3 C4 1.434(3)
C5 C6 1.519(4)
C6 C7 1.517(4)
C8 C9 1.525(4)
C10 C11 1.519(3)
C11 C12 1.519(3)
C13 C14 1.431(4)
C14 C15 1.376(4)
C16 C17 1.493(4)