#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300804.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_4300804
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Two Novel Iron(II) Spin-Crossover Materials
 Based on Dianionic N4O2 Schiff Bases.
 Structural Properties and Spin-Crossover Characteristics in the
 Series [Fe(3-X,5-NO2-sal-N(1,4,7,10)] (X = H, 3-MeO, 3-EtO)
;
loop_
_publ_author_name
' J.P Tuchagues '
' A. Bousseksou '
' B. Donnadieu '
' L. Salmon '
_chemical_formula_sum            'C22 H26 Fe N6 O8'
_[local]_cod_chemical_formula_sum_orig 'C22 H26 Fe1 N6 O8'
_chemical_formula_weight  558.34
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P b n b'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, z'
 'x+1/2, -y, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, -z'
 '-x-1/2, y, -z-1/2'
 'x, y-1/2, -z-1/2'
_cell_length_a  8.4810(9)
_cell_length_b  14.7704(14)
_cell_length_c  18.769(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2351.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.577
_diffrn_ambient_temperature  160(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.42018(3) 0.2500 0.02153(15) Uani 1 2 d S . .
O1 O 0.41819(17) 0.49985(10) 0.29647(7) 0.0293(3) Uani 1 1 d . . .
O2 O 0.68744(18) 0.57473(11) 0.32566(8) 0.0344(4) Uani 1 1 d . . .
O3 O 0.6030(2) 0.71998(15) 0.56375(10) 0.0581(6) Uani 1 1 d . . .
O4 O 0.3795(2) 0.66768(13) 0.59982(9) 0.0474(5) Uani 1 1 d . . .
N1 N 0.1385(2) 0.42446(13) 0.35146(10) 0.0335(5) Uani 1 1 d . B .
N2 N 0.0849(2) 0.30429(13) 0.24347(10) 0.0305(4) Uani 1 1 d D . .
N3 N 0.4834(2) 0.67426(14) 0.55410(10) 0.0367(5) Uani 1 1 d . . .
C1 C 0.4308(2) 0.53480(14) 0.35841(10) 0.0236(4) Uani 1 1 d . . .
C2 C 0.5749(2) 0.58179(14) 0.37663(11) 0.0250(5) Uani 1 1 d . . .
C3 C 0.5908(3) 0.62859(15) 0.43873(11) 0.0284(5) Uani 1 1 d . . .
H3 H 0.6842 0.6618 0.4485 0.034 Uiso 1 1 calc R . .
C4 C 0.4660(3) 0.62668(16) 0.48800(11) 0.0282(5) Uani 1 1 d . . .
C5 C 0.3315(3) 0.57748(15) 0.47592(11) 0.0278(5) Uani 1 1 d . . .
H5 H 0.2514 0.5753 0.5112 0.033 Uiso 1 1 calc R . .
C6 C 0.3117(2) 0.53058(14) 0.41201(10) 0.0241(5) Uani 1 1 d . . .
C7 C 0.1742(3) 0.47382(16) 0.40502(11) 0.0318(5) Uani 1 1 d . . .
H7 H 0.1032 0.4730 0.4441 0.038 Uiso 1 1 calc R . .
C8 C 0.0021(4) 0.3643(2) 0.35823(17) 0.0670(10) Uani 1 1 d D . .
H8A H 0.0303 0.3125 0.3891 0.080 Uiso 1 1 calc R A 1
H8B H -0.0854 0.3976 0.3814 0.080 Uiso 1 1 calc R A 1
C9A C -0.0509(5) 0.3305(3) 0.2894(2) 0.0347(10) Uani 0.70 1 d PD B 1
H9A H -0.1134 0.3780 0.2651 0.042 Uiso 0.70 1 calc PR B 1
H9B H -0.1200 0.2773 0.2967 0.042 Uiso 0.70 1 calc PR B 1
C10A C 0.1703(6) 0.2223(3) 0.2643(3) 0.0435(12) Uani 0.70 1 d PD . 1
H10A H 0.1749 0.2185 0.3169 0.052 Uiso 0.70 1 calc PR . 1
H10B H 0.1130 0.1684 0.2466 0.052 Uiso 0.70 1 calc PR . 1
C9B C 0.0005(17) 0.2932(8) 0.3097(6) 0.059(3) Uani 0.30 1 d PD B 2
H9C H -0.1110 0.2799 0.2979 0.070 Uiso 0.30 1 calc PR B 2
H9D H 0.0435 0.2391 0.3339 0.070 Uiso 0.30 1 calc PR B 2
C10B C 0.1733(12) 0.2187(6) 0.2262(5) 0.039(3) Uani 0.30 1 d PD . 2
H10C H 0.2017 0.2172 0.1751 0.046 Uiso 0.30 1 calc PR . 2
H10D H 0.1075 0.1650 0.2370 0.046 Uiso 0.30 1 calc PR . 2
C21 C 0.8413(3) 0.60562(19) 0.34315(13) 0.0403(6) Uani 1 1 d . . .
H21A H 0.9152 0.5874 0.3057 0.060 Uiso 1 1 calc R . .
H21B H 0.8742 0.5790 0.3886 0.060 Uiso 1 1 calc R . .
H21C H 0.8407 0.6718 0.3472 0.060 Uiso 1 1 calc R . .
H2 H 0.043(3) 0.305(2) 0.2037(17) 0.054(9) Uiso 1 1 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 0.0226(2) 0.0199(2) 0.0220(2) 0.000 0.00258(17) 0.000
O1 0.0314(8) 0.0320(8) 0.0246(8) -0.0065(7) 0.0074(6) -0.0081(7)
O2 0.0270(8) 0.0465(10) 0.0298(8) -0.0069(7) 0.0079(7) -0.0113(7)
O3 0.0533(12) 0.0722(15) 0.0488(11) -0.0278(10) -0.0027(9) -0.0154(11)
O4 0.0470(11) 0.0641(13) 0.0309(9) -0.0174(8) 0.0063(8) 0.0037(9)
N1 0.0304(10) 0.0366(11) 0.0335(10) -0.0062(9) 0.0092(8) -0.0103(8)
N2 0.0367(10) 0.0305(10) 0.0242(10) 0.0030(9) -0.0062(9) -0.0090(8)
N3 0.0392(11) 0.0397(12) 0.0313(10) -0.0105(9) -0.0047(9) 0.0042(9)
C1 0.0280(11) 0.0201(11) 0.0227(11) 0.0027(8) 0.0003(9) 0.0026(9)
C2 0.0257(11) 0.0254(12) 0.0241(10) 0.0022(9) 0.0025(9) -0.0007(9)
C3 0.0288(11) 0.0271(12) 0.0293(11) -0.0004(9) -0.0045(9) -0.0007(9)
C4 0.0336(12) 0.0280(12) 0.0230(10) -0.0049(9) -0.0011(9) 0.0066(10)
C5 0.0311(12) 0.0291(12) 0.0233(10) -0.0012(9) 0.0035(9) 0.0047(10)
C6 0.0249(10) 0.0243(12) 0.0232(10) 0.0007(8) 0.0013(9) 0.0026(9)
C7 0.0313(12) 0.0376(14) 0.0265(11) -0.0025(10) 0.0115(9) -0.0031(10)
C8 0.0584(19) 0.076(2) 0.0667(19) -0.0294(17) 0.0317(16) -0.0437(17)
C9A 0.031(2) 0.036(3) 0.037(2) 0.0039(18) 0.0030(17) -0.0144(17)
C10A 0.067(3) 0.024(2) 0.039(3) 0.008(2) -0.008(3) -0.0077(18)
C9B 0.070(9) 0.054(8) 0.051(7) -0.005(6) 0.016(6) -0.035(7)
C10B 0.063(8) 0.025(5) 0.028(5) 0.012(5) -0.041(6) -0.014(4)
C21 0.0248(12) 0.0555(17) 0.0407(14) -0.0054(12) 0.0037(10) -0.0070(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.0445(14) . ?
Fe1 O1 2.0445(14) 7_656 ?
Fe1 N1 2.1272(18) . ?
Fe1 N1 2.1272(18) 7_656 ?
Fe1 N2 2.2150(19) . ?
Fe1 N2 2.2150(19) 7_656 ?
O1 C1 1.276(2) . ?
O2 C2 1.355(3) . ?
O2 C21 1.421(3) . ?
O3 N3 1.232(3) . ?
O4 N3 1.233(3) . ?
N1 C7 1.278(3) . ?
N1 C8 1.464(3) . ?
N2 C9B 1.443(10) . ?
N2 C10A 1.465(5) . ?
N2 C9A 1.489(4) . ?
N2 C10B 1.505(10) . ?
N2 H2 0.83(3) . ?
N3 C4 1.434(3) . ?
C1 C6 1.427(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.362(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(3) . ?
C7 H7 0.9500 . ?
C8 C9B 1.391(10) . ?
C8 C9A 1.456(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C10A 1.455(10) 7_656 ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C10B 1.579(16) 7_656 ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?