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#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300805.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_4300805
_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 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  8.5317(8)
_cell_length_b  14.4674(15)
_cell_length_c  18.814(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2322.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.597
_diffrn_ambient_temperature  100(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 0.41339(5) 0.2500 0.0203(2) Uani 1 2 d S . .
O1 O 0.4100(3) 0.49812(18) 0.29139(13) 0.0291(6) Uani 1 1 d . . .
O2 O 0.6791(3) 0.5728(2) 0.32328(15) 0.0385(7) Uani 1 1 d . . .
O3 O 0.5910(4) 0.7158(2) 0.56217(16) 0.0487(8) Uani 1 1 d . . .
O4 O 0.3667(3) 0.6626(2) 0.59684(15) 0.0436(8) Uani 1 1 d . . .
N1 N 0.1379(4) 0.4163(3) 0.34422(17) 0.0387(9) Uani 1 1 d . . .
N2 N 0.0935(4) 0.3033(2) 0.2333(2) 0.0379(9) Uani 1 1 d . . .
N3 N 0.4711(4) 0.6700(2) 0.55166(18) 0.0359(8) Uani 1 1 d . . .
C1 C 0.4216(4) 0.5319(3) 0.3542(2) 0.0264(8) Uani 1 1 d . . .
C2 C 0.5644(4) 0.5791(3) 0.3738(2) 0.0290(9) Uani 1 1 d . . .
C3 C 0.5796(4) 0.6254(3) 0.4365(2) 0.0294(9) Uani 1 1 d . . .
H3 H 0.6725 0.6588 0.4471 0.035 Uiso 1 1 calc R . .
C4 C 0.4539(4) 0.6225(3) 0.4852(2) 0.0297(9) Uani 1 1 d . . .
C5 C 0.3211(4) 0.5727(3) 0.47160(19) 0.0295(9) Uani 1 1 d . . .
H5 H 0.2404 0.5701 0.5063 0.035 Uiso 1 1 calc R . .
C6 C 0.3024(4) 0.5258(3) 0.40739(19) 0.0269(9) Uani 1 1 d . . .
C7 C 0.1681(5) 0.4664(3) 0.3990(2) 0.0378(11) Uani 1 1 d . . .
H7 H 0.0956 0.4641 0.4373 0.045 Uiso 1 1 calc R . .
C8 C 0.0081(6) 0.3487(5) 0.3486(3) 0.086(2) Uani 1 1 d . . .
H8A H 0.0412 0.2958 0.3784 0.103 Uiso 1 1 calc R . .
H8B H -0.0831 0.3782 0.3719 0.103 Uiso 1 1 calc R . .
C9 C -0.0379(6) 0.3155(4) 0.2805(3) 0.0728(18) Uani 1 1 d . . .
H9A H -0.1127 0.3597 0.2590 0.087 Uiso 1 1 calc R . .
H9B H -0.0926 0.2556 0.2862 0.087 Uiso 1 1 calc R . .
C10 C 0.1794(6) 0.2150(3) 0.2297(3) 0.0587(15) Uani 1 1 d . . .
H10A H 0.1104 0.1649 0.2472 0.070 Uiso 1 1 calc R . .
H10B H 0.2051 0.2014 0.1795 0.070 Uiso 1 1 calc R . .
C21 C 0.8330(5) 0.6007(3) 0.3445(3) 0.0451(12) Uani 1 1 d . . .
H21A H 0.9089 0.5816 0.3082 0.068 Uiso 1 1 calc R . .
H21B H 0.8595 0.5714 0.3899 0.068 Uiso 1 1 calc R . .
H21C H 0.8361 0.6680 0.3498 0.068 Uiso 1 1 calc R . .
H2 H 0.054(6) 0.302(4) 0.192(3) 0.065(17) 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 0.0166(4) 0.0277(4) 0.0167(3) 0.000 0.0004(3) 0.000
O1 0.0251(13) 0.0253(14) 0.0369(15) 0.0015(12) 0.0114(11) -0.0015(11)
O2 0.0254(14) 0.0409(18) 0.0493(17) -0.0122(14) 0.0165(13) -0.0103(13)
O3 0.0446(18) 0.053(2) 0.0485(18) -0.0103(16) 0.0041(15) -0.0084(16)
O4 0.0391(17) 0.057(2) 0.0347(16) -0.0042(15) 0.0064(14) 0.0038(15)
N1 0.0225(17) 0.057(2) 0.0368(19) 0.0134(19) -0.0026(15) -0.0153(17)
N2 0.0286(18) 0.0268(18) 0.058(3) -0.0067(17) -0.0174(17) 0.0003(15)
N3 0.0326(19) 0.037(2) 0.0384(19) 0.0018(16) 0.0027(16) 0.0048(17)
C1 0.0238(18) 0.0206(19) 0.035(2) 0.0084(17) 0.0063(16) 0.0058(16)
C2 0.0248(19) 0.022(2) 0.040(2) 0.0011(18) 0.0092(16) 0.0018(17)
C3 0.0240(19) 0.024(2) 0.040(2) 0.0034(18) 0.0033(17) 0.0029(16)
C4 0.031(2) 0.027(2) 0.031(2) 0.0057(17) 0.0027(17) 0.0083(17)
C5 0.0241(19) 0.036(2) 0.0286(19) 0.0106(17) 0.0056(16) 0.0045(18)
C6 0.0216(18) 0.030(2) 0.029(2) 0.0093(16) 0.0017(15) 0.0058(16)
C7 0.023(2) 0.062(3) 0.029(2) 0.018(2) 0.0038(17) -0.006(2)
C8 0.049(3) 0.147(7) 0.062(3) 0.011(4) 0.008(3) -0.063(4)
C9 0.038(3) 0.069(4) 0.112(5) -0.013(3) 0.011(3) -0.027(3)
C10 0.048(3) 0.020(2) 0.108(5) 0.003(2) -0.024(3) -0.001(2)
C21 0.026(2) 0.050(3) 0.060(3) -0.015(2) 0.015(2) -0.010(2)
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 1.993(3) . ?
Fe1 O1 1.993(3) 7_656 ?
Fe1 N1 2.015(3) . ?
Fe1 N1 2.015(3) 7_656 ?
Fe1 N2 2.101(3) . ?
Fe1 N2 2.101(3) 7_656 ?
O1 C1 1.282(5) . ?
O2 C2 1.366(4) . ?
O2 C21 1.431(5) . ?
O3 N3 1.235(4) . ?
O4 N3 1.236(4) . ?
N1 C7 1.287(5) . ?
N1 C8 1.480(6) . ?
N2 C9 1.442(6) . ?
N2 C10 1.475(5) . ?
N2 H2 0.85(5) . ?
N3 C4 1.435(5) . ?
C1 C6 1.430(5) . ?
C1 C2 1.445(5) . ?
C2 C3 1.363(5) . ?
C3 C4 1.412(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C10 1.426(9) 7_656 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?