#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012802.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_2012802
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'Hoogenraad, Marcel'
'Bouwman, Elisabeth'
'Haasnoot, Jaap G.'
'Reedijk, Jan'
_publ_section_title
;
Tris[2-(2-oxazolin-2-yl)phenolato-\k^2^O^2^,N^3^]iron(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m390
_journal_page_last               m392
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C9 H8 N O2)3]'
_chemical_formula_moiety         'C27 H24 Fe N3 O6'
_chemical_formula_sum            'C27 H24 Fe N3 O6'
_chemical_formula_weight         542.34
_chemical_name_common            '[Fe(phox)~3~]'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.882(2)
_cell_length_b                   14.882(2)
_cell_length_c                   6.4052(11)
_cell_measurement_temperature    150
_cell_volume                     1228.5(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.466
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
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 0.0173(5) 0.0173(5) 0.0244(7) 0.0086(2) 0.0000 0.0000
O11 0.026(3) 0.060(4) 0.043(4) 0.032(3) 0.009(2) 0.021(3)
O12 0.044(3) 0.061(4) 0.040(3) 0.040(3) 0.001(3) 0.017(3)
N11 0.025(4) 0.032(4) 0.024(4) 0.017(3) 0.004(3) 0.009(3)
C11 0.025(4) 0.032(5) 0.032(5) 0.015(4) 0.006(4) 0.007(4)
C12 0.032(5) 0.058(6) 0.058(6) 0.029(4) 0.009(4) 0.021(5)
C13 0.025(5) 0.045(6) 0.081(7) 0.014(4) 0.005(4) 0.014(5)
C14 0.013(4) 0.057(6) 0.082(7) 0.022(4) -0.002(4) 0.003(5)
C15 0.036(6) 0.058(6) 0.043(5) 0.029(5) -0.010(4) -0.001(4)
C16 0.015(4) 0.034(5) 0.030(4) 0.010(4) -0.001(3) 0.004(4)
C17 0.037(5) 0.040(5) 0.024(4) 0.029(4) -0.001(4) 0.004(4)
C18 0.042(5) 0.048(5) 0.038(5) 0.031(4) 0.018(4) 0.023(4)
C19 0.052(5) 0.044(5) 0.030(4) 0.032(4) 0.007(4) 0.010(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Fe1 0.66667 0.33333 0.6262(2) 0.0197(3) Uani . . 1.000 Fe
O11 0.5362(4) 0.2853(5) 0.7719(9) 0.038(2) Uani . . 0.758(5) O
O12 0.4886(4) 0.4313(5) 0.2576(8) 0.0422(19) Uani . . 0.758(5) O
N11 0.6037(5) 0.3974(5) 0.4131(10) 0.026(2) Uani . . 0.758(5) N
C11 0.4433(6) 0.2738(6) 0.7262(13) 0.029(3) Uani . . 0.758(5) C
C12 0.3603(6) 0.2190(7) 0.8634(14) 0.046(3) Uani . . 0.758(5) C
C13 0.2650(6) 0.2047(7) 0.8198(15) 0.052(3) Uani . . 0.758(5) C
C14 0.2473(6) 0.2461(7) 0.6441(15) 0.049(3) Uani . . 0.758(5) C
C15 0.3269(7) 0.3022(7) 0.5106(13) 0.043(3) Uani . . 0.758(5) C
C16 0.4262(5) 0.3181(6) 0.5502(11) 0.027(3) Uani . . 0.758(5) C
C17 0.5089(6) 0.3822(6) 0.4104(11) 0.029(3) Uani . . 0.758(5) C
C18 0.6614(6) 0.4711(7) 0.2434(12) 0.039(3) Uani . . 0.758(5) C
C19 0.5807(6) 0.4849(6) 0.1292(11) 0.038(3) Uani . . 0.758(5) C
C25 0.3080(15) 0.2456(17) 0.640(3) 0.032(6) Uiso . . 0.242(5) C
C26 0.4148(15) 0.278(2) 0.648(4) 0.039(9) Uiso . . 0.242(5) C
C27 0.4501(14) 0.2350(17) 0.808(3) 0.029(6) Uiso . . 0.242(5) C
C28 0.5430(13) 0.1883(16) 1.012(3) 0.027(5) Uiso . . 0.242(5) C
C29 0.4328(14) 0.1337(16) 1.082(3) 0.027(5) Uiso . . 0.242(5) C
C22 0.4453(16) 0.3961(18) 0.370(4) 0.035(6) Uiso . . 0.242(5) C
C23 0.3417(16) 0.3622(19) 0.361(3) 0.044(7) Uiso . . 0.242(5) C
C24 0.2745(18) 0.287(2) 0.491(4) 0.051(9) Uiso . . 0.242(5) C
O21 0.5853(11) 0.3846(13) 0.513(3) 0.027(5) Uiso . . 0.242(5) O
O22 0.3783(11) 0.1634(12) 0.938(2) 0.035(4) Uiso . . 0.242(5) O
N21 0.5443(14) 0.2542(16) 0.839(3) 0.037(7) Uiso . . 0.242(5) N
C21 0.4833(14) 0.3543(16) 0.515(3) 0.017(5) Uiso . . 0.242(5) C
H18B 0.71630 0.53800 0.30060 0.0470 Uiso calc R 0.758(5) H
H19A 0.60260 0.55940 0.11590 0.0460 Uiso calc R 0.758(5) H
H19B 0.56820 0.45380 -0.01200 0.0460 Uiso calc R 0.758(5) H
H12 0.37100 0.19140 0.98870 0.0560 Uiso calc R 0.758(5) H
H13 0.20920 0.16520 0.91300 0.0630 Uiso calc R 0.758(5) H
H14 0.18000 0.23560 0.61590 0.0580 Uiso calc R 0.758(5) H
H15 0.31500 0.33100 0.38860 0.0520 Uiso calc R 0.758(5) H
H18A 0.69370 0.44250 0.14940 0.0470 Uiso calc R 0.758(5) H
H22 0.49160 0.44840 0.27660 0.0420 Uiso calc R 0.242(5) H
H23 0.31640 0.39160 0.26150 0.0530 Uiso calc R 0.242(5) H
H24 0.20240 0.26320 0.47890 0.0610 Uiso calc R 0.242(5) H
H25 0.26060 0.19600 0.73620 0.0380 Uiso calc R 0.242(5) H
H28A 0.59010 0.23070 1.12560 0.0330 Uiso calc R 0.242(5) H
H28B 0.56380 0.13820 0.96270 0.0330 Uiso calc R 0.242(5) H
H29A 0.40370 0.05760 1.07990 0.0330 Uiso calc R 0.242(5) H
H29B 0.42730 0.15500 1.22580 0.0330 Uiso calc R 0.242(5) H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O11 . . 1.940(7) yes
Fe1 N11 . . 2.132(7) yes
Fe1 O21 . . 1.870(19) yes
Fe1 N21 . . 2.10(2) yes
O11 C11 . . 1.338(12) yes
O12 C17 . . 1.343(10) yes
O12 C19 . . 1.448(11) yes
O21 C21 . . 1.35(3) yes
O22 C27 . . 1.35(3) yes
O22 C29 . . 1.44(3) yes
N11 C17 . . 1.313(13) yes
N11 C18 . . 1.476(11) yes
N21 C27 . . 1.30(3) yes
N21 C28 . . 1.47(3) yes
C11 C12 . . 1.398(13) no
C11 C16 . . 1.392(11) no
C12 C13 . . 1.354(15) no
C13 C14 . . 1.370(14) no
C14 C15 . . 1.357(14) no
C15 C16 . . 1.398(14) no
C16 C17 . . 1.433(11) no
C18 C19 . . 1.505(14) yes
C21 C22 . . 1.39(3) no
C21 C26 . . 1.38(3) no
C22 C23 . . 1.36(4) no
C23 C24 . . 1.35(3) no
C24 C25 . . 1.36(4) no
C25 C26 . . 1.41(4) no
C26 C27 . . 1.44(3) no
C28 C29 . . 1.49(3) yes
C12 H12 . . 0.9506 no
C13 H13 . . 0.9505 no
C14 H14 . . 0.9506 no
C15 H15 . . 0.9495 no
C18 H18A . . 0.9896 no
C18 H18B . . 0.9897 no
C19 H19A . . 0.9906 no
C19 H19B . . 0.9903 no
C22 H22 . . 0.9498 no
C23 H23 . . 0.9508 no
C24 H24 . . 0.9501 no
C25 H25 . . 0.9494 no
C28 H28A . . 0.9882 no
C28 H28B . . 0.9911 no
C29 H29A . . 0.9899 no
C29 H29B . . 0.9907 no