#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010547.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_2010547
loop_
_publ_author_name
'Kajiwara, Takashi '
'Ito, Tasuku '
_publ_section_title
;
[Fe(C~12~H~8~N~3~O~2~)Cl~2~(ROH)], with R = Me and Et
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              22
_journal_page_last               23
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe (C12 H8 N3 O2) Cl2 (C2 H6 O1)]'
_chemical_formula_moiety         'C14 H14 Cl2 Fe N3 O3'
_chemical_formula_sum            'C14 H14 Cl2 Fe N3 O3'
_chemical_formula_weight         399.03
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.7440(10)
_cell_angle_beta                 99.9440(10)
_cell_angle_gamma                110.4830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5609(6)
_cell_length_b                   8.5998(6)
_cell_length_c                   12.0245(9)
_cell_measurement_temperature    193(2)
_cell_volume                     791.13(10)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.675
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2010547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .66512(3) .31533(3) .72254(2) .02057(10) Uani d . 1 . . Fe
Cl1 .61903(7) .33115(7) .53504(4) .03560(14) Uani d . 1 . . Cl
Cl2 .39447(6) .12413(6) .71313(4) .03126(13) Uani d . 1 . . Cl
O1 .81567(19) .51071(19) 1.08479(11) .0297(3) Uani d . 1 . . O
O2 .9072(2) .2308(2) 1.02608(13) .0349(4) Uani d . 1 . . O
O3 .93087(18) .49660(18) .74288(12) .0236(3) Uani d . 1 . . O
N1 .6237(2) .5311(2) .80573(14) .0224(3) Uani d . 1 . . N
N2 .7669(2) .3437(2) .89801(13) .0203(3) Uani d . 1 . . N
N3 .7688(2) .1246(2) .71827(14) .0241(3) Uani d . 1 . . N
C1 .5478(3) .6206(3) .7515(2) .0292(4) Uani d . 1 . . C
C2 .5196(3) .7554(3) .8131(2) .0366(5) Uani d . 1 . . C
C3 .5696(3) .7984(3) .9332(2) .0388(5) Uani d . 1 . . C
C4 .6484(3) .7079(3) .9902(2) .0304(5) Uani d . 1 . . C
C5 .6730(2) .5747(2) .92283(16) .0219(4) Uani d . 1 . . C
C6 .7603(2) .4718(2) .97891(16) .0222(4) Uani d . 1 . . C
C7 .8471(2) .2374(2) .92870(17) .0234(4) Uani d . 1 . . C
C8 .8532(2) .1199(2) .82211(17) .0238(4) Uani d . 1 . . C
C9 .9402(3) .0123(3) .8312(2) .0325(5) Uani d . 1 . . C
C10 .9365(3) -.0954(3) .7306(2) .0428(6) Uani d . 1 . . C
C11 .8453(3) -.0958(3) .6254(2) .0433(6) Uani d . 1 . . C
C12 .7623(3) .0165(3) .6212(2) .0329(5) Uani d . 1 . . C
C13 1.0426(3) .5283(3) .66527(19) .0325(5) Uani d . 1 . . C
C14 1.0974(4) .3882(3) .6272(2) .0442(6) Uani d . 1 . . C
H1 .518(3) .590(3) .678(2) .030(6) Uiso d . 1 . . H
H2 .460(4) .814(4) .770(2) .054(8) Uiso d . 1 . . H
H3A .550(3) .889(3) .979(2) .040(7) Uiso d . 1 . . H
H3B .985(3) .519(3) .798(2) .030(7) Uiso d . 1 . . H
H4 .685(3) .733(3) 1.075(2) .031(6) Uiso d . 1 . . H
H9 .993(4) .010(3) .902(2) .051(8) Uiso d . 1 . . H
H10 .996(3) -.172(3) .731(2) .047(7) Uiso d . 1 . . H
H11 .841(3) -.166(3) .552(2) .046(7) Uiso d . 1 . . H
H12 .704(3) .025(3) .554(2) .027(6) Uiso d . 1 . . H
H13A .979(3) .552(3) .599(2) .037(6) Uiso d . 1 . . H
H13B 1.135(3) .639(3) .701(2) .039(7) Uiso d . 1 . . H
H14A 1.161(4) .361(3) .703(3) .050(8) Uiso d . 1 . . H
H14B 1.191(4) .424(4) .574(3) .072(10) Uiso d . 1 . . H
H14C .986(5) .268(5) .564(3) .088(11) Uiso d . 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 .02427(16) .02205(16) .01501(15) .01079(12) .00068(10) .00417(10)
Cl1 .0370(3) .0436(3) .0188(2) .0099(2) -.0020(2) .0109(2)
Cl2 .0260(3) .0311(3) .0314(3) .0077(2) .0048(2) .0042(2)
O1 .0347(8) .0350(8) .0162(7) .0142(7) .0015(6) .0016(6)
O2 .0450(9) .0415(9) .0251(8) .0238(8) .0036(7) .0160(7)
O3 .0238(7) .0287(7) .0158(7) .0101(6) .0008(6) .0041(6)
N1 .0198(8) .0220(8) .0258(8) .0091(6) .0023(6) .0081(6)
N2 .0237(8) .0220(8) .0164(7) .0115(7) .0022(6) .0051(6)
N3 .0267(8) .0194(8) .0244(8) .0092(7) .0044(7) .0024(6)
C1 .0243(10) .0284(10) .0358(12) .0111(8) .0026(9) .0138(9)
C2 .0262(11) .0273(11) .0612(16) .0132(9) .0093(10) .0191(11)
C3 .0333(12) .0246(11) .0632(16) .0146(9) .0200(11) .0075(10)
C4 .0276(11) .0247(10) .0374(13) .0090(8) .0115(9) .0028(9)
C5 .0197(9) .0208(9) .0236(10) .0064(7) .0052(7) .0042(7)
C6 .0209(9) .0231(9) .0212(10) .0071(8) .0045(7) .0060(7)
C7 .0213(9) .0238(9) .0246(10) .0077(8) .0035(8) .0095(8)
C8 .0222(9) .0184(9) .0290(10) .0063(8) .0042(8) .0072(8)
C9 .0303(11) .0270(11) .0445(13) .0150(9) .0078(10) .0133(9)
C10 .0387(13) .0286(12) .0659(17) .0201(11) .0146(12) .0070(11)
C11 .0482(14) .0292(12) .0506(15) .0180(11) .0163(12) -.0052(11)
C12 .0361(12) .0279(11) .0290(12) .0104(9) .0061(9) -.0012(9)
C13 .0292(11) .0432(13) .0241(10) .0120(10) .0070(9) .0104(9)
C14 .0499(15) .0454(14) .0414(14) .0193(12) .0195(12) .0113(11)
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 N1 . 2.1269(16) yes
Fe1 N2 . 2.0767(15) yes
Fe1 N3 . 2.1187(16) yes
Fe1 O3 . 2.2051(15) yes
Fe1 Cl1 . 2.2564(6) yes
Fe1 Cl2 . 2.2946(6) yes
O1 C6 . 1.222(2) yes
O2 C7 . 1.214(2) yes
O3 C13 . 1.440(3) no
N1 C1 . 1.347(2) no
N1 C5 . 1.344(2) no
N2 C6 . 1.365(2) yes
N2 C7 . 1.381(2) yes
N3 C8 . 1.345(3) no
N3 C12 . 1.343(3) no
C1 C2 . 1.386(3) no
C2 C3 . 1.378(4) no
C3 C4 . 1.385(3) no
C4 C5 . 1.388(3) no
C5 C6 . 1.512(3) no
C7 C8 . 1.513(3) no
C8 C9 . 1.382(3) no
C9 C10 . 1.382(3) no
C10 C11 . 1.366(4) no
C11 C12 . 1.388(3) no
C13 C14 . 1.471(3) no