#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200268.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_2200268
loop_
_publ_author_name
'Damgaard Poulsen, Rasmus'
'Hazell, Alan'
_publ_section_title
;
Bis(2,2'-bipyridine-N,N')dicyanoiron(III) nitrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m186
_journal_page_last               m187
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C10 H8 N2)2 (C N)2] (N O3)'
_chemical_formula_moiety         'C22 H16 Fe1 N6 1+, N1 O3 1-'
_chemical_formula_sum            'C22 H16 Fe N7 O3'
_chemical_formula_weight         482.28
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.7902(6)
_cell_length_b                   11.7031(6)
_cell_length_c                   16.1857(9)
_cell_measurement_temperature    120
_cell_volume                     2043.90(10)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.567
_[local]_cod_chemical_formula_sum_orig 'C22 H16 Fe1 N7 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200268
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-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
Fe .01870(10) .01710(10) .01480(10) .0010(2) .0002(2) .00000(10)
O1 .0510(10) .0480(10) .0340(10) -.0190(10) .0000(10) .0000(10)
O2 .090(2) .0220(10) .0310(10) -.0030(10) -.010(2) -.0010(10)
O3 .0650(10) .0380(10) .0280(10) .0250(10) -.0050(10) -.0030(10)
N1 .0250(10) .0180(10) .0170(10) -.0010(10) -.0010(10) -.0020(10)
N2 .0210(10) .0180(10) .0170(10) .0000(10) -.0010(10) .0020(10)
N3 .0190(10) .0170(10) .0180(10) .0020(10) -.0020(10) .0020(10)
N4 .0180(10) .0170(10) .0180(10) .0030(10) -.0020(10) .0010(10)
N5 .0260(10) .0270(10) .0200(10) .0030(10) -.0010(10) -.0030(10)
N6 .0320(10) .0290(10) .0210(10) -.0050(10) .0020(10) -.0040(10)
N7 .0350(10) .0260(10) .0220(10) .0010(10) .0120(10) .0000(10)
C1 .0310(10) .0260(10) .0230(10) .0060(10) .0030(10) -.0010(10)
C2 .0400(10) .0260(10) .0200(10) .0040(10) .0070(10) -.0030(10)
C3 .0400(10) .0260(10) .0160(10) -.0050(10) .0020(10) -.0010(10)
C4 .0280(10) .0190(10) .0210(10) -.0020(10) -.0010(10) .0010(10)
C5 .0230(10) .0150(10) .0210(10) -.0040(10) .0000(10) .0010(10)
C6 .0200(10) .0160(10) .0190(10) -.0050(10) .0000(10) .0000(10)
C7 .0230(10) .0220(10) .0230(10) -.0030(10) -.0030(10) .0030(10)
C8 .0190(10) .0220(10) .0320(10) .0030(10) .0000(10) .0040(10)
C9 .0250(10) .0250(10) .0250(10) .0030(10) .0030(10) -.0020(10)
C10 .0260(10) .0250(10) .0210(10) .0000(10) .0010(10) .0010(10)
C11 .0230(10) .0240(10) .0220(10) .0030(10) -.0010(10) .0030(10)
C12 .0270(10) .0210(10) .028(2) -.0020(10) .0020(10) .0050(10)
C13 .0240(10) .0200(10) .0290(10) -.0040(10) -.0050(10) .0010(10)
C14 .0240(10) .0210(10) .0210(10) .0020(10) -.0040(10) -.0010(10)
C15 .0180(10) .0190(10) .0210(10) .0040(10) -.0010(10) .0010(10)
C16 .0170(10) .0170(10) .0190(10) .0020(10) -.0020(10) -.0010(10)
C17 .0260(10) .0200(10) .0190(10) .0010(10) -.0020(10) -.0020(10)
C18 .0270(10) .0270(10) .0160(10) .0030(10) .0040(10) -.0010(10)
C19 .0220(10) .0240(10) .0210(10) .0020(10) .0030(10) .0060(10)
C20 .0210(10) .0190(10) .0220(10) .0000(10) .0000(10) .0000(10)
C21 .0240(10) .0180(10) .0130(10) -.0040(10) .0010(10) -.0030(10)
C22 .0200(10) .0230(10) .0170(10) .0040(10) -.0010(10) -.0010(10)
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
Fe .49538(3) .22630(3) .62687(2) .01680(10) Uani
O1 .5776(2) -.1398(2) .42010(10) .0440(10) Uani
O2 .4937(2) -.29400(10) .37580(10) .0480(10) Uani
O3 .4399(2) -.1339(2) .32240(10) .0440(10) Uani
N1 .4888(2) .2189(2) .74790(10) .0200(10) Uani
N2 .6404(2) .1270(2) .64540(10) .0190(10) Uani
N3 .3930(2) .0895(2) .60650(10) .0180(10) Uani
N4 .5049(2) .2250(2) .50620(10) .0180(10) Uani
N5 .2773(2) .3905(2) .60180(10) .0240(10) Uani
N6 .6502(2) .4433(2) .65090(10) .0270(10) Uani
N7 .5029(2) -.1892(2) .37230(10) .0280(10) Uani
C1 .4020(2) .2661(2) .7959(2) .0270(10) Uani
C2 .4070(3) .2606(2) .8808(2) .0290(10) Uani
C3 .5053(3) .2051(2) .91790(10) .0270(10) Uani
C4 .5949(2) .1555(2) .8687(2) .0230(10) Uani
C5 .5848(2) .1635(2) .7837(2) .0200(10) Uani
C6 .6728(2) .1131(2) .72540(10) .0180(10) Uani
C7 .7779(2) .0543(2) .7481(2) .0230(10) Uani
C8 .8487(2) .0046(2) .6867(2) .0240(10) Uani
C9 .8142(2) .0150(2) .6060(2) .0250(10) Uani
C10 .7092(2) .0782(2) .5865(2) .0240(10) Uani
C11 .3366(2) .0256(2) .6645(2) .0230(10) Uani
C12 .2670(2) -.0687(2) .6441(2) .0250(10) Uani
C13 .2556(2) -.0994(2) .5621(2) .0240(10) Uani
C14 .3151(2) -.0353(2) .5021(2) .0220(10) Uani
C15 .3824(2) .0594(2) .52580(10) .0200(10) Uani
C16 .4445(2) .1375(2) .46870(10) .0180(10) Uani
C17 .4414(2) .1270(2) .3837(2) .0210(10) Uani
C18 .4979(3) .2090(2) .33600(10) .0230(10) Uani
C19 .5576(2) .2980(2) .3745(2) .0220(10) Uani
C20 .5602(2) .3038(2) .4587(2) .0210(10) Uani
C21 .3578(2) .3289(2) .61290(10) .0190(10) Uani
C22 .5937(2) .3617(2) .64170(10) .0200(10) Uani
H1 .3345 .3047 .7706 .032 Uiso
H2 .3437 .2946 .9134 .034 Uiso
H3 .5112 .2012 .9764 .033 Uiso
H4 .6628 .1163 .8929 .027 Uiso
H7 .8011 .0480 .8045 .027 Uiso
H8 .9216 -.0368 .7007 .029 Uiso
H9 .8614 -.0206 .5636 .030 Uiso
H10 .6859 .0869 .5303 .028 Uiso
H11 .3451 .0461 .7210 .028 Uiso
H12 .2271 -.1122 .6860 .030 Uiso
H13 .2074 -.1641 .5470 .029 Uiso
H14 .3096 -.0563 .4455 .026 Uiso
H17 .4007 .0640 .3585 .026 Uiso
H18 .4957 .2042 .2774 .028 Uiso
H19 .5971 .3555 .3425 .027 Uiso
H20 .6025 .3655 .4844 .025 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C21 1.923(2) yes
Fe C22 1.922(3) yes
Fe N1 1.962(2) yes
Fe N2 1.972(2) yes
Fe N3 1.973(2) yes
Fe N4 1.955(2) yes
O1 N7 1.258(3) no
O2 N7 1.232(3) no
O3 N7 1.238(3) no
N1 C1 1.337(3) no
N1 C5 1.352(3) no
N2 C10 1.336(3) no
N2 C6 1.352(3) no
N3 C11 1.345(3) no
N3 C15 1.359(3) no
N4 C20 1.342(3) no
N4 C16 1.358(3) no
N5 C21 1.143(3) no
N6 C22 1.143(3) no
C1 C2 1.375(4) no
C2 C3 1.382(4) no
C3 C4 1.381(4) no
C4 C5 1.383(3) no
C5 C6 1.463(3) no
C6 C7 1.376(3) no
C7 C8 1.382(4) no
C8 C9 1.364(4) no
C9 C10 1.389(4) no
C11 C12 1.375(3) no
C12 C13 1.380(4) no
C13 C14 1.385(4) no
C14 C15 1.379(3) no
C15 C16 1.462(3) no
C16 C17 1.382(3) no
C17 C18 1.374(3) no
C18 C19 1.374(3) no
C19 C20 1.365(4) no
C1 H1 .95 no
C2 H2 .95 no
C3 H3 .95 no
C4 H4 .95 no
C7 H7 .95 no
C8 H8 .95 no
C9 H9 .95 no
C10 H10 .95 no
C11 H11 .95 no
C12 H12 .95 no
C13 H13 .95 no
C14 H14 .95 no
C17 H17 .95 no
C18 H18 .95 no
C19 H19 .95 no
C20 H20 .95 no