#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200325.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_2200325
loop_
_publ_author_name
'Cox, Philip J.'
'Hickey, Geraldine'
_publ_section_title
;
3,5-Diiodo-4-oxo-1,4-dihydropyridine-1-acetic acid
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o495
_journal_page_last               o497
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H5 I2 N O3'
_chemical_formula_moiety         'C7 H5 I2 N O3'
_chemical_formula_sum            'C7 H5 I2 N O3'
_chemical_formula_weight         404.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3860(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5577(2)
_cell_length_b                   10.7752(3)
_cell_length_c                   11.0632(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1011.68(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.658
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -y+1/2, z+1/2'
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
I1 1.17472(4) .09424(3) -.09697(3) .02768(18) Uani d . 1 . . I
I2 1.08528(3) .47217(3) .29897(3) .02279(18) Uani d . 1 . . I
O1 1.2523(4) .2722(3) .1428(3) .0238(7) Uani d . 1 . . O
O2 .5283(4) .2825(3) .0559(3) .0257(7) Uani d . 1 . . O
H2' .4446 .2819 .0880 .026(7) Uiso calc R 1 . . H
O3 .3844(4) .3885(4) -.0926(4) .0307(8) Uani d . 1 . . O
N1 .8087(4) .3449(3) -.0295(3) .0198(8) Uani d . 1 . . N
C1 .6585(5) .3827(5) -.0976(4) .0219(9) Uani d . 1 . . C
H1A .6505 .3445 -.1795 .026(7) Uiso calc R 1 . . H
H1B .6610 .4738 -.1089 .026(7) Uiso calc R 1 . . H
C2 .8607(6) .4027(4) .0776(4) .0199(9) Uani d . 1 . . C
H2 .7949 .4613 .1107 .026(7) Uiso calc R 1 . . H
C3 1.0062(5) .3771(4) .1376(4) .0187(8) Uani d . 1 . . C
C4 1.1152(5) .2911(4) .0912(4) .0192(9) Uani d . 1 . . C
C5 1.0465(5) .2307(4) -.0192(4) .0197(9) Uani d . 1 . . C
C6 .9003(5) .2603(5) -.0767(4) .0213(9) Uani d . 1 . . C
H6 .8624 .2206 -.1514 .026(7) Uiso calc R 1 . . H
C7 .5088(6) .3506(4) -.0426(5) .0217(9) Uani d . 1 . . C
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
I1 .0233(3) .0360(3) .0238(3) .00914(11) .00323(17) -.00365(12)
I2 .0179(3) .0314(3) .0186(2) -.00322(10) .00060(16) -.00359(11)
O1 .0127(14) .0398(18) .0187(15) .0021(13) .0007(12) .0007(14)
O2 .0133(15) .040(2) .0236(16) .0010(13) .0027(13) .0024(15)
O3 .0154(16) .0390(19) .036(2) .0047(14) -.0028(15) .0045(16)
N1 .0122(17) .0269(19) .0196(19) .0010(14) -.0012(15) -.0006(15)
C1 .012(2) .036(2) .017(2) .0027(17) .0012(17) -.0018(18)
C2 .015(2) .029(2) .017(2) -.0001(16) .0047(17) .0005(17)
C3 .016(2) .024(2) .016(2) -.0021(17) -.0011(16) .0005(17)
C4 .014(2) .029(2) .0144(19) -.0027(17) .0006(17) .0038(17)
C5 .016(2) .028(2) .0161(19) .0015(16) .0054(17) -.0016(17)
C6 .0115(19) .030(2) .022(2) -.0036(17) .0012(17) -.0014(19)
C7 .019(2) .026(2) .020(2) .0016(18) .0016(17) -.0008(17)
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
I1 C5 . 2.085(4) y
I2 C3 . 2.094(4) y
O1 C4 . 1.253(5) y
O2 C7 . 1.305(6) y
O2 H2' . .8400 n
O3 C7 . 1.206(6) y
N1 C6 . 1.350(6) n
N1 C2 . 1.361(6) n
N1 C1 . 1.462(5) n
C1 C7 . 1.526(7) n
C1 H1A . .9900 n
C1 H1B . .9900 n
C2 C3 . 1.362(7) n
C2 H2 . .9500 n
C3 C4 . 1.455(7) n
C4 C5 . 1.441(6) n
C5 C6 . 1.366(6) n
C6 H6 . .9500 n