data_2200325
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o495
_journal_page_last  o497
_publ_section_title
;
3,5-Diiodo-4-oxo-1,4-dihydropyridine-1-acetic acid
;
loop_
_publ_author_name
  'Cox, Philip J.'
  'Hickey, Geraldine'
_chemical_formula_moiety  'C7 H5 I2 N O3'
_chemical_formula_sum  'C7 H5 I2 N O3'
_chemical_formula_iupac  'C7 H5 I2 N O3'
_chemical_formula_weight  404.92
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  8.5577(2)
_cell_length_b  10.7752(3)
_cell_length_c  11.0632(3)
_cell_angle_alpha  90.00
_cell_angle_beta  97.3860(9)
_cell_angle_gamma  90.00
_cell_volume  1011.68(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.658
_diffrn_ambient_temperature  150(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