#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012907.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_2012907
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o463
_journal_page_last  o466
_publ_section_title
;
2,6-Diiodo-4-nitrophenol, 2,6-diiodo-4-nitrophenyl acetate and
2,6-diiodo-4-nitroanisole: interplay of hydrogen bonds, iodo...nitro
interactions and aromatic \p...\p stacking interactions to give
supramolecular structures in one, two and three dimensions
;
loop_
_publ_author_name
  'Garden, Simon J.'
  'da Cunha, Fernanda R. '
  'Wardell, James L.'
  'Skakle, Janet M. S.'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C6 H3 I2 N O3'
_chemical_formula_sum  'C6 H3 I2 N O3'
_chemical_formula_weight  390.89
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.9749(2)
_cell_length_b  8.0952(3)
_cell_length_c  8.1395(3)
_cell_angle_alpha  69.3082(18)
_cell_angle_beta  66.657(2)
_cell_angle_gamma  67.3547(15)
_cell_volume  432.59(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  3.001
_diffrn_ambient_temperature  120(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
  C1 0.4568(7) 0.2563(7) 0.5717(7) 0.0151(10) Uani d . 1 . . C
  O1 0.5878(5) 0.1050(5) 0.6302(5) 0.0168(7) Uani d . 1 . . O
  C2 0.4701(7) 0.3379(6) 0.3843(7) 0.0165(9) Uani d . 1 . . C
  I2 0.69997(5) 0.21823(4) 0.18496(5) 0.01781(17) Uani d . 1 . . I
  C3 0.3342(7) 0.5005(6) 0.3318(7) 0.0153(9) Uani d . 1 . . C
  C4 0.1880(7) 0.5757(7) 0.4659(7) 0.0161(10) Uani d . 1 . . C
  N4 0.0478(6) 0.7482(6) 0.4127(6) 0.0188(9) Uani d . 1 . . N
  O41 -0.0820(6) 0.8178(5) 0.5346(6) 0.0265(9) Uani d . 1 . . O
  O42 0.0673(6) 0.8160(5) 0.2483(6) 0.0263(9) Uani d . 1 . . O
  C5 0.1632(7) 0.4974(6) 0.6545(7) 0.0166(9) Uani d . 1 . . C
  C6 0.3004(8) 0.3383(7) 0.7039(7) 0.0170(10) Uani d . 1 . . C
  I6 0.27464(5) 0.22289(4) 0.98238(5) 0.01917(17) Uani d . 1 . . I
  H1 0.6626 0.0572 0.5414 0.025 Uiso calc R 1 . . H
  H3 0.3442 0.5567 0.2054 0.018 Uiso calc R 1 . . H
  H5 0.0564 0.5516 0.7449 0.020 Uiso calc R 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
  C1 0.012(2) 0.015(2) 0.018(3) -0.0026(17) -0.005(2) -0.0044(19)
  O1 0.0129(16) 0.0158(16) 0.0146(18) 0.0056(13) -0.0064(15) -0.0039(14)
  C2 0.019(2) 0.014(2) 0.014(2) -0.002(2) -0.004(2) -0.0050(19)
  I2 0.0144(3) 0.0183(2) 0.0159(3) 0.00020(18) -0.00123(19) -0.00785(17)
  C3 0.011(2) 0.014(2) 0.017(2) -0.0001(17) -0.006(2) -0.0018(18)
  C4 0.014(2) 0.015(2) 0.019(3) -0.0001(18) -0.009(2) -0.003(2)
  N4 0.0121(18) 0.0175(18) 0.023(3) 0.0005(16) -0.0037(18) -0.0076(18)
  O41 0.023(2) 0.0244(19) 0.017(2) 0.0041(16) 0.0031(17) -0.0101(17)
  O42 0.024(2) 0.0229(19) 0.020(2) 0.0076(16) -0.0129(18) -0.0002(17)
  C5 0.0074(19) 0.022(2) 0.019(2) -0.0034(17) 0.004(2) -0.0134(19)
  C6 0.018(2) 0.017(2) 0.015(2) -0.008(2) 0.002(2) -0.0073(19)
  I6 0.0178(3) 0.0189(2) 0.0137(3) 0.00060(17) -0.00289(19) -0.00438(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
  C1 O1 . 1.347(6) no
  C1 C6 . 1.399(7) no
  C1 C2 . 1.410(7) no
  O1 H1 . 0.8400 no
  C2 C3 . 1.400(7) no
  C2 I2 . 2.078(5) no
  C3 C4 . 1.355(7) no
  C3 H3 . 0.9500 no
  C4 C5 . 1.402(7) no
  C4 N4 . 1.463(6) no
  N4 O42 . 1.224(6) no
  N4 O41 . 1.227(5) no
  C5 C6 . 1.384(7) no
  C5 H5 . 0.9500 no
  C6 I6 . 2.082(5) no