#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012909.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_2012909
_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
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
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  'C7 H5 I2 N O3'
_chemical_formula_sum  'C7 H5 I2 N O3'
_chemical_formula_weight  404.92
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  15.2372(3)
_cell_length_b  16.2672(4)
_cell_length_c  8.3262(2)
_cell_angle_alpha  90
_cell_angle_beta  99.2039(15)
_cell_angle_gamma  90
_cell_volume  2037.22(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  2.640
_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 0.2503(3) 0.0792(3) 0.2707(5) 0.0190(8) Uani d . 1 . . C
  O1 0.30537(18) 0.02160(17) 0.2193(3) 0.0222(6) Uani d . 1 . . O
  C11 0.3802(3) -0.0013(3) 0.3404(6) 0.0297(10) Uani d . 1 . . C
  C2 0.2648(3) 0.1619(3) 0.2520(5) 0.0198(8) Uani d . 1 . . C
  I2 0.371418(17) 0.199410(16) 0.13802(3) 0.02086(11) Uani d . 1 . . I
  C3 0.2082(3) 0.2206(3) 0.2988(4) 0.0193(8) Uani d . 1 . . C
  C4 0.1356(3) 0.1926(3) 0.3624(5) 0.0209(10) Uani d . 1 . . C
  N4 0.0728(2) 0.2537(2) 0.4084(4) 0.0238(8) Uani d . 1 . . N
  O41 0.0919(2) 0.32653(19) 0.4042(4) 0.0314(7) Uani d . 1 . . O
  O42 0.0042(2) 0.2282(2) 0.4497(4) 0.0314(7) Uani d . 1 . . O
  C5 0.1168(3) 0.1110(3) 0.3794(4) 0.0211(9) Uani d . 1 . . C
  C6 0.1750(3) 0.0535(3) 0.3330(5) 0.0204(8) Uani d . 1 . . C
  I6 0.146602(18) -0.071663(18) 0.34506(3) 0.02502(12) Uani d . 1 . . I
  H11A 0.4198 0.0461 0.3647 0.045 Uiso calc R 1 . . H
  H11B 0.4127 -0.0465 0.2987 0.045 Uiso calc R 1 . . H
  H11C 0.3588 -0.0190 0.4398 0.045 Uiso calc R 1 . . H
  H3 0.2190 0.2776 0.2876 0.023 Uiso calc R 1 . . H
  H5 0.0653 0.0943 0.4218 0.025 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 0.017(2) 0.025(2) 0.0138(18) 0.0011(15) -0.0008(16) 0.0007(15)
  O1 0.0237(15) 0.0216(15) 0.0219(14) 0.0020(12) 0.0054(12) -0.0007(11)
  C11 0.026(2) 0.031(2) 0.032(2) 0.0080(18) 0.0048(18) 0.0054(18)
  C2 0.0177(19) 0.026(2) 0.0160(18) 0.0006(16) 0.0027(16) 0.0007(16)
  I2 0.01738(17) 0.02245(18) 0.02354(18) -0.00091(10) 0.00564(12) 0.00054(9)
  C3 0.020(2) 0.023(2) 0.0139(18) -0.0010(17) 0.0014(16) 0.0000(16)
  C4 0.017(2) 0.029(3) 0.017(2) 0.0062(16) 0.0027(18) -0.0036(15)
  N4 0.0214(19) 0.030(2) 0.0198(18) 0.0017(15) 0.0018(15) -0.0036(15)
  O41 0.0319(18) 0.0261(18) 0.0371(19) 0.0035(14) 0.0080(15) -0.0030(14)
  O42 0.0215(16) 0.042(2) 0.0325(17) -0.0003(14) 0.0092(14) -0.0066(15)
  C5 0.016(2) 0.033(2) 0.0149(18) -0.0009(17) 0.0029(16) -0.0002(16)
  C6 0.020(2) 0.024(2) 0.0161(19) -0.0026(17) 0.0008(16) 0.0010(15)
  I6 0.02599(19) 0.0248(2) 0.02382(18) -0.00485(11) 0.00265(13) 0.00228(10)
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 . 1.372(5) no
  C1 C2 . 1.376(6) no
  C1 C6 . 1.396(6) no
  O1 C11 . 1.444(5) no
  C11 H11A . 0.9800 no
  C11 H11B . 0.9800 no
  C11 H11C . 0.9800 no
  C2 C3 . 1.384(6) no
  C2 I2 . 2.099(4) no
  C3 C4 . 1.378(6) no
  C3 H3 . 0.9500 no
  C4 C5 . 1.371(6) no
  C4 N4 . 1.472(5) no
  N4 O41 . 1.222(5) no
  N4 O42 . 1.223(5) no
  C5 C6 . 1.385(6) no
  C5 H5 . 0.9500 no
  C6 I6 . 2.087(4) no