#------------------------------------------------------------------------------
#$Date: 2009-12-10 11:51:24 +0000 (Thu, 10 Dec 2009) $
#$Revision: 929 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006233.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_2006233
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 791
_journal_page_last 793
_publ_section_title
;
2-[(2-Iodophenyl)iminomethyl]phenol
;
loop_
_publ_author_name
 'Elmali, Ayhan'
 'Elerman, Yal\;cin'
_chemical_formula_sum 'C13 H10 I N O'
_chemical_formula_weight 323.12
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
_cell_length_a 7.4538(6)
_cell_length_b 12.563(2)
_cell_length_c 12.9830(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1215.8(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 297(2)
_exptl_crystal_density_diffrn 1.765
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0217
_refine_ls_wR_factor_obs  .0577
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 C1  .1860(6)  .6058(4)  .9490(3)  .0633(10) Uani d . 1 . C
 C2  .0803(7)  .5589(4) 1.0249(4)  .0766(13) Uani d . 1 . C
 H2A  -.0388(7)  .5418(4) 1.0112(4)  .092 Uiso calc R 1 . H
 C3  .1520(9)  .5382(4) 1.1198(4)  .086(2) Uani d . 1 . C
 H3A  .0808(9)  .5067(4) 1.1701(4)  .103 Uiso calc R 1 . H
 C4  .3263(9)  .5628(4) 1.1422(4)  .087(2) Uani d . 1 . C
 H4A  .3730(9)  .5474(4) 1.2069(4)  .104 Uiso calc R 1 . H
 C5  .4312(7)  .6099(4) 1.0694(3)  .0780(12) Uani d . 1 . C
 H5A  .5491(7)  .6278(4) 1.0852(3)  .094 Uiso calc R 1 . H
 C6  .3636(6)  .6316(3)  .9713(3)  .0615(11) Uani d . 1 . C
 C7  .4831(7)  .6769(3)  .8930(3)  .0632(11) Uani d . 1 . C
 H7  .606(6) .683(3) .914(3) .053(11) Uiso d . 1 . H
 C8  .5551(5)  .7311(3)  .7286(3)  .0573(9) Uani d . 1 . C
 C9  .7225(6)  .6849(3)  .7182(3)  .0689(11) Uani d . 1 . C
 H9A  .7555(6)  .6307(3)  .7631(3)  .083 Uiso calc R 1 . H
 C10  .8406(6)  .7165(4) 0.6438(4)  .0722(12) Uani d . 1 . C
 H10A  .9524(6)  .6840(4)  .6389(4)  .087 Uiso calc R 1 . H
 C11  .7950(6)  .7958(4)  .5767(4)  .0703(12) Uani d . 1 . C
 H11A  .8753(6)  .8169(4)  .5258(4)  .084 Uiso calc R 1 . H
 C12  .6300(6)  .8444(4)  .5845(3)  .0649(11) Uani d . 1 . C
 H12A  .5990(6)  .8991(4)  .5396(3)  .078 Uiso calc R 1 . H
 C13  .5104(5)  .8113(3)  .6597(3)  .0556(9) Uani d . 1 . C
 N1  .4302(5)  .6965(3)  .8022(3)  .0608(8) Uani d . 1 . N
 O1  .1139(4)  .6237(3)  .8561(3)  .0844(10) Uani d . 1 . O
 H1O  .191(6) .662(4) .822(3) .066(13) Uiso d . 1 . H
 I1  .26081(4)  .88602(2)  .66965(2)  .07903(14) Uani d . 1 . I
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  .068(2)  .056(2)  .066(2)  .000(2)  .007(2)  -.008(2)
 C2  .079(3)  .067(3)  .084(3)  -.005(2)  .019(3)  -.012(3)
 C3  .118(4)  .069(3)  .071(3)  -.022(3)  .033(3)  -.016(3)
 C4  .119(4)  .089(4)  .052(2)  -.019(3)  .003(3)  -.005(2)
 C5  .094(3)  .077(3)  .062(3)  -.015(3)  -.005(2)  -.004(3)
 C6  .079(3)  .049(2)  .056(2)  -.008(2)  .004(2)  -.005(2)
 C7  .065(3)  .055(2)  .069(3)  -.003(2)  -.002(2)  -.003(2)
 C8  .058(2)  .051(2)  .063(2)  -.008(2)  -.005(2)  -.004(2)
 C9  .069(3)  .060(2)  .077(2)  .006(2)  -.001(2)  .008(2)
 C10  .064(2)  .067(3)  .086(3)  .002(2)  .009(2)  .000(2)
 C11  .065(3)  .071(3)  .076(3)  -.008(2)  .010(2)  .000(2)
 C12  .077(3)  .054(2)  .064(2)  -.008(2)  -.009(2)  .007(2)
 C13  .055(2)  .052(2)  .060(2)  -.006(2)  -.005(2)  -.004(2)
 N1  .065(2)  .057(2)  .060(2)  -.003(2)  .002(2)  .006(2)
 O1  .067(2)  .106(3)  .080(2)  -.008(2)  -.006(2)  .010(2)
 I1  .0650(2)  .0800(2)  .0921(2)  .0111(2)  -.0056(2)  .00507(14)
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 . 1.339(5) y
 C1 C6 . 1.393(6) no
 C1 C2 . 1.393(6) no
 C2 C3 . 1.367(8) no
 C2 H2A .  .93 ?
 C3 C4 . 1.366(8) no
 C3 H3A .  .93 ?
 C4 C5 . 1.362(7) no
 C4 H4A .  .93 ?
 C5 C6 . 1.397(6) no
 C5 H5A .  .93 ?
 C6 C7 . 1.466(6) y
 C7 N1 . 1.267(5) y
 C7 H7 .  .96(4) ?
 C8 C9 . 1.382(6) no
 C8 C13 . 1.388(6) no
 C8 N1 . 1.404(5) y
 C9 C10 . 1.366(6) no
 C9 H9A .  .93 ?
 C10 C11 . 1.367(6) no
 C10 H10A .  .93 ?
 C11 C12 . 1.377(6) no
 C11 H11A .  .93 ?
 C12 C13 . 1.386(6) no
 C12 H12A .  .93 ?
 C13 I1 . 2.088(4) y
 O1 H1O .  .87(4) ?