#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006455.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_2006455
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1359
_journal_page_last   1362
_publ_section_title
;
p-Iodobenzaldehyde
;
loop_
_publ_author_name
  'Britton, Doyle'
  'Young Jr, Victor G.'
_chemical_formula_sum   'C7 H5 I O'
_chemical_formula_weight   232.01
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall   'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
_cell_length_a   6.9122(6)
_cell_length_b   13.1517(11)
_cell_length_c   7.8098(7)
_cell_angle_alpha   90.00
_cell_angle_beta   93.3240(10)
_cell_angle_gamma   90.00
_cell_volume   708.77(11)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   2.1740(10)
_refine_ls_R_factor_obs  .025
_refine_ls_wR_factor_obs  .0671
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
  I1  .47434(5)  .1242(2)  .91848(5)  .0367(2) Uani d D 1 . I
  C11  .0282(6)  .1211(3)  .4092(5)  .0294(14) Uani d D 1 . C
  C12  .2267(7)  .1345(3)  .3948(5)  .0340(14) Uani d D 1 . C
  H12  .2738  .1434  .2867  .042 Uiso calc R 1 . H
  C13  .3559(6)  .1348(3)  .5376(5)  .0327(13) Uani d D 1 . C
  H13  .4878  .1438  .5257  .030 Uiso calc R 1 . H
  C14  .2840(7)  .1212(3)  .6996(5)  .0308(14) Uani d D 1 . C
  C15  .0860(7)  .1077(3)  .7176(6)  .037(2) Uani d D 1 . C
  H15  .0394  .0988  .8259  .024 Uiso calc R 1 . H
  C16  -.0391(7)  .1076(4)  .5760(6)  .035(2) Uani d D 1 . C
  H16  -.1708  .0985  .5889  .039 Uiso calc R 1 . H
  C17  -.1036(8)  .1265(9)  .2554(6)  .039(2) Uani d D 1 . C
  H17A  -.0501  .1351  .1499  .036 Uiso calc R 1 . H
  O1  -.2796(5)  .1202(8)  .2581(5)  .0439(12) Uani d D 1 . O
  I2  .90964(6)  .3759(2)  .89711(4)  .0368(2) Uani d D 1 . I
  C21  .4611(6)  .3769(4)  .3895(5)  .0302(13) Uani d D 1 . C
  C22  .6590(6)  .3614(3)  .3748(5)  .0298(13) Uani d D 1 . C
  H22  .7050  .3501  .2669  .007 Uiso calc R 1 . H
  C23  .7891(6)  .3623(4)  .5169(5)  .0313(14) Uani d D 1 . C
  H23  .9206  .3517  .5048  .019 Uiso calc R 1 . H
  C24  .7188(7)  .3793(4)  .6786(5)  .0340(14) Uani d D 1 . C
  C25  .5214(7)  .3951(4)  .6969(6)  .036(2) Uani d D 1 . C
  H25  .4759  .4064  .8050  .068 Uiso calc R 1 . H
  C26  .3954(7)  .3940(4)  .5559(6)  .038(2) Uani d D 1 . C
  H26  .2641  .4045  .5691  .030 Uiso calc R 1 . H
  C27  .3287(8)  .3727(10)  .2360(6)  .0375(14) Uani d D 1 . C
  H27  .3817  .3639  .1302  .043 Uiso calc R 1 . H
  O2  .1530(5)  .3799(8)  .2392(5)  .0442(11) Uani d D 1 . O
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  .0360(2)  .0437(3)  .0296(2)  -.0022(3)  -.00574(14)  -.0002(2)
  C11  .040(4)  .027(3)  .021(3)  .003(5)  .004(3)  .000(4)
  C12  .042(3)  .038(4)  .023(3)  .001(4)  .005(2)  .005(3)
  C13  .031(3)  .034(4)  .033(3)  -.006(3)  .003(2)  .003(3)
  C14  .039(3)  .028(3)  .025(3)  .008(4)  -.001(2)  .001(4)
  C15  .036(4)  .051(5)  .024(3)  .003(4)  .000(3)  .002(3)
  C16  .021(3)  .050(6)  .031(4)  -.005(3)  -.007(2)  -.006(3)
  C17  .053(4)  .032(3)  .032(3)  .003(5)  .009(3)  -.001(4)
  O1  .041(3)  .053(3)  .036(2)  -.003(4)  -.009(2)  -.002(3)
  I2  .0346(2)  .0438(3)  .0311(2)  -.0015(3)  -.00654(14)  .0009(3)
  C21  .032(3)  .035(4)  .023(3)  .001(5)  -.003(2)  .007(4)
  C22  .037(3)  .028(4)  .025(3)  .000(3)  .006(2)  -.006(3)
  C23  .030(3)  .035(4)  .030(3)  .007(3)  .006(2)  .000(3)
  C24  .034(3)  .036(4)  .031(3)  -.011(5)  -.007(2)  -.004(5)
  C25  .036(3)  .046(5)  .026(3)  -.001(3)  .007(3)  -.001(3)
  C26  .036(3)  .049(6)  .029(3)  -.003(4)  .012(3)  -.002(3)
  C27  .046(4)  .034(3)  .032(3)  .000(5)  -.006(3)  .002(5)
  O2  .033(2)  .058(3)  .039(2)  .000(4)  -.014(2)  -.003(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  I1 C14 2.096(4) yes
  C11 C12 1.395(6) yes
  C11 C16 1.419(6) yes
  C11 C17 1.467(6) yes
  C12 C13 1.387(6) yes
  C13 C14 1.397(6) yes
  C14 C15 1.395(6) yes
  C15 C16 1.364(7) yes
  C17 O1 1.220(6) yes
  I2 C24 2.096(4) no
  C21 C22 1.395(6) no
  C21 C26 1.419(6) no
  C21 C27 1.466(6) no
  C22 C23 1.387(6) no
  C23 C24 1.397(6) no
  C24 C25 1.396(6) no
  C25 C26 1.364(7) no
  C27 O2 1.220(6) no