#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011162.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_2011162
loop_
_publ_author_name
'Chandramohan, Kattamuri'
'Ravikumar, Krishnan'
'Rajendar, Shenigarapu'
_publ_section_title
;
N-(3-Iodopropyl)phthalimide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e298
_journal_page_last               e299
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H10 I N O2'
_chemical_formula_sum            'C11 H10 I N O2'
_chemical_formula_weight         315.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5820(10)
_cell_length_b                   19.190(3)
_cell_length_c                   8.1430(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1113.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.879
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I .0502(2) .0574(2) .0534(2) .0078(2) .0100(2) .0049(2)
N .041(2) .047(2) .040(2) -.003(2) .010(2) .006(2)
O1 .078(3) .075(3) .040(2) .002(2) .027(2) -.008(2)
O2 .081(3) .039(2) .063(2) .009(2) .018(2) -.005(2)
C1 .035(2) .046(3) .046(3) -.001(2) .008(2) -.005(2)
C2 .036(2) .039(2) .037(2) .001(2) .011(2) -.002(2)
C3 .053(3) .051(3) .041(3) .002(2) .017(2) -.007(2)
C4 .060(3) .059(3) .042(3) .000(3) .016(2) .007(2)
C5 .049(3) .042(3) .065(3) .006(2) .021(3) .009(2)
C6 .045(3) .046(3) .053(3) -.002(2) .016(2) -.010(2)
C7 .033(2) .041(2) .036(2) -.002(2) .012(2) -.005(2)
C8 .039(2) .053(3) .043(3) -.003(2) .012(2) -.002(2)
C9 .044(3) .059(3) .055(3) -.011(2) .013(2) .015(2)
C10 .053(3) .048(3) .042(2) -.001(2) .013(2) .008(2)
C11 .059(3) .051(3) .046(3) -.004(2) .015(2) .000(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I .08683(5) .20244(2) .37612(5) .0556(2) Uani d . 1 . I
N .6980(5) .1062(2) .7787(5) .0436(9) Uani d . 1 . N
O1 .7319(6) .0120(2) .6180(5) .0629(10) Uani d . 1 . O
O2 .6748(6) .1753(2) 1.0041(5) .0623(10) Uani d . 1 . O
C1 .6968(6) .1194(2) .9469(6) .0437(11) Uani d . 1 . C
C2 .7286(6) .0510(2) 1.0383(6) .0372(9) Uani d . 1 . C
C3 .7475(7) .0334(3) 1.2088(6) .0481(11) Uani d . 1 . C
H3A .7327 .0680 1.2882 .080 Uiso d R 1 . H
C4 .7877(8) -.0350(3) 1.2588(7) .0540(13) Uani d . 1 . C
H4A .8017 -.0485 1.3760 .080 Uiso d R 1 . H
C5 .8064(7) -.0839(3) 1.1414(7) .0518(12) Uani d . 1 . C
H5A .8354 -.1311 1.1800 .080 Uiso d R 1 . H
C6 .7849(7) -.0672(3) .9703(7) .0480(11) Uani d . 1 . C
H6A .7957 -.1017 .8890 .080 Uiso d R 1 . H
C7 .7472(6) .0009(2) .9208(6) .0366(9) Uani d . 1 . C
C8 .7250(7) .0359(3) .7531(6) .0451(11) Uani d . 1 . C
C9 .6903(7) .1592(3) .6459(7) .0537(13) Uani d . 1 . C
H9A .7846 .1484 .5956 .080 Uiso d R 1 . H
H9B .7193 .2040 .7011 .080 Uiso d R 1 . H
C10 .4992(7) .1633(3) .5028(6) .0484(11) Uani d . 1 . C
H10A .4518 .1170 .4715 .080 Uiso d R 1 . H
H10B .5099 .1855 .4009 .080 Uiso d R 1 . H
C11 .3652(8) .2031(3) .5643(7) .0525(12) Uani d . 1 . C
H11A .3635 .1830 .6717 .080 Uiso d R 1 . H
H11B .4084 .2503 .5871 .080 Uiso d R 1 . H
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
I C11 . 2.143(6) yes
N C8 . 1.390(6) yes
N C1 . 1.396(6) yes
N C9 . 1.471(6) yes
O1 C8 . 1.209(6) yes
O2 C1 . 1.203(6) yes
C1 C2 . 1.487(6) yes
C2 C3 . 1.389(6) no
C2 C7 . 1.396(6) no
C3 C4 . 1.375(7) no
C4 C5 . 1.381(8) no
C5 C6 . 1.384(7) no
C6 C7 . 1.369(7) no
C7 C8 . 1.479(6) yes
C9 C10 . 1.521(7) no
C10 C11 . 1.488(8) no