#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004946.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_2004946
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1570
_journal_page_last     1572
_publ_section_title
;
(Tosyliminoiodo)benzene at 298K
;
_chemical_formula_sum     'C13 H12 I N O2 S'
_chemical_formula_weight     373.20
_symmetry_cell_setting    'Monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a     11.6086(15)
_cell_length_b     7.7966(9)
_cell_length_c     15.2545(14)
_cell_angle_alpha     90.00
_cell_angle_beta     104.520(7)
_cell_angle_gamma     90.00
_cell_volume     1336.6(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.855
_exptl_crystal_density_meas     1.85
_cell_measurement_temperature     298(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I 1  .98578(2)  .02332(3)  .74795(2)  .02925(10)
N 1  .8965(3) -0.1998(4)  .7489(2)  .0283(7)
S 1  .75881(9) -0.20367(13)  .69143(7)  .0299(2)
O1 1  .7259(3)  -.0545(4)  .6342(2)  .0407(7)
O2 1  .7390(3) -0.3691(4)  .6484(2)  .0446(8)
C1 1  .9262(4)  .1480(5)  .8514(3)  .0326(9)
C2 1  .8079(4)  .1901(6)  .8341(3)  .0418(11)
C3 1  .7673(5)  .2643(7)  .9036(4)  .0588(15)
C4 1  .8438(5)  .2962(7)  .9863(4)  .0557(14)
C5 1  .9616(6)  .2550(7) 1.0007(3)  .0554(14)
C6 1 1.0054(4)  .1765(6)  .9340(3)  .0418(11)
C7 1  .6725(3) -0.1990(5)  .7723(3)  .0299(9)
C8 1  .5673(4) -0.1083(6)  .7552(3)  .0424(11)
C9 1  .4979(4) -0.1138(7)  .8167(4)  .0478(12)
C10 1  .5317(4) -0.2078(6)  .8957(3)  .0402(11)
C11 1  .6377(4) -0.2962(7)  .9119(3)  .0445(12)
C12 1  .7081(4) -0.2936(7)  .8508(3)  .0426(11)
C13 1  .4556(6) -0.2165(8)  .9627(4)  .0561(15)
H2 1  .758(5)    .163(7)    .774(4)    .067
H3 1  .687(5)    .288(7)    .889(4)    .067
H4 1  .816(5)    .337(7)   1.028(4)    .067
H5 1 1.009(5)    .269(7)   1.050(4)    .067
H6 1 1.084(5)    .154(7)    .944(3)    .067
H8 1  .551(5)    -.051(7)    .697(4)    .067
H9 1  .425(5)    -.066(7)    .804(4)    .067
H11 1  .665(5)   -0.356(7)    .966(4)    .067
H12 1  .780(5)   -0.362(7)    .864(3)    .067
H13A 1  .494(5)   -0.205(7)   1.026(4)    .067
H13B 1  .399(5)   -0.159(8)    .945(4)    .067
H13C 1  .426(5)   -0.322(7)    .957(4)    .067
_cod_database_code 2004946