#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011659.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_2011659
loop_
_publ_author_name
'Heigel, Erik'
'Bock, Hans'
'Seibel, Andreas'
_publ_section_title
;
Bis(2-chloro-N-methylpyridinium) iodide triiodide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e604
_journal_page_last               e605
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '2C6 H7 Cl N 1+,  I 1-, I3 1-'
_chemical_formula_moiety         '2C6 H7 Cl N 1+,  I 1-, I3 1-'
_chemical_formula_sum            'C12 H14 Cl2 I4 N2'
_chemical_formula_weight         764.75
_chemical_name_common
Bis(N-methyl-2-chloropyridinium)-iodide-triiodide
_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                 106.448(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2902(7)
_cell_length_b                   23.644(2)
_cell_length_c                   12.0207(9)
_cell_measurement_temperature    150(2)
_cell_volume                     1987.2(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.556
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011659
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_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
I1 -.35210(5) .066901(16) -.22275(3) .02481(10) Uani d . 1 . . I
I2 -.16630(6) -.037187(17) -.26476(3) .02855(11) Uani d . 1 . . I
I3 -.52092(6) .174936(17) -.17959(3) .02922(11) Uani d . 1 . . I
I4 .07353(5) .200539(18) -.64954(3) .02882(11) Uani d . 1 . . I
Cl1 -.2811(3) .04391(7) -.57694(16) .0424(4) Uani d . 1 . . Cl
N1 -.0928(7) .1221(2) -.4354(4) .0255(10) Uani d . 1 . . N
C1 -.2611(9) .1075(2) -.5079(5) .0246(11) Uani d . 1 . . C
C2 -.4185(8) .1420(3) -.5281(5) .0272(12) Uani d . 1 . . C
H2 -.5370 .1308 -.5802 .033 Uiso calc R 1 . . H
C3 -.4015(9) .1929(3) -.4717(5) .0298(13) Uani d . 1 . . C
H3 -.5084 .2175 -.4837 .036 Uiso calc R 1 . . H
C4 -.2277(9) .2078(3) -.3976(5) .0296(13) Uani d . 1 . . C
H4 -.2140 .2431 -.3583 .036 Uiso calc R 1 . . H
C5 -.0755(9) .1726(3) -.3800(5) .0311(13) Uani d . 1 . . C
H5 .0442 .1834 -.3286 .037 Uiso calc R 1 . . H
C7 .0819(9) .0855(3) -.4150(6) .0297(13) Uani d . 1 . . C
H7A .1851 .1015 -.3519 .045 Uiso calc R 1 . . H
H7B .1227 .0838 -.4859 .045 Uiso calc R 1 . . H
H7C .0521 .0473 -.3938 .045 Uiso calc R 1 . . H
Cl2 .1897(2) .04991(7) -.06470(14) .0337(3) Uani d . 1 . . Cl
N2 .2448(7) .1430(2) .0586(4) .0223(9) Uani d . 1 . . N
C11 .3278(8) .0956(3) .0337(5) .0253(11) Uani d . 1 . . C
C12 .5177(8) .0842(3) .0852(5) .0277(12) Uani d . 1 . . C
H12 .5746 .0506 .0670 .033 Uiso calc R 1 . . H
C13 .6240(9) .1225(3) .1637(5) .0305(13) Uani d . 1 . . C
H13 .7555 .1155 .2006 .037 Uiso calc R 1 . . H
C14 .5388(9) .1710(3) .1883(5) .0280(12) Uani d . 1 . . C
H14 .6114 .1980 .2414 .034 Uiso calc R 1 . . H
C15 .3496(9) .1800(2) .1361(5) .0249(11) Uani d . 1 . . C
H15 .2902 .2131 .1545 .030 Uiso calc R 1 . . H
C17 .0397(9) .1547(3) .0053(6) .0360(14) Uani d . 1 . . C
H17A -.0371 .1256 .0290 .054 Uiso calc R 1 . . H
H17B .0123 .1545 -.0794 .054 Uiso calc R 1 . . H
H17C .0079 .1919 .0308 .054 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
I1 .02228(18) .0283(2) .02338(17) -.00284(14) .00572(13) .00223(14)
I2 .0298(2) .0279(2) .03022(19) .00124(15) .01224(15) -.00025(15)
I3 .0339(2) .0247(2) .0304(2) .00222(16) .01135(16) .00251(15)
I4 .02156(18) .0345(2) .02962(19) .00192(16) .00597(14) .00466(16)
Cl1 .0483(10) .0292(8) .0450(9) .0060(7) .0054(8) -.0087(7)
N1 .026(2) .027(2) .025(2) .000(2) .0103(19) .0027(19)
C1 .031(3) .022(3) .022(2) .001(2) .008(2) .000(2)
C2 .025(3) .031(3) .024(3) .003(2) .003(2) .001(2)
C3 .029(3) .028(3) .036(3) .009(2) .015(2) .000(2)
C4 .033(3) .025(3) .033(3) .001(2) .012(3) -.004(2)
C5 .027(3) .036(3) .029(3) -.001(3) .006(2) -.003(3)
C7 .035(3) .021(3) .038(3) .007(2) .018(3) .007(2)
Cl2 .0322(7) .0300(7) .0361(8) -.0025(6) .0049(6) -.0097(6)
N2 .020(2) .025(2) .023(2) .0005(19) .0072(18) .0047(19)
C11 .028(3) .024(3) .025(3) -.004(2) .009(2) -.001(2)
C12 .024(3) .024(3) .037(3) .000(2) .012(2) .003(2)
C13 .025(3) .039(3) .028(3) -.004(3) .008(2) .007(3)
C14 .031(3) .030(3) .025(3) -.011(2) .010(2) -.005(2)
C15 .031(3) .017(3) .030(3) -.008(2) .015(2) -.001(2)
C17 .025(3) .035(3) .045(4) .006(3) .005(3) .002(3)
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
I1 I2 . 2.9213(6) yes
I1 I3 . 2.9446(6) yes
Cl1 C1 . 1.704(6) yes
N1 C1 . 1.334(8) yes
N1 C5 . 1.356(8) yes
N1 C7 . 1.501(7) yes
C1 C2 . 1.372(8) no
C2 C3 . 1.369(9) no
C3 C4 . 1.374(9) no
C4 C5 . 1.355(9) no
Cl2 C11 . 1.704(6) yes
N2 C15 . 1.347(7) yes
N2 C11 . 1.347(8) yes
N2 C17 . 1.477(7) yes
C11 C12 . 1.373(8) no
C12 C13 . 1.377(9) no
C13 C14 . 1.375(9) no
C14 C15 . 1.361(9) no