#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$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
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e604
_journal_page_last  e605
_publ_section_title
;
Bis(2-chloro-N-methylpyridinium) iodide triiodide
;
loop_
_publ_author_name
  'Heigel, Erik'
  'Bock, Hans'
  'Seibel, Andreas'
_chemical_name_common  'Bis(N-methyl-2-chloropyridinium)-iodide-triiodide'
_chemical_formula_moiety  '2C6 H7 Cl N 1+,  I 1-, I3 1-'
_chemical_formula_sum  'C12 H14 Cl2 I4 N2'
_chemical_formula_iupac  '2C6 H7 Cl N 1+,  I 1-, I3 1-'
_chemical_formula_weight  764.75
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_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  7.2902(7)
_cell_length_b  23.644(2)
_cell_length_c  12.0207(9)
_cell_angle_alpha  90.00
_cell_angle_beta  106.448(6)
_cell_angle_gamma  90.00
_cell_volume  1987.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  2.556
_diffrn_ambient_temperature  150(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