#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010463.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_2010463
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  226
_journal_page_last  229
_publ_section_title
;
Anhydrous Tetramethylpyrazinium Tetraiodocadmate(II) and its Trihydrate,
[C~8~H~12~N~2~(H~2~][CdI~4~].xH~2~O (x = 0, 3)
;
_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_
_publ_author_name
  'Bailey, R.D.'
  'Pennington, W.T.'
_chemical_formula_moiety  'C8 H20 Cd1 I4 N2 O3'
_chemical_formula_sum            'C8 H20 Cd I4 N2 O3'
_[local]_cod_chemical_formula_sum_orig 'C8 H20 Cd1 I4 N2 O3'
_chemical_formula_weight  812.26
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,1-y,-z'
  '2-x,1-y,1-z'
_cell_length_a  8.549(2)
_cell_length_b  17.564(5)
_cell_length_c  14.401(3)
_cell_angle_alpha  90.
_cell_angle_beta  105.35(2)
_cell_angle_gamma  90.
_cell_volume  2085.2(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  2.59
_refine_ls_R_factor_obs  0.0677
_refine_ls_wR_factor_obs  0.0900
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  I(1) .1858(2) .46250(10)
  .29830(10)
  .0590(10)
  I(2) -.0664(2) .68900(10)
  .20810(10)
  .0540(10)
  I(3) .3804(2) .67680(10)
  .46300(10)
  .0570(10)
  I(4) .4171(2) .63600(10)
  .15440(10)
  .0560(10)
  Cd(1) .2327(2) .61800(10)
  .28420(10)
  .0430(10)
  O(1) .781(2)  .3449(11) .3091(15) .081(8)
  O(2) .443(2)  .3177(10) .2407(15) .078(7)
  O(3) .354(2)  .3468(11) .0400(13) .081(7)
  N(1) .9163(18) .4425(9) .4511(13) .042(6)
  N(2) .1060(19) .4452(9) -.0023(12) .044(6)
  C(1) 1.063(3)  .4269(10) .5112(16) .046(7)
  C(2) .852(2)  .5124(11) .4379(15) .042(7)
  C(3) 1.117(3)  .3475(12) .5154(19) .058(9)
  C(4) .687(3)  .5201(15) .366(2)  .075(10)
  C(5) .130(2)  .5111(10) -.0391(14) .041(6)
  C(6) -.019(2)  .4304(10) .0390(16) .044(7)
  C(7) .262(3)  .5192(14) -.089(2)  .069(10)
  C(8) -.027(3)  .3510(11) .0780(19) .063(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  I(1) Cd(1) . . 2.776(2) yes
  I(3) Cd(1) . . 2.751(2) yes
  N(1) C(1) . . 1.35(2) yes
  N(2) C(5) . . 1.31(2) yes
  C(1) C(3) . . 1.47(3) yes
  C(2) C(4) . . 1.52(3) yes
  C(5) C(6) . 6_555 1.40(3) yes
  I(2) Cd(1) . . 2.795(2) yes
  I(4) Cd(1) . . 2.764(3) yes
  N(1) C(2) . . 1.34(2) yes
  N(2) C(6) . . 1.38(3) yes
  C(1) C(2) . 5_555 1.39(3) yes
  C(5) C(7) . . 1.49(4) yes
  C(6) C(8) . . 1.51(3) yes
_cod_database_code 2010463