#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010462.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_2010462
_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)
;
_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_
_publ_author_name
  'Bailey, R.D.'
  'Pennington, W.T.'
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'
_chemical_formula_moiety  'C8 H14 Cd1 I4 N2'
_chemical_formula_sum            'C8 H14 Cd I4 N2'
_[local]_cod_chemical_formula_sum_orig 'C8 H14 Cd1 I4 N2'
_chemical_formula_weight  758.21
_symmetry_cell_setting  monoclinic
_cell_length_a  7.057(2)
_cell_length_b  16.595(4)
_cell_length_c  15.192(5)
_cell_angle_alpha  90.
_cell_angle_beta  100.01(2)
_cell_angle_gamma  90.
_cell_volume  1752.0(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  2.87
_refine_ls_R_factor_obs  0.0559
_refine_ls_wR_factor_obs  0.0750
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  I(1) .6429(2) .12640(10)
  .35710(10)
  .0320(10)
  I(2) .1338(2) -.02090(10)
  .35450(10)
  .0340(10)
  I(3) .1688(2) .11500(10)
  .09950(10)
  .0560(10)
  I(4) .1211(2) .26720(10)
  .34120(10)
  .0360(10)
  Cd(1) .2519(2) .12160(10)
  .28340(10)
  .0300(10)
  N(1) .348(2)  .4234(9) .2137(9) .027(5)
  N(2) .635(2)  .3251(8) .2745(9) .024(5)
  C(1) .411(2)  .3706(10) .1557(11) .022(4)
  C(2) .566(3)  .3200(10) .1858(12) .024(4)
  C(3) .576(2)  .3754(9) .3332(10) .013(3)
  C(4) .418(3)  .4282(11) .3025(12) .029(4)
  C(5) .312(3)  .3749(13) .0582(14) .041(5)
  C(6) .643(3)  .2594(12) .1321(14) .038(5)
  C(7) .675(3)  .3711(14) .4303(16) .051(6)
  C(8) .331(3)  .4864(13) .3567(14) .043(5)
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) . . 2.793(2) yes
  I(3) Cd(1) . . 2.755(2) yes
  N(1) C(1) . . 1.37(2) yes
  N(2) C(2) . . 1.35(2) yes
  C(1) C(2) . . 1.39(2) yes
  C(2) C(6) . . 1.46(3) yes
  C(3) C(7) . . 1.52(3) yes
  I(2) Cd(1) . . 2.786(2) yes
  I(4) Cd(1) . . 2.784(2) yes
  N(1) C(4) . . 1.36(2) yes
  N(2) C(3) . . 1.34(2) yes
  C(1) C(5) . . 1.53(2) yes
  C(3) C(4) . . 1.43(2) yes
  C(4) C(8) . . 1.47(3) yes
_cod_database_code 2010462