#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200111.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_2200111
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o338
_journal_page_last  o340
_publ_section_title
;
Tetramethylammonium pentaiodide
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Filguieras, Carlos A. L.'
  'Horn Jr, Adolfo'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_chemical_formula_moiety  'C4 H12 N 1+, I5 1-'
_chemical_formula_sum            'C4 H12 I5 N'
_[local]_cod_chemical_formula_sum_orig 'C4 H12 N, I5'
_chemical_formula_iupac  'C4 H12 N 1+, I5 1-'
_chemical_formula_weight  708.64
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.3110(10)
_cell_length_b  13.5395(11)
_cell_length_c  8.8727(7)
_cell_angle_alpha  90.00
_cell_angle_beta  107.801(2)
_cell_angle_gamma  90.00
_cell_volume  1522.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  3.092
_diffrn_ambient_temperature  296(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  .0000  .17657(6)  .2500  .0682(3) Uani d S 1 . . I
  I2  .16060(4)  .01915(4)  .19877(6)  .0605(2) Uani d . 1 . . I
  I3  .30588(5)  -.12546(5)  .18005(8)  .0750(3) Uani d . 1 . . I
  N1  .0000  .6882(8)  .2500  .075(3) Uani d S 1 . . N
  C1  .032(2)  .6330(18)  .135(2)  .210(14) Uani d G 1 . . C
  H1A  -.0277  .5980  .0673  .316 Uiso calc R 1 . . H
  H1B  .0859  .5868  .1872  .316 Uiso calc R 1 . . H
  H1C  .0589  .6774  .0718  .316 Uiso calc R 1 . . H
  C2  .084(3)  .748(3)  .333(4)  .33(3) Uani d G 1 . . C
  H2A  .1427  .7387  .2930  .494 Uiso calc R 1 . . H
  H2B  .1050  .7316  .4436  .494 Uiso calc R 1 . . H
  H2C  .0626  .8164  .3201  .494 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  .0614(5)  .0515(4)  .1039(7)  .000  .0432(4)  .000
  I2  .0564(3)  .0629(4)  .0645(4)  -.0039(2)  .0222(2)  -.0007(2)
  I3  .0687(4)  .0790(5)  .0831(5)  .0114(3)  .0316(3)  -.0031(3)
  N1  .088(8)  .059(6)  .091(8)  .000  .045(6)  .000
  C1  .31(3)  .20(2)  .152(17)  .15(2)  .12(2)  .017(16)
  C2  .38(5)  .35(5)  .33(5)  -.26(5)  .21(4)  -.11(4)
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 . 3.1485(8) ?
  I1 I2 2 3.1486(8) ?
  I2 I3 . 2.7923(8) ?
  N1 C2 2 1.40(3) ?
  N1 C2 . 1.40(3) ?
  N1 C1 . 1.433(17) ?
  N1 C1 2 1.433(17) ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C1 H1C .  .9600 ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
_cod_database_code 2200111