#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012464.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_2012464
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m53
_journal_page_last  m55
_publ_section_title
;
A second polymorph of 1,1,4,4-tetramethylpiperazinium pentabromothallate(III)
;
_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
  'Linden, Anthony'
  'Petridis, Alexander'
  'James, Bruce D.'
_chemical_formula_moiety  'C8 H20 N2 2+, Br5 Tl 2-'
_chemical_formula_sum  'C8 H20 Br5 N2 Tl'
_chemical_formula_iupac  '(C8 H20 N2) [Tl Br5]'
_chemical_formula_weight  748.15
_chemical_melting_point  495
_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  16.0822(3)
_cell_length_b  9.2422(2)
_cell_length_c  13.2718(2)
_cell_angle_alpha  90.00
_cell_angle_beta  114.3928(8)
_cell_angle_gamma  90.00
_cell_volume  1796.56(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  173.0(10)
_exptl_crystal_density_diffrn  2.766
_diffrn_ambient_temperature  173.0(10)
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
  Tl1 1.0000  .80493(2)  .7500  .01561(8) Uani d S 1 . . Tl
  Br1  .81335(3)  .81259(4)  .65966(3)  .01924(11) Uani d . 1 . . Br
  Br2  .99722(3)  .66359(6)  .58000(4)  .03579(14) Uani d . 1 . . Br
  Br3 1.0000 1.08881(7)  .7500  .0536(3) Uani d S 1 . . Br
  N1  .2298(2)  .6460(4)  .4072(3)  .0154(6) Uani d . 1 . . N
  C1  .1895(3)  .6316(4)  .4907(3)  .0173(8) Uani d . 1 . . C
  H1A  .1290  .6794  .4615  .021 Uiso calc R 1 . . H
  H1B  .1800  .5277  .5010  .021 Uiso calc R 1 . . H
  C2  .2515(3)  .8032(4)  .3989(3)  .0165(8) Uani d . 1 . . C
  H2A  .2831  .8121  .3491  .020 Uiso calc R 1 . . H
  H2B  .1937  .8584  .3657  .020 Uiso calc R 1 . . H
  C3  .3140(3)  .5528(4)  .4365(4)  .0203(8) Uani d . 1 . . C
  H3A  .3613  .5847  .5074  .030 Uiso calc R 1 . . H
  H3B  .3367  .5618  .3787  .030 Uiso calc R 1 . . H
  H3C  .2984  .4516  .4423  .030 Uiso calc R 1 . . H
  C4  .1603(3)  .5956(5)  .2966(3)  .0216(8) Uani d . 1 . . C
  H4A  .1855  .6053  .2411  .032 Uiso calc R 1 . . H
  H4B  .1050  .6547  .2748  .032 Uiso calc R 1 . . H
  H4C  .1452  .4940  .3018  .032 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
  Tl1  .01864(12)  .01199(11)  .01715(12)  .000  .00833(9)  .000
  Br1  .0181(2)  .0174(2)  .0214(2)  -.00016(14)  .00735(16)  .00235(14)
  Br2  .0289(2)  .0509(3)  .0340(3)  -.0146(2)  .0194(2)  -.0256(2)
  Br3  .0223(3)  .0123(3)  .0876(6)  .000  -.0159(4)  .000
  N1  .0148(15)  .0118(14)  .0183(16)  -.0009(12)  .0056(13)  -.0001(12)
  C1  .0175(18)  .0153(18)  .022(2)  -.0042(15)  .0105(16)  -.0009(15)
  C2  .0187(19)  .0113(17)  .0195(19)  -.0019(14)  .0079(16)  .0018(14)
  C3  .0193(19)  .0174(19)  .026(2)  .0053(15)  .0109(16)  .0022(16)
  C4  .022(2)  .0196(19)  .019(2)  -.0019(16)  .0046(16)  -.0035(16)
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
  Tl1 Br1 . 2.7350(4) ?
  Tl1 Br2 . 2.5915(5) ?
  Tl1 Br3 . 2.6237(7) ?
  N1 C1 . 1.504(5) ?
  N1 C4 . 1.505(5) ?
  N1 C2 . 1.509(5) ?
  N1 C3 . 1.513(5) ?
  C1 C2 7_566 1.504(6) ?
  C1 H1A .  .99 ?
  C1 H1B .  .99 ?
  C2 H2A .  .99 ?
  C2 H2B .  .99 ?
  C3 H3A .  .98 ?
  C3 H3B .  .98 ?
  C3 H3C .  .98 ?
  C4 H4A .  .98 ?
  C4 H4B .  .98 ?
  C4 H4C .  .98 ?
_cod_database_code 2012464