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#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101569.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_8101569
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
 Bis(tetramethylammonium)-hexachloroselenate--acetonitrile (1/1),
 (N(CH~3~)~4~)~2~[SeCl~6~]\\cdot CH~3~CN, a structure related to
 elpasolite
;
loop_
_publ_author_name
  'M\"uller, Ulrich'
  'Eckhoff, Brigitta'
_chemical_formula_moiety  '(N (C H3)4)2 Se Cl6 (H3 C C N)'
_chemical_formula_structural  '(N (C H3)4)2 [Se Cl6]\\cdot C H3 C N'
_chemical_formula_sum  'C10 H27 Cl6 N3 Se'
_chemical_formula_weight  481.03
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1, y+1, -z+1/2'
 'x+1, -y+1, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'x-1/2, -y-1/2, z'
 '-x-1/2, y-1/2, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'x, -y, z+1/2'
 '-x, y, z+1/2'
_cell_length_a  25.234(4)
_cell_length_b  13.985(2)
_cell_length_c  12.425(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4385(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.457
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0583
_refine_ls_wR_factor_obs  0.1237
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.12755(3) 0.23344(5) 0.0000 0.0546(2) Uani 1 d S . .
Cl1 Cl 0.12774(7) 0.23421(13) 0.19232(14) 0.1075(7) Uani 1 d . . .
Cl2 Cl 0.03349(9) 0.23331(19) 0.0000 0.1095(11) Uani 1 d S . .
Cl3 Cl 0.22254(9) 0.23560(19) 0.0000 0.1087(11) Uani 1 d S . .
Cl4 Cl 0.12861(11) 0.05862(15) 0.0000 0.1065(10) Uani 1 d S . .
Cl5 Cl 0.12719(10) 0.39986(14) 0.0000 0.0969(9) Uani 1 d S . .
N1 N 0.0000 0.0000 0.2500 0.057(3) Uani 1 d S . .
N2 N 0.0000 0.5000 0.2500 0.055(3) Uani 1 d S . .
N3 N 0.2603(2) 0.0000 0.2500 0.075(3) Uani 1 d S . .
C1 C 0.0337(4) 0.0625(7) 0.3175(8) 0.227(5) Uani 1 d . . .
C2 C 0.0308(11) 0.4184(17) 0.281(3) 0.240(18) Uani 0.349(7) d P . .
C2A C 0.0397(12) 0.449(3) 0.180(3) 0.199(17) Uani 0.302(14) d P . .
C2B C 0.0307(10) 0.450(2) 0.339(2) 0.141(11) Uani 0.349(7) d P . .
C31 C 0.3025(5) 0.0642(9) 0.1727(10) 0.144(5) Uani 0.666(9) d P . .
C32 C 0.2286(5) 0.0761(9) 0.3281(15) 0.178(7) Uani 0.666(9) d P . .
C31A C 0.2275(10) -0.0380(12) 0.1976(16) 0.091(8) Uani 0.334(9) d P . .
C32A C 0.2844(7) 0.0596(19) 0.1980(19) 0.161(9) Uani 0.334(9) d P . .
N4 N 0.1059(5) -0.3680(8) 0.0000 0.207(6) Uani 1 d S . .
C4 C 0.1340(4) -0.1927(6) 0.0000 0.109(4) Uani 1 d S . .
C5 C 0.1180(3) -0.2862(8) 0.0000 0.098(4) Uani 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se 0.0606(5) 0.0464(4) 0.0567(4) 0.000 0.000 -0.0011(5)
Cl1 0.1521(17) 0.1171(14) 0.0532(9) 0.0007(10) -0.0022(13) -0.0031(14)
Cl2 0.0591(13) 0.118(2) 0.151(3) 0.000 0.000 -0.0053(15)
Cl3 0.0587(13) 0.116(2) 0.151(3) 0.000 0.000 -0.0034(14)
Cl4 0.130(2) 0.0478(12) 0.142(2) 0.000 0.000 0.0007(15)
Cl5 0.125(2) 0.0440(12) 0.121(2) 0.000 0.000 0.0002(14)
N1 0.045(5) 0.045(5) 0.081(8) 0.000 0.000 0.000
N2 0.076(6) 0.036(5) 0.052(7) 0.000 0.000 0.000
N3 0.060(5) 0.122(7) 0.043(5) -0.033(4) 0.000 0.000
C1 0.233(10) 0.247(11) 0.200(10) -0.094(9) -0.076(9) -0.091(8)
C2 0.31(3) 0.18(2) 0.23(4) 0.04(2) 0.02(3) 0.212(18)
C2A 0.19(3) 0.23(4) 0.18(3) -0.05(3) 0.11(3) 0.12(2)
C2B 0.15(2) 0.17(2) 0.104(18) 0.057(17) -0.116(15) -0.028(18)
C31 0.137(9) 0.162(10) 0.134(10) 0.052(8) 0.107(8) -0.054(8)
C32 0.161(12) 0.153(10) 0.219(14) -0.146(10) 0.042(11) 0.050(9)
C31A 0.16(2) 0.057(12) 0.054(13) -0.074(11) -0.057(13) -0.008(13)
C32A 0.124(12) 0.23(2) 0.131(15) 0.077(14) 0.137(12) -0.104(14)
N4 0.212(11) 0.118(8) 0.292(16) 0.000 0.000 -0.042(9)
C4 0.146(9) 0.053(5) 0.127(9) 0.000 0.000 -0.042(6)
C5 0.074(7) 0.130(9) 0.089(8) 0.000 0.000 -0.012(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se Cl5 2.327(2) . ?
Se Cl2 2.374(2) . ?
Se Cl1 2.390(2) . ?
Se Cl3 2.397(2) . ?
Se Cl4 2.445(2) . ?
N1 C1 1.481(9) . ?
N2 C2 1.43(2) . ?
N2 C2A 1.50(3) . ?
N2 C2B 1.53(2) . ?
N3 C31 1.693(11) . ?
N3 C32 1.647(14) . ?
N3 C31A 1.18(2) . ?
N3 C32A 1.217(19) . ?
N4 C5 1.184(14) . ?
C4 C5 1.368(14) . ?
_cod_database_code 8101569