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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101569.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
loop_
_publ_author_name
'Müller, Ulrich'
'Eckhoff, Brigitta'
_publ_section_title
;
Crystal structure of bis(tetramethylammonium)-hexachloroselenate(IV--
acetonitrile (1/1), [N(CH₃)₄]₂[SeCl₆] · CH₃CN, a structure 
related to epasolite
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              505
_journal_page_last               506
_journal_volume                  214
_journal_year                    1999
_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
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.234(4)
_cell_length_b                   13.985(2)
_cell_length_c                   12.425(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4385(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.457
_refine_ls_R_factor_obs          0.0583
_refine_ls_wR_factor_obs         0.1237
_cod_database_code               8101569
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'
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_
_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) . ?
