data_2006032
_journal_name_full  'Acta Crystallographica'
_journal_year 1997
_journal_volume 	C53
_journal_page_first 	488
_journal_page_last 	490
_publ_section_title
;
Low-Temperature Phase of Tetra-n-ethylammonium Bromide
;
_chemical_formula_iupac 	'[(C2 H5)4 N] + , Br -'
_chemical_formula_moiety 	'(C8 H20 N 1+) (Br 1-)'
_chemical_formula_sum 	'C8 H20 Br N'
_chemical_formula_weight 	210.16
_symmetry_cell_setting 	trigonal
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -y,x-y,z
 -x+y,-x,z
 -y,-x,1/2+z
 x,x-y,1/2+z
 -x+y,y,1/2+z
 -x,-y,-z
 y,-x+y,-z
 x-y,x,-z
 y,x,1/2-z
 -x,-x+y,1/2-z
 x-y,-y,1/2-z
 1/3+x,2/3+y,2/3+z
 1/3-y,2/3+x-y,2/3+z
 1/3-x+y,2/3-x,2/3+z
 1/3-y,2/3-x,1/6+z
 1/3+x,2/3+x-y,1/6+z
 1/3-x+y,2/3+y,1/6+z
 1/3-x,2/3-y,2/3-z
 1/3+y,2/3-x+y,2/3-z
 1/3+x-y,2/3+x,2/3-z
 1/3+y,2/3+x,1/6-z
 1/3-x,2/3-x+y,1/6-z
 1/3+x-y,2/3-y,1/6-z
 2/3+x,1/3+y,1/3+z
 2/3-y,1/3+x-y,1/3+z
 2/3-x+y,1/3-x,1/3+z
 2/3-y,1/3-x,5/6+z
 2/3+x,1/3+x-y,5/6+z
 2/3-x+y,1/3+y,5/6+z
 2/3-x,1/3-y,1/3-z
 2/3+y,1/3-x+y,1/3-z
 2/3+x-y,1/3+x,1/3-z
 2/3+y,1/3+x,5/6-z
 2/3-x,1/3-x+y,5/6-z
 2/3+x-y,1/3-y,5/6-z
_symmetry_space_group_name_H-M 	'R -3 c'
_cell_length_a 	12.0128(10)
_cell_length_b 	12.0128(10)
_cell_length_c 	35.160(3)
_cell_angle_alpha 	90
_cell_angle_beta 	90
_cell_angle_gamma 	120
_cell_volume 	4394.1(6)
_cell_formula_units_Z 	18
_exptl_crystal_density_diffrn 	1.430
_cell_measurement_temperature 	163(2)
_refine_ls_R_factor_obs 	0.026
_refine_ls_wR_factor_obs 	0.061
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Br1 1 0.0000 0.0000 0.0000 0.0240(2)
 Br2 1 0.6667 0.3333 0.01103(1) 0.0269(2)
 N 1 0.6667 0.6543(2) 0.0833 0.0159(6)
 C1 1 0.6766(3) 0.7342(2) 0.04868(6) 0.0240(6)
 H1A 1 0.6047 0.7521 0.04935 0.029
 H1B 1 0.7576 0.8176 0.05040 0.029
 C2 1 0.6738(3) 0.6729(2) 0.01080(6) 0.0255(7)
 H2A 1 0.7020 0.7379 -0.00932 0.038
 H2B 1 0.5861 0.6038 0.0055 0.038
 H2C 1 0.7315 0.6374 0.0118 0.038
 C3 1 0.5507(3) 0.5207(3) 0.08034(7) 0.0241(6)
 H3A 1 0.5469 0.4711 0.10327 0.029
 H3B 1 0.5616 0.4769 0.05802 0.029
 C4 1 0.4240(3) 0.5193(3) 0.07648(8) 0.0364(8)
 H4A 1 0.4088 0.5561 0.0994 0.055
 H4B 1 0.3539 0.4305 0.0733 0.055
 H4C 1 0.4275 0.5702 0.0543 0.055
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 N C1 . 1.518(3)
 N C1 23_655 1.518(3)
 N C3 . 1.514(3)
 N C3 23_655 1.514(3)
 C1 C2 . 1.514(3)
 C3 C4 . 1.519(4)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Br1 0.0257(2) 0.01283(11) 0.000 0.0257(2) 0.000 0.0207(3)
 Br2 0.0290(2) 0.01448(10) 0.000 0.0290(2) 0.000 0.0227(3)
 N 0.020(2) 0.0102(8) -0.0006(12) 0.0162(11) -0.0003(6) 0.0126(13)
 C1 0.036(2) 0.0164(13) 0.0011(12) 0.0230(14) 0.0045(11) 0.0150(12)
 C2 0.030(2) 0.0143(13) 0.0020(10) 0.031(2) 0.0036(11) 0.0136(12)
 C3 0.0249(14) 0.0086(12) -0.0001(11) 0.0233(14) 0.0008(11) 0.0194(13)
 C4 0.0195(15) 0.010(2) -0.0008(11) 0.051(2) 0.0027(13) 0.0286(15)