#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011234.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_2011234 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1050 _journal_page_last 1052 _publ_section_title ; NEt~4~OH.5H~2~O hydroxide-water layers ; loop_ _publ_author_name 'Wiebcke, Michael' 'Felsche, J\"urgen' _chemical_name_common ; tetraethylammonium hydroxide pentahydrate ; _chemical_formula_sum 'C8 H31 N O6' _chemical_formula_iupac 'C8 H20 N + , O H - , 5H2 O' _chemical_formula_weight 237.34 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.306(2) _cell_length_b 7.759(2) _cell_length_c 13.141(3) _cell_angle_alpha 89.28(2) _cell_angle_beta 79.34(2) _cell_angle_gamma 75.63(2) _cell_volume 708.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 213 _exptl_crystal_density_diffrn 1.112 _diffrn_ambient_temperature 213 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 O1 1.10373(14) .12068(14) .11854(8) .0423(2) Uani d . 1 . . O O2 1.07533(14) -.00253(12) .31269(7) .0407(2) Uani d . 1 . . O O3 .33748(12) .12563(13) .38893(7) .0365(2) Uani d . 1 . . O O4 .70400(14) .06597(15) .43224(8) .0454(2) Uani d . 1 . . O O5 .42417(14) .21172(14) .19468(8) .0453(2) Uani d . 1 . . O O6 .75836(16) .10009(14) .05547(8) .0452(2) Uani d . 1 . . O N .72178(12) .60551(10) .24365(6) .02487(19) Uani d . 1 . . N C1 .54656(17) .71502(16) .31628(10) .0366(3) Uani d . 1 . . C C2 .81596(17) .44041(14) .29551(9) .0322(2) Uani d . 1 . . C C3 .85786(17) .72418(15) .21483(10) .0337(2) Uani d . 1 . . C C4 .66542(19) .54216(17) .14790(9) .0366(3) Uani d . 1 . . C C5 .3964(2) .6171(2) .35777(13) .0498(3) Uani d . 1 . . C C7 1.0388(2) .6414(2) .13963(12) .0489(3) Uani d . 1 . . C C6 .8872(2) .4746(2) .39165(11) .0492(3) Uani d . 1 . . C C8 .5766(3) .6883(3) .08256(15) .0604(5) Uani d . 1 . . C H1A .499(2) .815(2) .2765(11) .045(4) Uiso d . 1 . . H H1B .593(2) .760(2) .3705(12) .053(4) Uiso d . 1 . . H H2A .915(2) .3773(19) .2467(11) .040(3) Uiso d . 1 . . H H2B .7205(19) .3729(18) .3103(10) .039(3) Uiso d . 1 . . H H3A .8856(19) .7576(18) .2787(11) .040(3) Uiso d . 1 . . H H3B .783(2) .826(2) .1874(11) .043(4) Uiso d . 1 . . H H4A .5835(19) .4669(18) .1722(10) .034(3) Uiso d . 1 . . H H4B .782(2) .463(2) .1096(12) .050(4) Uiso d . 1 . . H H5A .292(2) .698(2) .4003(13) .062(5) Uiso d . 1 . . H H5B .444(3) .521(3) .3962(14) .068(5) Uiso d . 1 . . H H5C .347(3) .568(3) .3055(15) .075(6) Uiso d . 1 . . H H6A .936(3) .367(3) .4238(14) .077(5) Uiso d . 1 . . H H6B .990(3) .530(3) .3771(14) .071(5) Uiso d . 1 . . H H6C .786(3) .550(3) .4426(15) .073(5) Uiso d . 1 . . H H7A 1.116(3) .536(3) .1644(14) .068(5) Uiso d . 1 . . H H7B 1.115(3) .719(2) .1319(13) .064(5) Uiso d . 1 . . H H7C 1.016(3) .614(3) .0730(15) .079(6) Uiso d . 1 . . H H8A .655(3) .756(3) .0567(14) .073(6) Uiso d . 1 . . H H8B .467(3) .759(3) .1170(16) .075(6) Uiso d . 1 . . H H8C .543(3) .635(3) .0299(16) .081(6) Uiso d . 1 . . H H11 1.154(3) .050(3) .0749(16) .067(6) Uiso d . 1 . . H H12 1.103(2) .062(2) .1725(14) .047(4) Uiso d . 1 . . H H21 1.144(3) .039(2) .3423(13) .055(5) Uiso d . 1 . . H H22 .967(3) .022(2) .3517(15) .067(5) Uiso d . 1 . . H H3 .288(2) .216(2) .4120(13) .052(5) Uiso d . 1 . . H H41 .597(3) .088(2) .4156(12) .052(4) Uiso d . 1 . . H H42 .699(3) .008(3) .4852(16) .066(5) Uiso d . 1 . . H H51 .403(3) .179(3) .2576(16) .072(6) Uiso d . 1 . . H H52 .339(3) .195(2) .1677(13) .054(5) Uiso d . 1 . . H H61 .661(3) .128(2) .0986(14) .063(5) Uiso d . 1 . . H H62 .839(3) .122(2) .0762(13) .052(5) Uiso d . 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 O1 .0418(5) .0514(5) .0333(5) -.0136(4) -.0031(4) -.0071(4) O2 .0357(5) .0509(5) .0377(5) -.0157(4) -.0048(4) -.0060(4) O3 .0326(4) .0396(5) .0358(4) -.0053(4) -.0074(3) -.0024(4) O4 .0329(5) .0719(7) .0370(5) -.0245(5) -.0059(4) .0098(5) O5 .0418(5) .0662(6) .0353(5) -.0307(5) -.0025(4) .0024(4) O6 .0332(5) .0573(6) .0412(5) -.0059(4) -.0041(4) -.0079(4) N .0272(4) .0211(4) .0264(4) -.0080(3) -.0026(3) -.0004(3) C1 .0319(6) .0279(5) .0431(7) -.0012(4) .0022(5) -.0044(5) C2 .0349(6) .0239(5) .0327(5) -.0028(4) .0001(5) .0047(4) C3 .0358(6) .0287(5) .0415(6) -.0167(5) -.0085(5) .0047(5) C4 .0473(7) .0399(6) .0310(5) -.0249(6) -.0094(5) .0019(5) C5 .0344(7) .0518(8) .0554(8) -.0098(6) .0103(6) -.0016(7) C7 .0403(7) .0555(8) .0528(8) -.0252(7) .0045(6) .0043(7) C6 .0477(8) .0600(9) .0401(7) -.0116(7) -.0125(6) .0147(6) C8 .0711(12) .0750(11) .0561(9) -.0403(10) -.0364(9) .0257(9) 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 O3 H3 . .745(17) n N C3 . 1.5119(14) n N C2 . 1.5143(14) n N C1 . 1.5166(14) n N C4 . 1.5172(14) n C1 C5 . 1.5033(19) n C1 H1A . .961(15) n C1 H1B . .950(16) n C2 C6 . 1.5025(19) n C2 H2A . .913(14) n C2 H2B . .963(14) n C3 C7 . 1.4991(19) n C3 H3A . .952(14) n C3 H3B . .948(15) n C4 C8 . 1.504(2) n C4 H4A . .948(14) n C4 H4B . .974(16) n C5 H5A . .951(17) n C5 H5B . .927(19) n C5 H5C . .958(19) n C7 H7A . .96(2) n C7 H7B . .906(19) n C7 H7C . .957(19) n C6 H6A . .95(2) n C6 H6B . .94(2) n C6 H6C . .98(2) n C8 H8A . .89(2) n C8 H8B . .89(2) n C8 H8C . .91(2) n