#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009097.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_2009097 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1874 _journal_page_last 1877 _publ_section_title ; Hydrogen bonding in two piperidinium derivatives ; loop_ _publ_author_name 'Freytag, Matthias' 'Jones*, Peter G.' _chemical_formula_moiety 'C6 H14 N 1+, C7 H12 N O2 1-, H2 O' _chemical_formula_sum 'C13 H28 N2 O3' _chemical_formula_weight 260.37 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.1378(10) _cell_length_b 10.9924(14) _cell_length_c 30.580(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3071.6(6) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.126 _diffrn_ambient_temperature 173(2) 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 N2 .45401(17) .78859(15) .27488(5) .0305(4) Uani d . 1 . . N H1 .442(2) .8071(18) .2409(7) .066(7) Uiso d . 1 . . H H2 .514(2) .7175(18) .2797(6) .053(6) Uiso d . 1 . . H C11 .5309(2) .89423(16) .29484(5) .0350(5) Uani d . 1 . . C H11A .4759 .9697 .2884 .042 Uiso calc R 1 . . H H11B .6296 .9021 .2818 .042 Uiso calc R 1 . . H C12 .5447(2) .87875(17) .34388(5) .0350(5) Uani d . 1 . . C H12A .5914 .9521 .3565 .042 Uiso calc R 1 . . H H12B .6087 .8082 .3502 .042 Uiso calc R 1 . . H C13 .3968(2) .85914(18) .36547(5) .0350(5) Uani d . 1 . . C H13 .3354 .9328 .3600 .042 Uiso calc R 1 . . H C14 .3221(2) .7506(2) .34420(6) .0411(5) Uani d . 1 . . C H14A .2234 .7402 .3570 .049 Uiso calc R 1 . . H H14B .3792 .6761 .3504 .049 Uiso calc R 1 . . H C15 .30843(19) .7672(2) .29486(6) .0414(5) Uani d . 1 . . C H15A .2638 .6936 .2818 .050 Uiso calc R 1 . . H H15B .2436 .8372 .2886 .050 Uiso calc R 1 . . H C16 .4114(2) .8429(2) .41474(6) .0507(6) Uani d . 1 . . C H16A .4700 .7702 .4209 .061 Uiso calc R 1 . . H H16B .3140 .8337 .4277 .061 Uiso calc R 1 . . H H16C .4597 .9144 .4273 .061 Uiso calc R 1 . . H O3 .65133(16) .59730(14) .28722(5) .0430(4) Uani d . 1 . . O H1W .624(2) .520(2) .2969(6) .073(8) Uiso d . 1 . . H H2W .734(3) .624(2) .3016(7) .080(8) Uiso d . 1 . . H O1 .59863(15) .17202(11) .32675(4) .0422(4) Uani d . 1 . . O O2 .56788(14) .36700(11) .30788(4) .0390(4) Uani d . 1 . . O N1 .55769(17) .31223(13) .37923(4) .0328(4) Uani d . 1 . . N C1 .5230(2) .43512(16) .39358(5) .0357(5) Uani d . 1 . . C H1A .4199 .4384 .4035 .043 Uiso calc R 1 . . H H1B .5341 .4921 .3687 .043 Uiso calc R 1 . . H C2 .6228(2) .47397(16) .43060(5) .0347(5) Uani d . 1 . . C H2A .5905 .5543 .4416 .042 Uiso calc R 1 . . H H2B .7236 .4832 .4192 .042 Uiso calc R 1 . . H C3 .6240(2) .38343(17) .46830(5) .0357(5) Uani d . 1 . . C H3 .5241 .3825 .4816 .043 Uiso calc R 1 . . H C4 .6559(2) .25681(18) .45082(6) .0381(5) Uani d . 1 . . C H4A .7583 .2536 .4404 .046 Uiso calc R 1 . . H H4B .6454 .1971 .4749 .046 Uiso calc R 1 . . H C5 .5543(2) .22174(17) .41369(6) .0376(5) Uani d . 1 . . C H5A .5843 .1419 .4017 .045 Uiso calc R 1 . . H H5B .4531 .2139 .4250 .045 Uiso calc R 1 . . H C6 .7329(2) .4210(2) .50373(6) .0532(6) Uani d . 1 . . C H6A .8324 .4188 .4918 .064 Uiso calc R 1 . . H H6B .7259 .3646 .5285 .064 Uiso calc R 1 . . H H6C .7104 .5037 .5137 .064 Uiso calc R 1 . . H C7 .57578(19) .28168(18) .33604(6) .0303(5) Uani d . 1 . . C 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 N2 .0308(9) .0317(10) .0289(10) .0016(8) -.0024(7) -.0006(8) C11 .0408(11) .0298(11) .0344(11) -.0058(10) .0053(9) -.0014(9) C12 .0396(11) .0329(11) .0325(10) -.0035(10) -.0006(9) -.0052(9) C13 .0361(11) .0421(12) .0266(10) .0094(10) .0035(9) .0019(9) C14 .0277(10) .0580(14) .0374(12) -.0045(12) .0011(9) .0085(10) C15 .0309(11) .0550(14) .0383(12) -.0042(11) -.0056(9) -.0016(10) C16 .0464(13) .0719(16) .0339(11) .0080(13) .0028(10) .0005(11) O3 .0408(9) .0291(8) .0589(9) -.0029(8) -.0084(8) .0080(8) O1 .0534(9) .0282(8) .0450(8) -.0016(7) .0101(7) -.0096(7) O2 .0594(9) .0297(7) .0279(7) -.0094(7) -.0016(7) .0009(6) N1 .0504(10) .0214(8) .0265(8) .0046(8) .0000(7) -.0003(7) C1 .0482(12) .0279(10) .0309(10) .0079(10) -.0002(9) .0014(9) C2 .0415(12) .0292(11) .0334(10) .0002(10) .0054(9) -.0072(9) C3 .0352(11) .0431(13) .0287(10) -.0004(11) .0011(9) -.0019(10) C4 .0435(11) .0377(12) .0331(10) .0040(12) -.0005(10) .0067(9) C5 .0492(12) .0287(11) .0349(10) -.0015(11) .0012(10) .0039(9) C6 .0561(14) .0617(16) .0419(12) -.0007(13) -.0089(11) -.0062(12) C7 .0241(10) .0333(12) .0334(11) -.0070(10) .0006(8) -.0024(10) 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 N2 C15 . 1.483(2) y N2 C11 . 1.488(2) y C11 C12 . 1.515(2) ? C12 C13 . 1.520(2) ? C13 C14 . 1.521(3) ? C13 C16 . 1.523(2) ? C14 C15 . 1.525(2) ? O1 C7 . 1.256(2) y O2 C7 . 1.275(2) y N1 C7 . 1.373(2) y N1 C5 . 1.449(2) y N1 C1 . 1.455(2) y C1 C2 . 1.516(2) ? C2 C3 . 1.523(2) ? C3 C4 . 1.519(2) ? C3 C6 . 1.528(2) ? C4 C5 . 1.517(2) ? _cod_database_code 2009097