#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200448.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_2200448 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o707 _journal_page_last o708 _publ_section_title ; Piperidinium p-nitrobenzoate ; loop_ _publ_author_name 'Moritani, Yoshimitsu' 'Takeda, Akihiko' 'Kashino, Setsuo' _chemical_name_common 'Piperidinium p-nitrobenzoate' _chemical_formula_moiety 'C5 H12 N 1+, C7 H4 N O4 1-' _chemical_formula_sum 'C12 H16 N2 O4' _chemical_formula_iupac 'C5 H12 N 1+, C7 H4 N O4 1-' _chemical_formula_weight 252.27 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z+1/2' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x+1/2, y+1/2, -z' '-x+1/2, y, z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 8.949(2) _cell_length_b 22.451(5) _cell_length_c 12.712(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2554.0(11) _cell_formula_units_Z 8 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.312 _diffrn_ambient_temperature 298 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 .6510(3) .39431(15) .5753(2) .0806(10) Uani d . 1 . . O O2 .6200(3) .43747(11) .4196(2) .0645(8) Uani d . 1 . . O O3 1.0833(4) .22697(16) .1981(3) .1061(13) Uani d . 1 . . O O4 1.1384(4) .19333(14) .3512(3) .0991(12) Uani d . 1 . . O N1 1.0720(4) .22754(16) .2936(3) .0708(10) Uani d . 1 . . N N2 .3792(4) .44210(16) .6108(2) .0526(8) Uani d . 1 . . N C1 .7829(4) .35452(15) .4302(3) .0445(9) Uani d . 1 . . C C2 .8025(4) .35291(16) .3220(3) .0524(10) Uani d . 1 . . C C3 .8971(4) .31161(17) .2773(3) .0561(10) Uani d . 1 . . C C4 .9727(4) .27250(16) .3415(3) .0514(10) Uani d . 1 . . C C5 .9581(4) .27403(16) .4494(3) .0573(10) Uani d . 1 . . C C6 .8614(4) .31491(16) .4930(3) .0524(10) Uani d . 1 . . C C7 .6770(4) .39926(17) .4788(3) .0529(10) Uani d . 1 . . C C8 .2869(5) .4107(2) .5319(3) .0754(13) Uani d . 1 . . C C9 .1310(5) .4364(2) .5315(4) .0807(14) Uani d . 1 . . C C10 .0621(5) .4307(2) .6394(4) .0748(13) Uani d . 1 . . C C11 .1591(5) .4595(2) .7215(3) .0708(12) Uani d . 1 . . C C12 .3153(4) .43536(19) .7182(3) .0639(11) Uani d . 1 . . C H1 .7505 .3804 .2786 .063 Uiso d . 1 . . H H2 .9099 .3102 .2031 .067 Uiso d . 1 . . H H3 1.0134 .2475 .4928 .069 Uiso d . 1 . . H H4 .8483 .3160 .5672 .063 Uiso d . 1 . . H H5 .480(5) .4309(17) .605(3) .069(12) Uiso d . 1 . . H H6 .386(5) .487(2) .593(3) .096(15) Uiso d . 1 . . H H7 .3303 .4154 .4642 .090 Uiso d . 1 . . H H8 .2823 .3695 .5490 .090 Uiso d . 1 . . H H9 .1355 .4773 .5125 .097 Uiso d . 1 . . H H10 .0715 .4155 .4820 .097 Uiso d . 1 . . H H11 -.0330 .4496 .6393 .090 Uiso d . 1 . . H H12 .0503 .3897 .6559 .090 Uiso d . 1 . . H H13 .1620 .5012 .7092 .085 Uiso d . 1 . . H H14 .1176 .4520 .7890 .085 Uiso d . 1 . . H H15 .3138 .3944 .7367 .077 Uiso d . 1 . . H H16 .3755 .4566 .7670 .077 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 .075(2) .111(3) .0555(18) .0372(18) .0125(15) .0146(17) O2 .0690(18) .0521(15) .0725(18) .0103(15) .0019(15) .0147(14) O3 .127(3) .116(3) .075(2) .038(2) .001(2) -.031(2) O4 .119(3) .076(2) .102(3) .042(2) .005(2) .005(2) N1 .079(2) .057(2) .076(3) .006(2) -.003(2) -.013(2) N2 .047(2) .055(2) .0559(19) .0030(17) .0077(16) .0026(17) C1 .0407(19) .0418(19) .051(2) -.0079(17) -.0002(17) .0063(17) C2 .057(2) .049(2) .051(2) .001(2) -.0024(18) .0077(19) C3 .064(2) .056(2) .048(2) -.006(2) -.001(2) -.0006(19) C4 .050(2) .046(2) .059(2) -.0025(18) -.0033(19) -.0061(19) C5 .061(2) .050(2) .060(3) .005(2) -.006(2) .0085(19) C6 .053(2) .056(2) .048(2) .0011(19) -.0036(18) .0067(18) C7 .0414(19) .057(2) .060(2) -.0027(18) .0002(19) .007(2) C8 .078(3) .086(3) .062(3) -.013(3) .010(2) -.014(2) C9 .061(3) .105(4) .076(3) -.020(3) -.012(2) .010(3) C10 .049(2) .079(3) .096(3) -.009(2) .009(2) .022(3) C11 .063(3) .083(3) .067(3) .002(2) .022(2) .006(2) C12 .062(2) .080(3) .050(2) -.003(2) .004(2) .014(2) 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 O1 C7 . 1.253(4) yes O2 C7 . 1.250(4) yes O3 N1 . 1.219(4) yes O4 N1 . 1.216(4) yes N1 C4 . 1.476(5) yes C1 C6 . 1.386(5) yes C1 C2 . 1.387(5) yes C1 C7 . 1.513(5) yes C2 C3 . 1.378(5) yes C2 H1 . .95 no C3 C4 . 1.377(5) yes C3 H2 . .95 no C4 C5 . 1.379(5) yes C5 C6 . 1.378(5) yes C5 H3 . .95 no C6 H4 . .95 no N2 C8 . 1.478(5) yes N2 C12 . 1.489(5) yes N2 H5 . .94(4) no N2 H6 . 1.02(5) no C8 C9 . 1.510(6) yes C8 H7 . .95 no C8 H8 . .95 no C9 C10 . 1.509(6) no C9 H9 . .95 no C9 H10 . .95 no C10 C11 . 1.502(6) yes C10 H11 . .95 no C10 H12 . .95 no C11 C12 . 1.500(6) yes C11 H13 . .95 no C11 H14 . .95 no C12 H15 . .95 no C12 H16 . .95 no _cod_database_code 2200448