#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011026.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_2011026 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e260 _journal_page_last e261 _publ_section_title ; 1,3-Propanediammonium bis(3'-nitro-trans-cinnamate) and trans-1,2-cyclohexanediammonium bis(3'-nitro-trans-cinnamate) ; loop_ _publ_author_name 'Hosomi, Hiroyuki' 'Ohba, Shigeru' 'Ito, Yoshikatsu' _chemical_formula_moiety 'C3 H12 N2 2+, 2C9 H6 N1 O4 1-' _chemical_formula_sum 'C21 H24 N4 O8' _[local]_cod_chemical_formula_sum_orig 'C21 H24 N4 O8 ' _chemical_formula_iupac 'C3 H12 N2 2+, 2C9 H6 N1 O4 1-' _chemical_formula_weight 460.44 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,z x,1/2-y,1/2+z 1/2+x,y,1/2-z _cell_length_a 7.136(3) _cell_length_b 23.710(3) _cell_length_c 25.964(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4393.0(18) _cell_formula_units_Z 8 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.392 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 .7685(3) .60955(6) .10519(5) .0584(5) Uani d . 1.00 . . O O2 .8838(3) .54097(6) .05626(6) .0560(4) Uani d . 1.00 . . O O3 .7878(4) .57420(10) .37654(8) .0943(7) Uani d . 1.00 . . O O4 .8114(4) .49550(10) .41604(7) .1070(9) Uani d . 1.00 . . O O5 .5076(2) .35244(6) .40834(6) .0568(4) Uani d . 1.00 . . O O6 .4939(2) .27819(6) .46020(5) .0519(4) Uani d . 1.00 . . O O7 .5328(3) .32718(9) .13686(7) .0796(6) Uani d . 1.00 . . O O8 .5148(4) .24960(10) .09443(6) .0921(7) Uani d . 1.00 . . O N9 .7978(3) .52340(10) .37682(8) .0682(6) Uani d . 1.00 . . N N10 .5161(3) .27630(10) .13454(7) .0590(5) Uani d . 1.00 . . N N11 .8656(3) .42929(8) .02374(8) .0445(4) Uani d . 1.00 . . N N12 .2876(3) .32104(8) -.02145(7) .0394(4) Uani d . 1.00 . . N C13 .8198(3) .56004(8) .09756(8) .0432(5) Uani d . 1.00 . . C C14 .8109(3) .51834(8) .14136(8) .0488(5) Uani d . 1.00 . . C C15 .7773(3) .53429(8) .18830(8) .0471(5) Uani d . 1.00 . . C C16 .7762(3) .49815(9) .23542(8) .0436(5) Uani d . 1.00 . . C C17 .7908(3) .52460(8) .28273(8) .0464(5) Uani d . 1.00 . . C C18 .7856(3) .49280(10) .32723(8) .0468(5) Uani d . 1.00 . . C C19 .7660(3) .43550(10) .32726(8) .0529(6) Uani d . 1.00 . . C C20 .7530(3) .40880(9) .28000(10) .0556(6) Uani d . 1.00 . . C C21 .7576(3) .43970(10) .23429(8) .0499(5) Uani d . 1.00 . . C C22 .4985(3) .30082(9) .41634(8) .0418(4) Uani d . 1.00 . . C C23 .4953(3) .26128(8) .37088(8) .0468(5) Uani d . 1.00 . . C C24 .4851(3) .27994(8) .32347(7) .0425(5) Uani d . 1.00 . . C C25 .4830(3) .24642(9) .27551(7) .0391(4) Uani d . 1.00 . . C C26 .5000(3) .27481(8) .22891(8) .0430(5) Uani d . 1.00 . . C C27 .4971(3) .24429(9) .18313(7) .0445(5) Uani d . 1.00 . . C C28 .4789(3) .18680(10) .18207(8) .0515(5) Uani d . 1.00 . . C C29 .4626(4) .15882(9) .22832(9) .0550(6) Uani d . 1.00 . . C C30 .4642(3) .18779(9) .27492(8) .0470(5) Uani d . 1.00 . . C C31 .6597(3) .42152(8) .02746(8) .0480(5) Uani d . 1.00 . . C C32 .5874(3) .37048(8) -.00108(7) .0435(5) Uani d . 1.00 . . C C33 .3837(3) .36166(8) .01305(7) .0421(5) Uani d . 1.00 . . C H11A .895(4) .4610(10) .0390(9) .05732(9) Uiso d . 1.00 . . H H11B .935(4) .4000(10) .0430(10) .06619(10) Uiso d . 1.00 . . H H11C .905(3) .4284(9) -.0068(10) .04702(8) Uiso d . 1.00 . . H H12A .180(4) .3093(9) -.0068(9) .05057(8) Uiso d . 1.00 . . H H12B .355(3) .2940(10) -.0273(9) .05095(9) Uiso d . 1.00 . . H H12C .258(3) .3390(10) -.0544(10) .06132(9) Uiso d . 1.00 . . H H14 .8357 .4787 .1353 .0533 Uiso calc . 1.00 . . H H15 .7497 .5738 .1948 .0495 Uiso calc . 1.00 . . H H17 .8047 .5651 .2843 .0477 Uiso calc . 1.00 . . H H19 .7593 .4132 .3574 .0575 Uiso calc . 1.00 . . H H20 .7427 .3683 .2770 .0572 Uiso calc . 1.00 . . H H21 .7469 .4207 .2017 .0526 Uiso calc . 1.00 . . H H23 .5012 .2215 .3769 .0481 Uiso calc . 1.00 . . H H24 .4796 .3201 .3183 .0433 Uiso calc . 1.00 . . H H26 .5142 .3154 .2285 .0432 Uiso calc . 1.00 . . H H28 .4782 .1656 .1514 .0559 Uiso calc . 1.00 . . H H29 .4453 .1183 .2290 .0584 Uiso calc . 1.00 . . H H30 .4575 .1668 .3068 .0495 Uiso calc . 1.00 . . H H31A .6272 .4179 .0632 .0490 Uiso calc . 1.00 . . H H31B .5994 .4546 .0135 .0490 Uiso calc . 1.00 . . H H32A .6594 .3377 .0087 .0446 Uiso calc . 1.00 . . H H32B .5997 .3761 -.0377 .0446 Uiso calc . 1.00 . . H H33A .3185 .3975 .0105 .0431 Uiso calc . 1.00 . . H H33B .3748 .3483 .0478 .0431 Uiso calc . 1.00 . . 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 .0890(10) .0476(9) .0384(8) .0030(8) -.0096(8) .0022(7) O2 .0720(10) .0485(8) .0477(9) -.0089(8) .0118(8) .0012(7) O3 .128(2) .085(2) .0700(10) .0030(10) -.0150(10) -.0180(10) O4 .141(2) .141(2) .0385(10) .050(2) -.0090(10) .0110(10) O5 .0760(10) .0480(9) .0459(8) -.0122(8) .0064(8) -.0044(7) O6 .0630(10) .0569(9) .0361(7) -.0159(8) -.0031(7) -.0006(7) O7 .114(2) .0720(10) .0530(10) .0160(10) .0030(10) .0116(9) O8 .134(2) .108(2) .0344(9) .0230(10) .0030(10) -.0113(9) N9 .0640(10) .091(2) .0490(10) .0170(10) -.0050(10) -.0020(10) N10 .0610(10) .0760(10) .0395(10) .0180(10) .0018(9) -.0009(10) N11 .0480(10) .0394(10) .0460(10) -.0069(8) .0104(9) .0003(8) N12 .0420(10) .0395(9) .0363(9) .0013(8) .0014(8) .0028(7) C13 .0490(10) .0430(10) .0370(10) -.0086(9) -.0066(9) .0073(8) C14 .0540(10) .0490(10) .0440(10) -.0020(10) -.0002(10) .0075(9) C15 .0520(10) .0460(10) .0440(10) -.0008(10) -.0017(10) .0034(9) C16 .0350(10) .0550(10) .0400(10) -.0008(9) -.0008(8) .0109(9) C17 .0440(10) .0500(10) .0450(10) .0005(9) -.0039(9) .0103(9) C18 .0410(10) .0640(10) .0360(10) .0090(10) -.0003(8) .0076(9) C19 .0490(10) .0610(10) .0480(10) .0080(10) .0050(10) .0230(10) C20 .0510(10) .0450(10) .070(2) .0010(10) .0050(10) .0100(10) C21 .0430(10) .0610(10) .0450(10) .0000(10) .0007(10) .0014(10) C22 .0410(10) .0480(10) .0365(10) -.0082(9) .0010(8) -.0053(8) C23 .0560(10) .0450(10) .0390(10) -.0022(10) .0007(10) -.0028(9) C24 .0460(10) .0430(10) .0390(10) -.0046(9) .0022(9) -.0035(8) C25 .0330(9) .0490(10) .0352(10) .0002(9) .0000(8) -.0060(8) C26 .0410(10) .0470(10) .0400(10) .0041(9) -.0003(9) -.0052(9) C27 .0380(10) .0610(10) .0339(10) .0082(10) .0005(8) -.0050(9) C28 .0510(10) .0610(10) .0430(10) .0050(10) -.0017(10) -.0184(10) C29 .0590(10) .0460(10) .0590(10) -.0040(10) .0020(10) -.0110(10) C30 .0480(10) .0510(10) .0420(10) -.0034(10) .0019(9) -.0019(9) C31 .0460(10) .0450(10) .0520(10) .0001(9) .0060(10) -.0025(9) C32 .0460(10) .0440(10) .0410(10) .0001(9) .0060(9) .0012(8) C33 .0440(10) .0490(10) .0329(10) .0022(9) -.0003(8) -.0001(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C13 . . 1.245(2) yes O2 C13 . . 1.250(3) yes O3 N9 . . 1.205(4) yes O4 N9 . . 1.219(3) yes O5 C22 . . 1.243(3) yes O6 C22 . . 1.259(3) yes O7 N10 . . 1.213(3) yes O8 N10 . . 1.219(3) yes N9 C18 . . 1.481(3) no N10 C27 . . 1.479(3) no N11 C31 . . 1.484(3) yes N11 H11A . . .87(3) no N11 H11B . . .99(3) no N11 H11C . . .84(3) no N12 C33 . . 1.483(3) yes N12 H12A . . .90(2) no N12 H12B . . .83(2) no N12 H12C . . .98(2) no C13 C14 . . 1.508(3) no C14 C15 . . 1.298(3) no C14 H14 . . .97 no C15 C16 . . 1.494(3) no C15 H15 . . .97 no C16 C17 . . 1.383(3) no C16 C21 . . 1.392(3) no C17 C18 . . 1.380(3) no C17 H17 . . .97 no C18 C19 . . 1.367(3) no C19 C20 . . 1.383(3) no C19 H19 . . .95 no C20 C21 . . 1.396(3) no C20 H20 . . .97 no C21 H21 . . .96 no C22 C23 . . 1.508(3) no C23 C24 . . 1.310(3) no C23 H23 . . .96 no C24 C25 . . 1.477(3) no C24 H24 . . .96 no C25 C26 . . 1.390(3) no C25 C30 . . 1.397(3) no C26 C27 . . 1.392(3) no C26 H26 . . .97 no C27 C28 . . 1.369(3) no C28 C29 . . 1.377(3) no C28 H28 . . .94 no C29 C30 . . 1.391(3) no C29 H29 . . .97 no C30 H30 . . .97 no C31 C32 . . 1.510(3) no C31 H31A . . .96 no C31 H31B . . .97 no C32 C33 . . 1.514(3) no C32 H32A . . .97 no C32 H32B . . .96 no C33 H33A . . .97 no C33 H33B . . .96 no _cod_database_code 2011026