#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011027.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_2011027 _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 'C6 H16 N2 2+, 2C9 H6 N1 O4 1-' _chemical_formula_sum 'C24 H28 N4 O8 ' _chemical_formula_iupac 'C6 H16 N2 2+, 2C9 H6 N1 O4 1-' _chemical_formula_weight 500.51 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z -x,y,1/2-z -x,-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,z x,-y,1/2+z _cell_length_a 26.919(4) _cell_length_b 7.572(3) _cell_length_c 11.966(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2439.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.363 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 .10530(6) .0501(4) .2810(2) .0859(8) Uani d . 1.000 . . O O2 .05685(6) .1001(3) .4259(2) .0607(5) Uani d . 1.000 . . O O3 .36440(10) .1033(6) .3552(3) .165(2) Uani d . 1.000 . . O O4 .40302(8) .1785(4) .5033(3) .1210(10) Uani d . 1.000 . . O N5 .36570(10) .1378(4) .4536(3) .0903(9) Uani d . 1.000 . . N N6 .02920(10) .0621(3) .6489(2) .0472(6) Uani d . 1.000 . . N C7 .09833(9) .0852(4) .3803(3) .0540(7) Uani d . 1.000 . . C C8 .13970(10) .1127(5) .4635(3) .0550(10) Uani d P .768(9) . A C C8* .1564(5) .100(2) .4100(10) .05422(5) Uiso d P .232(9) . B C C9 .18670(10) .0853(5) .4349(2) .0530(10) Uani d P .768(9) . A C C9* .1695(5) .118(2) .5084(9) .06496(6) Uiso d P .232(9) . B C C10 .23050(10) .1130(4) .5083(3) .0668(8) Uani d . 1.000 . . C C11 .27500(10) .1120(4) .4557(2) .0724(9) Uani d . 1.000 . . C C12 .31802(9) .1371(4) .5157(3) .0626(8) Uani d . 1.000 . . C C13 .31886(9) .1628(4) .6286(3) .0677(9) Uani d . 1.000 . . C C14 .27310(10) .1626(5) .6848(2) .0773(9) Uani d . 1.000 . . C C15 .22908(9) .1375(4) .6228(3) .0747(9) Uani d . 1.000 . . C C16 .00690(10) .2262(4) .6912(2) .0638(8) Uani d . 1.000 . . C C17 .03225(9) .3881(4) .6521(2) .0620(7) Uani d . 1.000 . . C C18 .00920(10) .5554(4) .6927(3) .0930(10) Uani d . 1.000 . . C H6A .0530(10) .004(5) .694(3) .10270(10) Uiso d . 1.000 . . H H6B .0416(10) .080(4) .580(3) .06420(10) Uiso d . 1.000 . . H H6C .0093(10) -.005(4) .643(2) .04900(10) Uiso d . 1.000 . . H H8 .1319 .1507 .5379 .0655 Uiso calc P .768(9) . A H H8* .1810 .0941 .3517 .0662 Uiso calc P .232(9) . B H H9 .1930 .0438 .3604 .0637 Uiso calc P .768(9) . A H H9* .1481 .1326 .5721 .0773 Uiso calc P .232(9) . B H H11 .2766 .0941 .3763 .0867 Uiso calc . 1.000 . . H H13 .3495 .1801 .6679 .0812 Uiso calc . 1.000 . . H H14 .2718 .1792 .7642 .0928 Uiso calc . 1.000 . . H H15 .1977 .1374 .6605 .0898 Uiso calc . 1.000 . . H H16 -.0251 .2307 .6534 .0760 Uiso calc . 1.000 . . H H17A .0318 .3893 .5719 .0743 Uiso calc . 1.000 . . H H17B .0659 .3838 .6780 .0743 Uiso calc . 1.000 . . H H18A .0338 .6465 .6873 .1115 Uiso calc . 1.000 . . H H18B -.0182 .5823 .6446 .1115 Uiso calc . 1.000 . . 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 .0480(10) .142(2) .0680(10) -.0290(10) .0088(10) -.0180(10) O2 .0530(10) .0750(10) .0550(10) -.0056(10) .0026(8) -.0040(10) O3 .132(3) .237(5) .125(3) -.041(3) .045(2) -.025(3) O4 .0490(10) .162(3) .151(3) .000(2) -.001(2) .049(2) N5 .072(2) .092(2) .107(3) .001(2) .009(2) .019(2) N6 .0470(10) .0510(10) .0440(10) .0000(10) .0050(10) .0000(10) C7 .0430(10) .055(2) .064(2) -.0070(10) -.0140(10) -.0010(10) C8 .036(2) .081(3) .046(2) -.001(2) -.004(2) -.009(2) C9 .038(2) .074(3) .047(2) -.005(2) -.0020(10) -.002(2) C10 .058(2) .060(2) .082(2) -.0080(10) -.024(2) .015(2) C11 .058(2) .083(2) .077(2) -.012(2) -.014(2) .012(2) C12 .0450(10) .062(2) .081(2) -.0030(10) -.0070(10) .015(2) C13 .047(2) .075(2) .081(2) -.0090(10) -.0230(10) .012(2) C14 .068(2) .090(3) .074(2) -.005(2) -.005(2) -.001(2) C15 .0390(10) .071(2) .115(3) -.0050(10) .006(2) .010(2) C16 .082(2) .045(2) .065(2) .0030(10) .020(2) .0040(10) C17 .071(2) .051(2) .065(2) -.0030(10) .0060(10) .0060(10) C18 .122(3) .049(2) .107(3) -.003(2) .024(2) .012(2) 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 C7 . . 1.233(4) yes O2 C7 . . 1.248(3) yes O3 N5 . . 1.207(6) yes O4 N5 . . 1.207(4) yes N5 C12 . . 1.484(4) no N6 C16 . . 1.470(4) yes N6 H6A . . .95(3) no N6 H6B . . .90(3) no N6 H6C . . .74(3) no C7 C8 . . 1.508(4) no C7 C8* . . 1.608(13) no C8 C9 . . 1.329(5) no C8 H8 . . .96 no C8* C9* . . 1.234(16) no C8* H8* . . .97 no C9 C10 . . 1.484(5) no C9 H9 . . .96 no C9* C10 . . 1.642(13) no C9* H9* . . .96 no C10 C11 . . 1.354(4) no C10 C15 . . 1.382(5) no C11 C12 . . 1.376(4) no C11 H11 . . .96 no C12 C13 . . 1.365(5) no C13 C14 . . 1.403(4) no C13 H13 . . .96 no C14 C15 . . 1.412(4) no C14 H14 . . .96 no C15 H15 . . .96 no C16 C16 . 4_556 1.455(5) no C16 C17 . . 1.480(4) no C16 H16 . . .97 no C17 C18 . . 1.492(4) no C17 H17A . . .96 no C17 H17B . . .96 no C18 C18 . 4_556 1.458(7) no C18 H18A . . .96 no C18 H18B . . .96 no