#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202137.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_2202137 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o792 _journal_page_last o793 _publ_section_title ; 4,4'-Trimethylenedipyridinium dinitrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Lee, Ting Wai' 'Lau, Jasmine Po Kwan' 'Szeto, Lap' _chemical_formula_moiety 'C13 H16 N2 2+, 2N O3 1-' _chemical_formula_sum 'C13 H16 N4 O6' _chemical_formula_iupac 'C13 H16 N2 2+, 2N O3 1-' _chemical_formula_weight 324.29 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 7.894(6) _cell_length_b 21.037(4) _cell_length_c 9.879(6) _cell_angle_alpha 90 _cell_angle_beta 112.39(4) _cell_angle_gamma 90 _cell_volume 1516.9(16) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.420 _diffrn_ambient_temperature 298(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 0.0584(3) 0.23670(10) 0.2522(2) 0.0820(8) Uij ? ? O2 0.1876(3) 0.32731(10) 0.3132(2) 0.0650(7) Uij ? ? O3 -0.0203(4) 0.31390(10) 0.0994(2) 0.0972(9) Uij ? ? O4 0.3617(3) 0.44510(9) 0.6683(2) 0.0624(6) Uij ? ? O5 0.3474(3) 0.42756(9) 0.8784(2) 0.0640(6) Uij ? ? O6 0.2798(3) 0.51917(9) 0.7807(2) 0.0713(7) Uij ? ? N1 0.3728(3) 0.23840(10) 0.0646(2) 0.0482(7) Uij ? ? N2 0.7550(3) 0.50160(10) 0.9219(2) 0.0488(7) Uij ? ? N3 0.0738(3) 0.29200(10) 0.2194(2) 0.0535(7) Uij ? ? N4 0.3295(3) 0.46420(10) 0.7737(2) 0.0427(6) Uij ? ? C1 0.4697(4) 0.20830(10) 0.1885(3) 0.0515(9) Uij ? ? C2 0.6089(4) 0.23950(10) 0.2959(3) 0.0465(8) Uij ? ? C3 0.6504(3) 0.30200(10) 0.2756(3) 0.0386(7) Uij ? ? C4 0.5421(4) 0.33130(10) 0.1455(3) 0.0438(7) Uij ? ? C5 0.4043(4) 0.29890(10) 0.0415(3) 0.0470(8) Uij ? ? C6 0.8050(3) 0.33700(10) 0.3886(3) 0.0460(8) Uij ? ? C7 0.7436(3) 0.37430(10) 0.4947(3) 0.0459(8) Uij ? ? C8 0.9007(4) 0.41450(10) 0.5961(3) 0.0471(8) Uij ? ? C9 0.8523(3) 0.44650(10) 0.7120(2) 0.0401(7) Uij ? ? C10 0.8631(4) 0.41300(10) 0.8365(3) 0.0473(8) Uij ? ? C11 0.8126(4) 0.44170(10) 0.9397(3) 0.0487(8) Uij ? ? C12 0.7459(4) 0.53590(10) 0.8056(3) 0.0523(8) Uij ? ? C13 0.7927(4) 0.50880(10) 0.6991(3) 0.0495(8) Uij ? ? H1 0.4425 0.1654 0.2023 0.0618 Uij ? ? H1n 0.2860 0.2179 -0.0035 0.0578 Uij ? ? H2 0.6773 0.2182 0.3849 0.0557 Uij ? ? H2n 0.7223 0.5191 0.9881 0.0586 Uij ? ? H4 0.5643 0.3744 0.1289 0.0526 Uij ? ? H5 0.3309 0.3193 -0.0473 0.0564 Uij ? ? H6a 0.8958 0.3072 0.4428 0.0552 Uij ? ? H6b 0.8558 0.3659 0.3404 0.0552 Uij ? ? H7a 0.6442 0.4012 0.4407 0.0551 Uij ? ? H7b 0.7055 0.3453 0.5514 0.0551 Uij ? ? H8a 1.0041 0.3880 0.6418 0.0565 Uij ? ? H8b 0.9300 0.4461 0.5398 0.0565 Uij ? ? H10 0.9053 0.3703 0.8497 0.0568 Uij ? ? H11 0.8187 0.4187 1.0243 0.0585 Uij ? ? H12 0.7070 0.5789 0.7970 0.0627 Uij ? ? H13 0.7843 0.5330 0.6155 0.0594 Uij ? ? 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 0.098(2) 0.0560(10) 0.073(2) -0.0060(10) 0.0110(10) 0.0090(10) O2 0.0640(10) 0.0600(10) 0.0590(10) -0.0040(10) 0.0110(10) 0.0090(10) O3 0.119(2) 0.100(2) 0.0450(10) 0.025(2) 0.0000(10) 0.0210(10) O4 0.0790(10) 0.0680(10) 0.0470(10) 0.0050(10) 0.0320(10) -0.0054(10) O5 0.091(2) 0.0550(10) 0.0460(10) 0.0070(10) 0.0280(10) 0.0161(10) O6 0.109(2) 0.0390(10) 0.0760(10) 0.0130(10) 0.0470(10) 0.0026(10) N1 0.0490(10) 0.0490(10) 0.0430(10) -0.0090(10) 0.0130(10) -0.0110(10) N2 0.0510(10) 0.056(2) 0.0410(10) -0.0050(10) 0.0190(10) -0.0100(10) N3 0.058(2) 0.059(2) 0.0440(10) 0.0130(10) 0.0190(10) 0.0070(10) N4 0.0430(10) 0.0430(10) 0.0380(10) -0.0040(10) 0.0120(10) 0.0000(10) C1 0.064(2) 0.0380(10) 0.055(2) -0.0030(10) 0.025(2) 0.0000(10) C2 0.057(2) 0.043(2) 0.0400(10) 0.0030(10) 0.0180(10) 0.0060(10) C3 0.0420(10) 0.0420(10) 0.0350(10) 0.0020(10) 0.0180(10) -0.0070(10) C4 0.054(2) 0.0370(10) 0.0400(10) -0.0020(10) 0.0170(10) 0.0000(10) C5 0.055(2) 0.048(2) 0.0360(10) -0.0010(10) 0.0140(10) 0.0000(10) C6 0.045(2) 0.053(2) 0.0400(10) 0.0000(10) 0.0150(10) -0.0080(10) C7 0.043(2) 0.057(2) 0.0370(10) -0.0060(10) 0.0150(10) -0.0100(10) C8 0.050(2) 0.052(2) 0.0410(10) -0.0080(10) 0.0190(10) -0.0090(10) C9 0.0380(10) 0.0450(10) 0.0340(10) -0.0080(10) 0.0100(10) -0.0070(10) C10 0.054(2) 0.0430(10) 0.0430(10) -0.0020(10) 0.0160(10) -0.0020(10) C11 0.054(2) 0.053(2) 0.0360(10) -0.0090(10) 0.0140(10) 0.0030(10) C12 0.061(2) 0.044(2) 0.052(2) 0.0020(10) 0.0220(10) 0.0000(10) C13 0.060(2) 0.051(2) 0.0390(10) 0.0000(10) 0.0200(10) 0.0040(10) 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 N3 ? ? 1.226(3) no O2 N3 ? ? 1.258(3) no O3 N3 ? ? 1.223(3) no O4 N4 ? ? 1.229(2) no O5 N4 ? ? 1.254(2) no O6 N4 ? ? 1.232(3) no N1 C1 ? ? 1.330(3) no N1 C5 ? ? 1.333(3) no N1 H1n ? ? 0.870 no N2 C11 ? ? 1.329(3) no N2 C12 ? ? 1.334(3) no N2 H2n ? ? 0.870 no C1 C2 ? ? 1.370(4) no C1 H1 ? ? 0.950 no C2 C3 ? ? 1.388(3) no C2 H2 ? ? 0.950 no C3 C4 ? ? 1.388(3) no C3 C6 ? ? 1.497(3) no C4 C5 ? ? 1.361(4) no C4 H4 ? ? 0.950 no C5 H5 ? ? 0.950 no C6 C7 ? ? 1.527(3) no C6 H6a ? ? 0.950 no C6 H6b ? ? 0.950 no C7 C8 ? ? 1.520(3) no C7 H7a ? ? 0.950 no C7 H7b ? ? 0.950 no C8 C9 ? ? 1.498(3) no C8 H8a ? ? 0.950 no C8 H8b ? ? 0.950 no C9 C10 ? ? 1.392(3) no C9 C13 ? ? 1.382(3) no C10 C11 ? ? 1.369(3) no C10 H10 ? ? 0.950 no C11 H11 ? ? 0.950 no C12 C13 ? ? 1.365(4) no C12 H12 ? ? 0.950 no C13 H13 ? ? 0.950 no _cod_database_code 2202137