#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011586.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_2011586 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1473 _journal_page_last 1475 _publ_section_title ; 2,2'-Bipyridinium diperchlorate ; loop_ _publ_author_name 'Ma, Guibin' 'Ilyukhin, Andrey' 'Glaser, Julius' _chemical_name_common ; 2,2'-bipyridinium diperchlorate ; _chemical_formula_moiety 'C10 H10 N2 2+, 2Cl O4 1-' _chemical_formula_sum 'C10 H10 Cl2 N2 O8' _chemical_formula_iupac 'C10 H10 N2 2+, 2Cl O4 1-' _chemical_formula_weight 357.10 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.6042(8) _cell_length_b 9.0007(11) _cell_length_c 10.8647(16) _cell_angle_alpha 97.974(19) _cell_angle_beta 98.50(2) _cell_angle_gamma 108.63(2) _cell_volume 683.07(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.736 _diffrn_ambient_temperature 293(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 Cl1 .28745(12) .52491(9) .13366(8) .0343(2) Uani d . 1 . . Cl Cl2 .19968(13) 1.04083(11) .37742(9) .0405(3) Uani d . 1 . . Cl O1 .1115(4) .5413(3) .1554(3) .0548(8) Uani d . 1 . . O O2 .4398(4) .6480(4) .2205(3) .0681(9) Uani d . 1 . . O O3 .2914(5) .3757(3) .1544(4) .0764(11) Uani d . 1 . . O O4 .3044(5) .5404(5) .0082(3) .0765(10) Uani d . 1 . . O O5 .0948(5) 1.1438(4) .3636(3) .0742(10) Uani d . 1 . . O O6 .0781(6) .8828(4) .3200(4) .0944(13) Uani d . 1 . . O O7 .2660(5) 1.0497(4) .5089(3) .0631(9) Uani d . 1 . . O O81 .358(3) 1.108(4) .323(3) .097(8) Uani d P .50 . . O O82 .343(4) 1.050(5) .315(3) .144(13) Uani d P .50 . . O N1 .1677(4) .7730(3) .8978(3) .0335(7) Uani d . 1 . . N N2 .2367(4) .7546(4) .5796(3) .0341(7) Uani d . 1 . . N C1 .1674(6) .8641(5) 1.0045(4) .0418(9) Uani d . 1 . . C C2 .2400(5) 1.0272(4) 1.0200(4) .0396(9) Uani d . 1 . . C C3 .3139(5) 1.0913(4) .9226(4) .0402(8) Uani d . 1 . . C C4 .3177(5) .9932(4) .8144(3) .0344(8) Uani d . 1 . . C C5 .2423(4) .8298(4) .8016(3) .0305(7) Uani d . 1 . . C C6 .2424(4) .7133(4) .6948(3) .0275(7) Uani d . 1 . . C C7 .2465(6) .6608(5) .4750(4) .0409(9) Uani d . 1 . . C C8 .2582(5) .5136(4) .4809(3) .0384(8) Uani d . 1 . . C C9 .2616(5) .4648(4) .5960(4) .0393(8) Uani d . 1 . . C C10 .2562(5) .5653(4) .7045(4) .0355(8) Uani d . 1 . . C H1 .117(6) .681(5) .892(4) .061(14) Uiso d . 1 . . H H2 .113(5) .823(4) 1.069(4) .042(10) Uiso d . 1 . . H H3 .234(5) 1.088(5) 1.094(4) .047(11) Uiso d . 1 . . H H4 .383(5) 1.212(4) .938(3) .038(10) Uiso d . 1 . . H H5 .355(5) 1.024(4) .728(3) .031(9) Uiso d . 1 . . H H6 .227(5) .850(5) .572(4) .049(11) Uiso d . 1 . . H H7 .235(5) .707(4) .395(4) .045(11) Uiso d . 1 . . H H8 .287(5) .447(4) .407(3) .030(9) Uiso d . 1 . . H H9 .268(5) .360(5) .592(4) .046(11) Uiso d . 1 . . H H10 .256(5) .542(5) .784(4) .048(11) 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 Cl1 .0427(5) .0304(4) .0315(5) .0126(3) .0110(3) .0083(3) Cl2 .0453(5) .0477(6) .0378(5) .0239(4) .0137(4) .0144(4) O1 .0447(15) .0452(16) .072(2) .0124(13) .0250(14) -.0015(14) O2 .0582(18) .061(2) .062(2) -.0032(15) .0065(15) -.0012(16) O3 .088(2) .0407(17) .113(3) .0299(17) .029(2) .0269(18) O4 .078(2) .131(3) .0409(19) .050(2) .0254(17) .035(2) O5 .076(2) .0569(19) .092(3) .0391(17) -.0090(19) .0115(17) O6 .120(3) .048(2) .101(3) .032(2) -.003(2) -.0105(18) O7 .103(3) .0573(18) .0339(16) .0312(17) .0124(16) .0194(13) O81 .034(5) .201(18) .067(10) .026(7) .035(6) .072(12) O82 .086(13) .29(4) .086(11) .085(18) .053(10) .036(16) N1 .0455(17) .0234(15) .0307(17) .0088(13) .0154(13) .0023(12) N2 .0464(17) .0330(15) .0263(15) .0192(13) .0060(12) .0053(12) C1 .053(2) .042(2) .037(2) .0167(17) .0240(18) .0118(16) C2 .049(2) .039(2) .030(2) .0190(17) .0082(17) -.0029(15) C3 .046(2) .0280(18) .039(2) .0082(16) .0058(16) -.0036(14) C4 .0454(19) .0300(17) .0273(18) .0115(15) .0138(15) .0011(13) C5 .0309(16) .0364(18) .0271(18) .0129(14) .0095(13) .0095(14) C6 .0286(16) .0300(16) .0214(16) .0097(13) .0030(12) .0000(12) C7 .057(2) .046(2) .028(2) .0246(18) .0179(17) .0093(16) C8 .054(2) .0376(19) .029(2) .0240(17) .0094(16) .0035(15) C9 .054(2) .0349(19) .034(2) .0229(17) .0108(16) .0035(15) C10 .0426(19) .040(2) .0282(19) .0188(15) .0091(15) .0090(15) 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 Cl1 O3 . 1.401(3) ? Cl1 O4 . 1.410(3) ? Cl1 O2 . 1.424(3) ? Cl1 O1 . 1.441(3) ? Cl2 O82 . 1.36(3) ? Cl2 O5 . 1.411(3) ? Cl2 O6 . 1.418(4) ? Cl2 O81 . 1.419(17) ? Cl2 O7 . 1.425(3) ? N1 C1 . 1.325(5) ? N1 C5 . 1.347(4) ? N1 H1 . .78(4) ? N2 C7 . 1.345(4) ? N2 C6 . 1.352(4) ? N2 H6 . .90(4) ? C1 C2 . 1.369(5) ? C1 H2 . .92(4) ? C2 C3 . 1.382(5) ? C2 H3 . .92(4) ? C3 C4 . 1.378(5) ? C3 H4 . 1.02(4) ? C4 C5 . 1.376(5) ? C4 H5 . 1.06(3) ? C5 C6 . 1.452(5) ? C6 C10 . 1.386(5) ? C7 C8 . 1.365(5) ? C7 H7 . 1.02(4) ? C8 C9 . 1.381(5) ? C8 H8 . 1.03(4) ? C9 C10 . 1.396(5) ? C9 H9 . .96(4) ? C10 H10 . .92(4) ? _cod_database_code 2011586