#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200253.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_2200253 loop_ _publ_author_name 'He Liu' 'Miao Du' 'Ya-Mei Guo' 'Xian-He Bu' _publ_section_title ; 2,3-Bis(2-pyridinio)-5,8-dimethoxyquinoxaline dinitrate ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o372 _journal_page_last o374 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C20 H18 N4 O2 2+, 2N O3 1-' _chemical_formula_moiety 'C20 H18 N4 O2 2+, 2N O3 1-' _chemical_formula_sum 'C20 H18 N6 O8' _chemical_formula_weight 470.40 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 104.344(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.1380(13) _cell_length_b 7.2682(6) _cell_length_c 18.0257(15) _cell_measurement_temperature 298(2) _cell_volume 2048.4(3) _exptl_crystal_density_diffrn 1.525 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200253 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 N1 .40571(10) .6735(2) 1.05675(9) .0341(4) Uani d . 1 . . N N2 .34234(10) .7641(2) .90253(9) .0341(4) Uani d . 1 . . N N3 .14904(10) .8475(2) .94308(9) .0382(4) Uani d . 1 . . N H3A .1714 .8905 .9880 .046 Uiso calc R 1 . . H N4 .20014(10) .5057(2) 1.05107(9) .0388(4) Uani d . 1 . . N H4B .1867 .4736 1.0037 .047 Uiso calc R 1 . . H O1 .57194(9) .7010(2) 1.12419(8) .0511(4) Uani d . 1 . . O O2 .45021(9) .8501(2) .81438(8) .0480(4) Uani d . 1 . . O C2 .32338(12) .6700(3) 1.02416(11) .0314(5) Uani d . 1 . . C C3 .29038(12) .7244(3) .94658(11) .0319(5) Uani d . 1 . . C C4 .42792(12) .7621(3) .93427(11) .0333(5) Uani d . 1 . . C C5 .48624(13) .8119(3) .88965(12) .0376(5) Uani d . 1 . . C C6 .57093(13) .8219(3) .92497(13) .0419(5) Uani d . 1 . . C H6A .6094 .8540 .8963 .050 Uiso calc R 1 . . H C7 .60206(14) .7849(3) 1.00354(13) .0415(5) Uani d . 1 . . C H7A .6605 .7940 1.0256 .050 Uiso calc R 1 . . H C8 .54861(13) .7362(3) 1.04808(12) .0372(5) Uani d . 1 . . C C9 .45968(12) .7223(3) 1.01330(11) .0336(5) Uani d . 1 . . C C10 .50296(15) .9484(4) .77466(13) .0620(7) Uani d . 1 . . C H10A .4719 .9683 .7225 .093 Uiso calc R 1 . . H H10B .5535 .8779 .7756 .093 Uiso calc R 1 . . H H10C .5189 1.0648 .7992 .093 Uiso calc R 1 . . H C11 .65922(14) .7295(4) 1.16291(14) .0606(7) Uani d . 1 . . C H11A .6675 .6999 1.2162 .091 Uiso calc R 1 . . H H11B .6741 .8560 1.1579 .091 Uiso calc R 1 . . H H11C .6949 .6519 1.1408 .091 Uiso calc R 1 . . H C12 .19879(12) .7488(3) .90748(11) .0331(5) Uani d . 1 . . C C13 .16333(13) .6831(3) .83523(12) .0387(5) Uani d . 1 . . C H13A .1963 .6156 .8094 .046 Uiso calc R 1 . . H C14 .07809(14) .7180(3) .80111(13) .0458(6) Uani d . 1 . . C H14A .0538 .6747 .7520 .055 Uiso calc R 1 . . H C15 .02945(14) .8159(3) .83947(13) .0471(6) Uani d . 1 . . C H15A -.0281 .8379 .8171 .057 Uiso calc R 1 . . H C16 .06666(13) .8808(3) .91116(13) .0452(6) Uani d . 1 . . C H16A .0344 .9483 .9377 .054 Uiso calc R 1 . . H C17 .29371(13) .6529(3) 1.15385(11) .0400(5) Uani d . 1 . . C H17A .3425 .7228 1.1733 .048 Uiso calc R 1 . . H C18 .27060(12) .6083(3) 1.07707(11) .0333(5) Uani d . 1 . . C C19 .15032(14) .4520(3) 1.09596(13) .0502(6) Uani d . 1 . . C H19A .1012 .3839 1.0754 .060 Uiso calc R 1 . . H C20 .17103(16) .4962(4) 1.17200(14) .0552(7) Uani d . 1 . . C H20A .1358 .4607 1.2032 .066 Uiso calc R 1 . . H C21 .24455(15) .5939(3) 1.20173(13) .0482(6) Uani d . 1 . . C H21A .2611 .6200 1.2538 .058 Uiso calc R 1 . . H O3 .18556(10) .3121(2) .92612(9) .0576(5) Uani d . 1 . . O O4 .05221(13) .3601(3) .90596(16) .1056(8) Uani d . 1 . . O O5 .10246(15) .2249(3) .82050(12) .1011(8) Uani d . 1 . . O O6 .21296(16) .0560(3) .18721(11) .1036(8) Uani d . 1 . . O O7 .23531(11) .0266(3) .07477(11) .0673(5) Uani d . 1 . . O O8 .11559(12) -.0417(4) .09471(13) .0958(8) Uani d . 1 . . O N5 .11136(15) .2981(3) .88328(13) .0589(6) Uani d . 1 . . N N6 .18783(14) .0156(3) .12064(12) .0516(5) Uani d . 1 . . N 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 N1 .0274(9) .0386(10) .0354(9) -.0006(8) .0062(8) -.0035(8) N2 .0309(10) .0378(10) .0333(9) -.0014(8) .0073(8) -.0013(8) N3 .0333(10) .0463(11) .0332(9) -.0001(8) .0046(8) -.0015(8) N4 .0374(10) .0464(11) .0329(9) -.0073(9) .0092(8) .0011(8) O1 .0294(8) .0810(12) .0377(9) -.0023(8) -.0013(7) .0024(8) O2 .0407(9) .0675(11) .0374(8) -.0109(8) .0126(7) .0034(8) C2 .0294(11) .0354(12) .0287(10) .0001(9) .0059(9) -.0028(9) C3 .0293(11) .0360(12) .0307(11) -.0025(9) .0080(9) -.0023(9) C4 .0298(12) .0334(11) .0370(12) -.0003(9) .0092(9) -.0049(9) C5 .0355(12) .0414(13) .0378(12) -.0012(10) .0125(10) -.0026(10) C6 .0336(12) .0475(14) .0484(13) -.0038(10) .0172(10) -.0065(11) C7 .0284(11) .0424(13) .0538(14) -.0011(10) .0102(10) -.0072(11) C8 .0304(11) .0408(12) .0373(12) .0017(9) .0025(10) -.0061(10) C9 .0303(11) .0329(11) .0381(12) .0007(9) .0093(9) -.0062(9) C10 .0596(16) .084(2) .0489(15) -.0214(15) .0247(12) .0022(14) C11 .0324(13) .094(2) .0495(15) .0041(13) -.0017(11) -.0032(14) C12 .0302(11) .0377(11) .0318(11) -.0024(9) .0082(9) .0032(9) C13 .0365(12) .0433(12) .0350(12) -.0008(10) .0065(10) .0010(10) C14 .0419(13) .0505(14) .0392(13) -.0052(11) -.0012(11) .0023(11) C15 .0300(12) .0531(15) .0532(15) -.0001(11) .0008(11) .0091(12) C16 .0303(12) .0520(14) .0526(14) .0060(11) .0091(11) .0047(12) C17 .0387(12) .0437(13) .0356(12) .0010(10) .0054(10) -.0006(10) C18 .0297(11) .0367(12) .0326(11) .0019(9) .0061(9) .0016(9) C19 .0480(14) .0522(15) .0543(15) -.0114(12) .0202(12) .0033(12) C20 .0674(17) .0565(16) .0528(15) -.0054(14) .0357(13) .0046(13) C21 .0594(15) .0511(14) .0379(13) .0073(13) .0191(12) .0057(11) O3 .0447(10) .0757(12) .0440(9) .0042(9) -.0050(8) -.0106(8) O4 .0436(12) .115(2) .157(2) -.0016(13) .0230(14) .0125(17) O5 .133(2) .1011(18) .0487(12) -.0421(14) -.0172(12) -.0112(11) O6 .173(2) .0816(16) .0438(12) -.0015(15) .0028(13) -.0161(11) O7 .0625(12) .0721(13) .0735(13) -.0099(10) .0283(10) -.0007(10) O8 .0469(12) .131(2) .1087(17) -.0034(13) .0181(12) -.0244(15) N5 .0544(14) .0546(14) .0586(14) -.0148(11) -.0034(13) .0114(11) N6 .0578(14) .0458(12) .0494(13) .0084(10) .0099(11) -.0019(10) 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 N1 C2 . 1.313(2) yes N1 C9 . 1.355(2) yes N2 C3 . 1.322(2) yes N2 C4 . 1.358(2) yes N3 C12 . 1.351(3) yes N3 C16 . 1.333(2) yes N4 C18 . 1.343(2) yes N4 C19 . 1.333(3) yes O1 C8 . 1.354(2) no O1 C11 . 1.424(2) yes O2 C5 . 1.366(2) no O2 C10 . 1.432(3) yes C2 C3 . 1.423(3) no C2 C18 . 1.496(3) no C3 C12 . 1.482(3) no C4 C9 . 1.419(3) no C4 C5 . 1.428(3) no C5 C6 . 1.359(3) no C6 C7 . 1.406(3) no C7 C8 . 1.363(3) no C8 C9 . 1.420(3) no C12 C13 . 1.372(3) no C13 C14 . 1.384(3) no C14 C15 . 1.367(3) no C15 C16 . 1.367(3) no C17 C21 . 1.377(3) no C17 C18 . 1.380(3) no C19 C20 . 1.366(3) no C20 C21 . 1.372(3) no O3 N5 . 1.258(2) no O4 N5 . 1.214(3) no O5 N5 . 1.227(3) no O6 N6 . 1.204(2) no O7 N6 . 1.261(2) no O8 N6 . 1.217(3) no