#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012297.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_2012297 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1343 _journal_page_last 1348 _publ_section_title ; Indole- and carbazole-substituted pyridinium iodide salts: a rare case of conformational isomerism in crystals ; loop_ _publ_author_name 'Wang, Zheng' 'Nesterov, Vladimir N.' 'Borbulevych, Oleg Ya.' 'Clark, Ronald D.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _chemical_formula_moiety 'C16 H15 N2 1+, I 1-' _chemical_formula_sum 'C16 H15 I N2' _chemical_formula_iupac 'C16 H15 N2 1+, I 1-' _chemical_formula_weight 362.20 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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' _cell_length_a 7.3189(17) _cell_length_b 20.960(5) _cell_length_c 10.009(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.597(6) _cell_angle_gamma 90.00 _cell_volume 1498.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.605 _diffrn_ambient_temperature 200(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 I1 .02121(6) .126956(18) .17654(4) .0682(2) Uani d . 1 . . I N1 -.0366(6) -.1550(2) .2561(5) .0453(10) Uani d . 1 . . N N2 .6408(6) .0780(2) .9048(5) .0563(12) Uani d . 1 . . N H2N .7110 .0812 .9879 .068 Uiso calc R 1 . . H C1 -.0308(8) -.0942(3) .2200(6) .0511(13) Uani d . 1 . . C H1 -.0946 -.0823 .1304 .061 Uiso calc R 1 . . H C2 .0593(9) -.0488(3) .3021(7) .0607(16) Uani d . 1 . . C H2 .0581 -.0060 .2706 .073 Uiso calc R 1 . . H C3 .1511(8) -.0636(3) .4287(7) .0598(16) Uani d . 1 . . C C4 .1474(8) -.1279(3) .4758(6) .0626(16) Uani d . 1 . . C H4 .2081 -.1398 .5662 .075 Uiso calc R 1 . . H C5 .0517(8) -.1716(3) .3842(6) .0527(14) Uani d . 1 . . C H5 .0476 -.2148 .4120 .063 Uiso calc R 1 . . H C6 .2525(9) -.0113(3) .5145(7) .0728(18) Uani d . 1 . . C H6 .2392 .0305 .4772 .087 Uiso calc R 1 . . H C7 .3556(9) -.0179(4) .6335(7) .0765(19) Uani d . 1 . . C H7 .3679 -.0598 .6709 .092 Uiso calc R 1 . . H C8 .4594(9) .0344(3) .7200(7) .0622(16) Uani d . 1 . . C C9 .5680(9) .0233(3) .8468(6) .0640(16) Uani d . 1 . . C H9 .5893 -.0175 .8884 .077 Uiso calc R 1 . . H C10 .5907(7) .1283(3) .8165(5) .0480(13) Uani d . 1 . . C C11 .6386(8) .1920(3) .8342(6) .0596(16) Uani d . 1 . . C H11 .7138 .2076 .9173 .072 Uiso calc R 1 . . H C12 .5709(9) .2316(3) .7242(8) .0747(19) Uani d . 1 . . C H12 .6027 .2757 .7290 .090 Uiso calc R 1 . . H C13 .4546(8) .2065(4) .6048(7) .076(2) Uani d . 1 . . C H13 .4081 .2347 .5310 .091 Uiso calc R 1 . . H C14 .4056(8) .1442(4) .5897(7) .0694(18) Uani d . 1 . . C H14 .3260 .1296 .5074 .083 Uiso calc R 1 . . H C15 .4724(7) .1020(3) .6952(5) .0588(16) Uani d . 1 . . C C16 -.1381(8) -.2031(3) .1614(6) .0600(16) Uani d . 1 . . C H16A -.1446 -.1894 .0668 .090 Uiso calc R 1 . . H H16B -.2651 -.2079 .1767 .090 Uiso calc R 1 . . H H16C -.0722 -.2440 .1774 .090 Uiso calc R 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 I1 .0955(4) .0540(3) .0505(3) -.0047(2) .0057(2) .0019(2) N1 .039(2) .043(3) .056(3) .000(2) .016(2) -.002(2) N2 .060(3) .065(3) .044(3) -.017(3) .011(2) -.012(2) C1 .049(3) .041(3) .067(3) .009(3) .021(3) .006(3) C2 .067(4) .042(3) .080(5) .006(3) .031(4) .000(3) C3 .059(4) .049(3) .081(4) -.010(3) .036(3) -.023(3) C4 .056(4) .066(4) .057(3) -.001(3) -.008(3) -.003(3) C5 .054(3) .048(3) .057(3) -.001(3) .016(3) -.002(3) C6 .063(4) .082(5) .080(5) .010(4) .030(4) -.004(4) C7 .066(5) .102(5) .068(4) .002(4) .028(4) -.007(4) C8 .051(4) .073(4) .064(4) -.009(3) .016(3) -.022(4) C9 .063(4) .064(4) .068(4) -.005(3) .021(3) -.006(3) C10 .037(3) .063(4) .045(3) -.002(3) .010(2) -.005(3) C11 .046(4) .063(4) .070(4) -.002(3) .010(3) -.006(3) C12 .061(4) .064(4) .099(5) .005(3) .017(4) .003(4) C13 .045(4) .109(6) .074(5) .027(4) .012(3) .034(4) C14 .040(3) .102(6) .067(4) .001(3) .013(3) -.001(4) C15 .034(3) .101(5) .043(3) .007(3) .013(3) .001(3) C16 .057(4) .056(3) .065(4) -.007(3) .010(3) -.007(3) 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 C1 . 1.328(7) no N1 C5 . 1.350(7) no N1 C16 . 1.469(6) no N2 C9 . 1.341(7) no N2 C10 . 1.373(6) no N2 H2N . .8800 no C1 C2 . 1.333(7) no C1 H1 . .9500 no C2 C3 . 1.335(8) no C2 H2 . .9500 no C3 C4 . 1.430(8) no C3 C6 . 1.487(8) no C4 C5 . 1.376(7) no C4 H4 . .9500 no C5 H5 . .9500 no C6 C7 . 1.271(8) no C6 H6 . .9500 no C7 C8 . 1.497(9) no C7 H7 . .9500 no C8 C9 . 1.362(8) no C8 C15 . 1.445(9) no C9 H9 . .9500 no C10 C11 . 1.381(7) no C10 C15 . 1.439(7) no C11 C12 . 1.382(8) no C11 H11 . .9500 no C12 C13 . 1.409(10) no C12 H12 . .9500 no C13 C14 . 1.354(9) no C13 H13 . .9500 no C14 C15 . 1.382(9) no C14 H14 . .9500 no C16 H16A . .9800 no C16 H16B . .9800 no C16 H16C . .9800 no