#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012296.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_2012296 loop_ _publ_author_name 'Wang, Zheng' 'Nesterov, Vladimir N.' 'Borbulevych, Oleg Ya.' 'Clark, Ronald D.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Indole- and carbazole-substituted pyridinium iodide salts: a rare case of conformational isomerism in crystals ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1343 _journal_page_last 1348 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C16 H15 N2 1+, I 1-' _chemical_formula_moiety 'C16 H15 N2 1+, I 1-' _chemical_formula_sum 'C16 H15 I N2' _chemical_formula_weight 362.20 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.71(3) _cell_angle_beta 73.12(3) _cell_angle_gamma 75.25(3) _cell_formula_units_Z 2 _cell_length_a 8.097(3) _cell_length_b 9.223(4) _cell_length_c 10.906(4) _cell_measurement_temperature 293(2) _cell_volume 742.8(5) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.619 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 2012296 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 .23207(5) .38767(4) .73216(3) .0639(2) Uani d . 1 . . I N1 .3374(5) .4479(5) 1.2612(4) .0486(9) Uani d . 1 . . N N2 1.0015(6) -.2343(5) .7883(5) .0581(11) Uani d . 1 . . N H2N 1.0852 -.3127 .7775 .070 Uiso calc R 1 . . H C1 .2832(7) .4668(6) 1.1519(5) .0511(11) Uani d . 1 . . C H1 .1880 .5440 1.1376 .061 Uiso calc R 1 . . H C2 .3668(7) .3734(6) 1.0618(4) .0488(11) Uani d . 1 . . C H2 .3262 .3873 .9876 .059 Uiso calc R 1 . . H C3 .5079(7) .2609(6) 1.0783(5) .0496(11) Uani d . 1 . . C C4 .5595(7) .2399(6) 1.1952(6) .0574(12) Uani d . 1 . . C H4 .6522 .1615 1.2126 .069 Uiso calc R 1 . . H C5 .4721(8) .3359(6) 1.2829(5) .0568(12) Uani d . 1 . . C H5 .5076 .3227 1.3592 .068 Uiso calc R 1 . . H C6 .5943(7) .1685(6) .9758(5) .0525(11) Uani d . 1 . . C H6 .5539 .1970 .9004 .063 Uiso calc R 1 . . H C7 .7266(7) .0463(6) .9805(6) .0571(12) Uani d . 1 . . C H7 .7672 .0180 1.0558 .069 Uiso calc R 1 . . H C8 .8110(7) -.0443(6) .8802(5) .0514(11) Uani d . 1 . . C C9 .9432(7) -.1677(7) .8963(6) .0618(13) Uani d . 1 . . C H9 .9868 -.2012 .9702 .074 Uiso calc R 1 . . H C10 .9068(6) -.1576(6) .6995(5) .0498(11) Uani d . 1 . . C C11 .9193(8) -.1870(7) .5775(6) .0640(14) Uani d . 1 . . C H11 1.0033 -.2670 .5439 .077 Uiso calc R 1 . . H C12 .8042(10) -.0947(7) .5085(6) .0725(17) Uani d . 1 . . C H12 .8076 -.1131 .4274 .087 Uiso calc R 1 . . H C13 .6794(9) .0292(7) .5600(6) .0686(15) Uani d . 1 . . C H13 .6030 .0920 .5114 .082 Uiso calc R 1 . . H C14 .6701(7) .0572(6) .6789(6) .0564(12) Uani d . 1 . . C H14 .5864 .1377 .7119 .068 Uiso calc R 1 . . H C15 .7849(6) -.0338(5) .7512(5) .0460(10) Uani d . 1 . . C C16 .2450(9) .5521(7) 1.3553(6) .0652(15) Uani d . 1 . . C H16A .2265 .4949 1.4419 .098 Uiso calc R 1 . . H H16B .1333 .6041 1.3378 .098 Uiso calc R 1 . . H H16C .3150 .6251 1.3474 .098 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 .0626(3) .0667(3) .0612(3) .01635(17) -.02661(18) -.02688(18) N1 .051(2) .056(2) .0409(19) -.0044(18) -.0068(17) -.0244(17) N2 .043(2) .050(2) .081(3) .0041(17) -.011(2) -.028(2) C1 .055(3) .055(3) .041(2) -.007(2) -.009(2) -.014(2) C2 .056(3) .057(3) .037(2) -.013(2) -.007(2) -.019(2) C3 .052(3) .051(3) .051(2) -.019(2) -.004(2) -.020(2) C4 .055(3) .053(3) .067(3) -.009(2) -.019(2) -.014(2) C5 .068(3) .058(3) .053(3) -.012(2) -.024(2) -.014(2) C6 .053(3) .054(3) .053(3) -.004(2) -.015(2) -.020(2) C7 .055(3) .062(3) .061(3) -.008(2) -.014(2) -.027(2) C8 .051(3) .045(2) .064(3) -.012(2) -.009(2) -.025(2) C9 .049(3) .074(4) .067(3) .000(2) -.020(2) -.027(3) C10 .043(2) .046(2) .062(3) -.003(2) -.005(2) -.028(2) C11 .066(3) .064(3) .059(3) -.015(3) .005(3) -.030(3) C12 .104(5) .065(4) .055(3) -.028(4) -.016(3) -.016(3) C13 .087(4) .055(3) .066(3) -.012(3) -.028(3) -.007(3) C14 .059(3) .042(2) .067(3) -.003(2) -.015(3) -.014(2) C15 .041(2) .038(2) .060(3) -.0065(18) -.005(2) -.020(2) C16 .075(4) .070(3) .053(3) -.007(3) -.004(3) -.037(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 . 1.347(6) no N1 C5 . 1.332(7) no N1 C16 . 1.476(6) no N2 C9 . 1.360(7) no N2 C10 . 1.366(7) no N2 H2N . .8600 no C1 C2 . 1.368(7) no C1 H1 . .9300 no C2 C3 . 1.358(8) no C2 H2 . .9300 no C3 C4 . 1.411(8) no C3 C6 . 1.465(6) no C4 C5 . 1.370(8) no C4 H4 . .9300 no C5 H5 . .9300 no C6 C7 . 1.346(8) no C6 H6 . .9300 no C7 C8 . 1.435(7) no C7 H7 . .9300 no C8 C9 . 1.367(8) no C8 C15 . 1.460(7) no C9 H9 . .9300 no C10 C11 . 1.388(8) no C10 C15 . 1.412(6) no C11 C12 . 1.367(10) no C11 H11 . .9300 no C12 C13 . 1.421(10) no C12 H12 . .9300 no C13 C14 . 1.358(8) no C13 H13 . .9300 no C14 C15 . 1.383(7) no C14 H14 . .9300 no C16 H16A . .9600 no C16 H16B . .9600 no C16 H16C . .9600 no