#------------------------------------------------------------------------------ #$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200032.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_2200032 loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 7,8,9,10-Tetrahydro-11H-pyrido[2,3-a]carbazol-1-ium chloride ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o43 _journal_page_last o44 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C15 H15 N2 1+, Cl 1-' _chemical_formula_moiety 'C15 H15 N2 1+, Cl 1-' _chemical_formula_sum 'C15 H15 Cl N2' _chemical_formula_weight 258.74 _chemical_melting_point 430.5(5) _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 113.9330(17) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.9111(6) _cell_length_b 5.0374(2) _cell_length_c 17.1233(9) _cell_measurement_temperature 150(2) _cell_volume 1254.44(10) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.370 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '430 - 431 K' was changed to '430.5(5)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2200032 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 Cl1 -.11456(4) .61271(10) .32677(3) .02965(19) Uani d . 1 . . Cl N1 -.12479(12) .5409(3) .14700(12) .0230(4) Uani d . 1 . . N H1 -.1221(17) .575(4) .2063(16) .051(7) Uiso d . 1 . . H C2 -.07204(15) .6910(4) .12120(15) .0276(5) Uani d . 1 . . C H2 -.0335 .8219 .1586 .034 Uiso calc R 1 . . H C3 -.07244(15) .6598(4) .04124(15) .0297(6) Uani d . 1 . . C H3 -.0349 .7688 .0232 .037 Uiso calc R 1 . . H C4 -.12810(15) .4680(4) -.01228(14) .0283(5) Uani d . 1 . . C H4 -.1281 .4433 -.0673 .035 Uiso calc R 1 . . H C4A -.18470(14) .3088(4) .01334(13) .0232(5) Uani d . 1 . . C C5 -.24482(15) .1120(4) -.04083(13) .0264(5) Uani d . 1 . . C H5 -.2455 .0819 -.0958 .033 Uiso calc R 1 . . H C6 -.30104(15) -.0328(4) -.01534(14) .0268(5) Uani d . 1 . . C H6 -.3411 -.1616 -.0525 .034 Uiso calc R 1 . . H C6A -.29979(14) .0088(4) .06704(13) .0204(5) Uani d . 1 . . C C6B -.34895(14) -.1054(4) .11187(13) .0215(5) Uani d . 1 . . C C7 -.42485(15) -.3084(4) .08287(14) .0261(5) Uani d . 1 . . C H71 -.3991 -.4860 .0810 .033 Uiso calc R 1 . . H H72 -.4701 -.2640 .0246 .033 Uiso calc R 1 . . H C8 -.47227(16) -.3127(4) .14443(15) .0334(6) Uani d . 1 . . C H81 -.5110 -.4737 .1337 .042 Uiso calc R 1 . . H H82 -.5130 -.1559 .1336 .042 Uiso calc R 1 . . H C9 -.40327(15) -.3108(4) .23758(14) .0297(6) Uani d . 1 . . C H91 -.3618 -.4657 .2480 .037 Uiso calc R 1 . . H H92 -.4368 -.3284 .2750 .037 Uiso calc R 1 . . H C10 -.34565(16) -.0564(4) .26098(14) .0257(5) Uani d . 1 . . C H101 -.3826 .0915 .2687 .032 Uiso calc R 1 . . H H102 -.2911 -.0820 .3153 .032 Uiso calc R 1 . . H C10A -.31589(14) .0086(4) .19137(13) .0211(5) Uani d . 1 . . C N11 -.24950(12) .1908(3) .19764(12) .0216(4) Uani d . 1 . . N H11 -.2208(14) .277(4) .2418(13) .025(6) Uiso d . 1 . . H C11A -.23865(14) .1947(4) .12257(13) .0197(5) Uani d . 1 . . C C11B -.18204(14) .3499(4) .09616(13) .0207(5) Uani d . 1 . . C 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 .0291(4) .0308(3) .0287(3) -.0001(2) .0114(3) -.0069(2) N1 .0216(11) .0222(9) .0261(11) -.0009(7) .0104(9) .0004(7) C2 .0225(13) .0236(11) .0384(15) .0003(9) .0141(12) .0059(9) C3 .0246(14) .0323(13) .0364(15) .0014(10) .0168(12) .0101(10) C4 .0282(14) .0343(13) .0254(13) .0107(10) .0140(11) .0096(10) C4A .0215(13) .0263(12) .0235(13) .0069(9) .0107(11) .0051(9) C5 .0264(14) .0317(12) .0202(13) .0052(10) .0084(11) -.0006(9) C6 .0265(14) .0275(12) .0238(13) .0013(9) .0075(11) -.0026(9) C6A .0174(12) .0185(10) .0223(13) .0028(8) .0048(10) -.0005(8) C6B .0195(12) .0175(10) .0267(13) .0006(8) .0087(10) -.0001(9) C7 .0206(13) .0251(12) .0308(14) -.0031(9) .0085(11) -.0024(9) C8 .0259(14) .0297(13) .0458(16) -.0062(10) .0157(13) -.0027(10) C9 .0320(15) .0246(12) .0384(16) -.0039(9) .0204(12) .0009(9) C10 .0278(14) .0236(12) .0295(13) -.0016(9) .0155(11) -.0011(9) C10A .0209(12) .0188(10) .0252(13) .0012(8) .0110(10) .0026(9) N11 .0211(11) .0220(10) .0218(11) -.0054(8) .0090(9) -.0040(8) C11A .0208(12) .0191(11) .0194(12) .0021(8) .0083(10) -.0006(8) C11B .0177(12) .0185(11) .0245(13) .0041(8) .0072(10) .0025(8) 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 . 1.331(3) ? N1 C11B . 1.367(2) ? N1 H1 . 1.01(2) ? C2 C3 . 1.376(3) ? C2 H2 . .950 ? C3 C4 . 1.378(3) ? C3 H3 . .950 ? C4 C4A . 1.403(3) ? C4 H4 . .950 ? C4A C11B . 1.417(3) ? C4A C5 . 1.428(3) ? C5 C6 . 1.356(3) ? C5 H5 . .950 ? C6 C6A . 1.418(3) ? C6 H6 . .950 ? C6A C11A . 1.406(3) ? C6A C6B . 1.421(3) ? C6B C10A . 1.371(3) ? C6B C7 . 1.505(3) ? C7 C8 . 1.525(3) ? C7 H71 . .990 ? C7 H72 . .990 ? C8 C9 . 1.526(3) ? C8 H81 . .990 ? C8 H82 . .990 ? C9 C10 . 1.532(3) ? C9 H91 . .990 ? C9 H92 . .990 ? C10 C10A . 1.487(3) ? C10 H101 . .990 ? C10 H102 . .990 ? C10A N11 . 1.370(3) ? N11 C11A . 1.365(3) ? N11 H11 . .83(2) ? C11A C11B . 1.399(3) ?