#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012872.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_2012872 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o460 _journal_page_last o462 _publ_section_title ; 9-(Trichloroacetylimino)acridine monohydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Joanna Meszko' 'Karol Krzymi\'nski' 'Antoni Konitz' 'Jerzy B\/la\.zejowski' _chemical_formula_moiety 'C15 H9 Cl3 N2 O, H2 O' _chemical_formula_sum 'C15 H11 Cl3 N2 O2' _chemical_formula_iupac 'C15 H9 Cl3 N2 O, H2 O' _chemical_formula_weight 357.61 _symmetry_cell_setting monoclinic 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 11.780(2) _cell_length_b 6.9060(10) _cell_length_c 18.823(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.88(3) _cell_angle_gamma 90.00 _cell_volume 1486.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.598 _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 C1 0.9963(4) 0.1134(8) 0.6936(3) 0.0410(11) Uani d . 1 . . C H1 0.9334 0.0935 0.7172 0.049 Uiso d R 1 . . H C2 1.1099(4) 0.0919(8) 0.7328(3) 0.0485(12) Uani d . 1 . . C H2 1.1260 0.0590 0.7838 0.058 Uiso d R 1 . . H C3 1.2007(4) 0.1141(8) 0.6974(3) 0.0494(13) Uani d . 1 . . C H3 1.2801 0.0965 0.7246 0.059 Uiso d R 1 . . H C4 1.1797(4) 0.1600(7) 0.6257(3) 0.0400(11) Uani d . 1 . . C H4 1.2443 0.1789 0.6035 0.048 Uiso d R 1 . . H C5 0.9163(4) 0.3258(6) 0.3984(2) 0.0387(11) Uani d . 1 . . C H5 0.9834 0.3394 0.3782 0.046 Uiso d R 1 . . H C6 0.8092(4) 0.3625(7) 0.3570(3) 0.0442(11) Uani d . 1 . . C H6 0.7997 0.3978 0.3066 0.053 Uiso d R 1 . . H C7 0.7109(4) 0.3480(8) 0.3867(3) 0.0465(12) Uani d . 1 . . C H7 0.6342 0.3732 0.3566 0.056 Uiso d R 1 . . H C8 0.7234(4) 0.2924(7) 0.4580(2) 0.0377(10) Uani d . 1 . . C H8 0.6562 0.2837 0.4784 0.045 Uiso d R 1 . . H C9 0.8536(3) 0.1992(6) 0.5775(2) 0.0279(8) Uani d . 1 . . C N10 1.0425(3) 0.2382(5) 0.5132(2) 0.0330(8) Uani d . 1 . . N C11 0.9703(3) 0.1664(6) 0.6190(2) 0.0316(9) Uani d . 1 . . C C12 1.0642(3) 0.1883(6) 0.5847(2) 0.0329(9) Uani d . 1 . . C C13 0.8357(3) 0.2570(6) 0.5033(2) 0.0309(9) Uani d . 1 . . C C14 0.9334(3) 0.2743(6) 0.4719(2) 0.0291(8) Uani d . 1 . . C N15 0.7642(3) 0.1530(6) 0.6080(2) 0.0348(8) Uani d . 1 . . N C16 0.6839(3) 0.2736(6) 0.6171(2) 0.0289(8) Uani d . 1 . . C O17 0.6810(3) 0.4516(5) 0.6152(2) 0.0490(9) Uani d . 1 . . O C18 0.5741(3) 0.1755(6) 0.6333(2) 0.0307(9) Uani d . 1 . . C Cl19 0.53508(10) 0.2900(2) 0.70786(6) 0.0480(3) Uani d . 1 . . Cl Cl20 0.45841(9) 0.2077(2) 0.55447(6) 0.0522(4) Uani d . 1 . . Cl Cl21 0.59035(12) -0.07416(19) 0.65156(8) 0.0555(4) Uani d . 1 . . Cl O22 1.2115(3) 0.2560(6) 0.4373(2) 0.0517(10) Uani d . 1 . . O H22A 1.243(5) 0.340(9) 0.417(3) 0.062 Uiso d . 1 . . H H22B 1.227(5) 0.153(10) 0.419(3) 0.062 Uiso d . 1 . . H H10 1.092(5) 0.252(9) 0.496(3) 0.062 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 C1 0.039(2) 0.047(3) 0.040(2) 0.003(2) 0.0147(19) 0.003(2) C2 0.048(3) 0.054(3) 0.042(3) 0.005(3) 0.007(2) -0.002(2) C3 0.034(2) 0.045(3) 0.064(3) 0.001(2) -0.001(2) -0.005(3) C4 0.0288(19) 0.032(3) 0.061(3) -0.0009(19) 0.016(2) -0.003(2) C5 0.056(3) 0.026(2) 0.041(2) -0.004(2) 0.027(2) -0.0001(19) C6 0.063(3) 0.037(3) 0.033(2) 0.000(2) 0.013(2) 0.002(2) C7 0.045(2) 0.051(3) 0.042(2) 0.006(2) 0.005(2) 0.001(2) C8 0.035(2) 0.044(3) 0.035(2) -0.001(2) 0.0097(17) 0.000(2) C9 0.0286(18) 0.0211(19) 0.036(2) -0.0015(16) 0.0114(16) -0.0001(18) N10 0.0341(17) 0.0247(18) 0.048(2) -0.0033(15) 0.0254(16) 0.0002(16) C11 0.0299(19) 0.028(2) 0.040(2) -0.0007(17) 0.0140(17) -0.0026(19) C12 0.0303(18) 0.025(2) 0.047(2) -0.0051(17) 0.0176(17) -0.007(2) C13 0.0318(18) 0.025(2) 0.041(2) -0.0008(17) 0.0178(16) -0.0008(18) C14 0.035(2) 0.0192(19) 0.038(2) -0.0012(17) 0.0172(17) -0.0020(18) N15 0.0287(16) 0.035(2) 0.045(2) 0.0008(15) 0.0177(15) 0.0060(17) C16 0.0268(17) 0.032(2) 0.0300(19) -0.0029(17) 0.0106(14) -0.0011(18) O17 0.063(2) 0.0289(17) 0.065(2) -0.0045(16) 0.0343(19) 0.0010(17) C18 0.0295(18) 0.037(2) 0.0277(18) 0.0005(18) 0.0112(15) 0.0014(18) Cl19 0.0487(6) 0.0630(8) 0.0387(6) 0.0009(6) 0.0232(5) -0.0076(6) Cl20 0.0346(5) 0.0785(10) 0.0415(6) -0.0029(6) 0.0052(4) -0.0031(7) Cl21 0.0559(7) 0.0395(7) 0.0837(10) -0.0028(6) 0.0414(7) 0.0132(7) O22 0.056(2) 0.0358(19) 0.079(3) -0.0086(17) 0.0476(19) -0.0051(19) 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 C1 C2 . 1.373(7) no C1 C11 . 1.413(6) no C2 C3 . 1.398(7) no C3 C4 . 1.350(7) no C4 C12 . 1.407(6) no C5 C6 . 1.339(7) no C5 C14 . 1.395(6) no C6 C7 . 1.405(7) no C7 C8 . 1.370(6) no C8 C13 . 1.412(6) no C9 C11 . 1.427(5) yes C9 C13 . 1.419(6) yes C9 N15 . 1.354(5) yes N10 C12 . 1.352(6) yes N10 C14 . 1.357(5) yes N10 H10 . 0.74(6) yes C11 C12 . 1.416(5) no C13 C14 . 1.420(5) no N15 C16 . 1.301(5) no C16 O17 . 1.230(5) no C16 C18 . 1.554(5) no C18 Cl21 . 1.759(5) no C18 Cl19 . 1.765(4) no C18 Cl20 . 1.772(4) no O22 H22A . 0.82(6) no O22 H22B . 0.82(5) no _cod_database_code 2012872