#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006213.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_2006213 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 675 _journal_page_last 677 _publ_section_title ; Clemizole Tetrachlorocuprate(II) and Clemizole Tetrachlorocobaltate(II) ; loop_ _publ_author_name 'Parvez, Masood' 'Sabir, Aaliya P.' _chemical_formula_moiety '[C19 H22 Cl N3][Cu Cl4]' _chemical_formula_sum 'C19 H22 Cl5 Cu N3' _[local]_cod_chemical_formula_sum_orig 'C19 H22 Cl5 Cu N3 ' _chemical_formula_structural '[C19 H22 Cl N3][Cu Cl4]' _chemical_formula_analytical 'C19 H22 Cl5 Cu N3 ' _chemical_formula_weight 533.21 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 9.595(5) _cell_length_b 14.008(4) _cell_length_c 9.413(5) _cell_angle_alpha 93.53(3) _cell_angle_beta 117.14(4) _cell_angle_gamma 85.03(3) _cell_volume 1121.3(10) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.579 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .0572 _refine_ls_wR_factor_obs .0747 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Cu1 .72294(8) .79107(5) .52766(9) .0326(2) Uij ? ? Cl1 .5925(2) .87340(10) .6537(2) .0378(5) Uij ? ? Cl2 .7909(2) .92050(10) .4439(2) .0423(5) Uij ? ? Cl3 .9346(2) .69450(10) .5917(2) .0471(5) Uij ? ? Cl4 .5417(2) .68430(10) .3938(2) .0480(5) Uij ? ? Cl5 -.2906(2) .43770(10) -.0430(2) .0642(7) Uij ? ? N1 .3115(5) .8814(3) .3023(5) .0280(10) Uij ? ? N2 .0625(5) .8599(3) .1576(5) .0260(10) Uij ? ? N3 .2737(5) .7287(3) .4995(5) .0300(10) Uij ? ? C1 .1807(6) .8575(4) .3065(6) .027(2) Uij ? ? C2 .2810(6) .8963(4) .1469(7) .027(2) Uij ? ? C3 .3773(6) .9180(4) .0818(7) .036(2) Uij ? ? C4 .3071(7) .9279(4) -.0811(7) .038(2) Uij ? ? C5 .1462(7) .9192(4) -.1734(7) .038(2) Uij ? ? C6 .0509(6) .8971(4) -.1083(7) .032(2) Uij ? ? C7 .1207(6) .8848(4) .0546(6) .024(2) Uij ? ? C8 -.1055(6) .8456(4) .1108(7) .033(2) Uij ? ? C9 -.1483(6) .7430(4) .0715(7) .029(2) Uij ? ? C10 -.2339(7) .7047(4) .1368(7) .038(2) Uij ? ? C11 -.2787(7) .6115(5) .1024(7) .045(2) Uij ? ? C12 -.2360(7) .5558(4) .0022(8) .040(2) Uij ? ? C13 -.1524(7) .5920(5) -.0672(7) .043(2) Uij ? ? C14 -.1090(7) .6850(4) -.0304(7) .040(2) Uij ? ? C15 .1851(6) .8242(4) .4564(7) .030(2) Uij ? ? C16 .3289(7) .7014(5) .6715(7) .042(2) Uij ? ? C17 .3560(11) .5945(6) .6674(10) .089(3) Uij ? ? C18 .2716(8) .5585(5) .5008(10) .072(3) Uij ? ? C19 .1872(7) .6453(4) .3993(7) .040(2) Uij ? ? H1 .4104 .8872 .3930 .0334 Uij ? ? H3 .3649 .7315 .4849 .0357 Uij ? ? H31 .4861 .9256 .1461 .0431 Uij ? ? H41 .3692 .9408 -.1318 .0457 Uij ? ? H51 .1009 .9289 -.2851 .0453 Uij ? ? H61 -.0582 .8907 -.1727 .0388 Uij ? ? H81 -.1268 .8676 .1969 .0399 Uij ? ? H82 -.1691 .8827 .0195 .0399 Uij ? ? H101 -.2625 .7435 .2071 .0451 Uij ? ? H111 -.3381 .5865 .1476 .0536 Uij ? ? H131 -.1256 .5534 -.1389 .0515 Uij ? ? H141 -.0503 .7100 -.0765 .0480 Uij ? ? H151 .0809 .8191 .4405 .0365 Uij ? ? H152 .2354 .8693 .5407 .0365 Uij ? ? H161 .4232 .7305 .7406 .0509 Uij ? ? H162 .2507 .7196 .7052 .0509 Uij ? ? H171 .4652 .5778 .7072 .1065 Uij ? ? H172 .3182 .5669 .7317 .1065 Uij ? ? H181 .3438 .5275 .4670 .0860 Uij ? ? H182 .1978 .5147 .4926 .0860 Uij ? ? H191 .0802 .6516 .3782 .0476 Uij ? ? H192 .1934 .6403 .3012 .0476 Uij ? ? 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 Cu1 .0239(4) .0342(5) .0385(5) -.0048(3) .0126(4) -.0020(4) Cl1 .0307(9) .0423(10) .0361(9) -.0048(7) .0118(7) -.0094(8) Cl2 .0466(10) .0385(10) .0436(10) -.0081(8) .0201(8) .0056(8) Cl3 .0322(9) .0487(10) .0598(12) .0065(8) .0207(9) .0064(9) Cl4 .0335(9) .0409(10) .0714(12) -.0146(8) .0253(9) -.0215(9) Cl5 .0669(13) .0403(11) .0888(16) -.0228(10) .0360(10) -.0170(10) N1 .026(3) .027(3) .026(3) -.005(2) .007(2) .002(2) N2 .025(3) .023(3) .026(3) -.005(2) .009(2) -.001(2) N3 .021(3) .034(3) .034(3) -.001(2) .011(2) .006(2) C1 .034(3) .021(3) .026(3) -.004(3) .014(3) .000(3) C2 .026(3) .021(3) .028(3) -.004(2) .007(3) .002(3) C3 .028(3) .042(4) .036(4) -.012(3) .011(3) .001(3) C4 .041(4) .036(4) .046(4) -.013(3) .025(3) .000(3) C5 .051(4) .031(4) .028(4) -.007(3) .014(3) -.001(3) C6 .031(3) .031(4) .029(4) -.007(3) .007(3) .000(3) C7 .028(3) .019(3) .027(3) -.003(2) .013(3) .002(3) C8 .024(3) .038(4) .036(4) -.002(3) .012(3) .001(3) C9 .022(3) .033(3) .026(3) -.005(3) .005(3) -.001(3) C10 .040(4) .038(4) .039(4) -.010(3) .021(3) -.012(3) C11 .040(4) .058(5) .045(4) -.016(3) .025(4) -.002(4) C12 .034(4) .033(4) .045(4) -.009(3) .009(3) -.004(3) C13 .044(4) .045(4) .039(4) -.005(3) .020(3) -.010(3) C14 .038(4) .043(4) .042(4) -.009(3) .020(3) .002(3) C15 .032(3) .027(3) .030(4) .002(3) .013(3) .001(3) C16 .035(4) .058(5) .030(4) -.008(3) .009(3) .011(3) C17 .123(8) .064(6) .058(6) .028(5) .025(6) .025(5) C18 .062(5) .031(4) .095(7) .001(4) .010(5) .017(4) C19 .043(4) .027(4) .044(4) -.002(3) .015(3) -.002(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 Cl1 ? ? 2.289(2) yes Cu1 Cl2 ? ? 2.276(2) yes Cu1 Cl3 ? ? 2.197(2) yes Cu1 Cl4 ? ? 2.251(2) yes Cl5 C12 ? ? 1.747(6) yes N1 C1 ? ? 1.344(6) yes N1 C2 ? ? 1.380(6) yes N2 C1 ? ? 1.342(6) yes N2 C7 ? ? 1.395(6) yes N2 C8 ? ? 1.493(6) yes N3 C15 ? ? 1.495(6) yes N3 C16 ? ? 1.519(7) yes N3 C19 ? ? 1.503(7) yes C1 C15 ? ? 1.495(7) no C2 C3 ? ? 1.382(7) no C2 C7 ? ? 1.397(7) no C3 C4 ? ? 1.376(8) no C4 C5 ? ? 1.396(8) no C5 C6 ? ? 1.374(7) no C6 C7 ? ? 1.380(7) no C8 C9 ? ? 1.506(7) no C9 C10 ? ? 1.385(7) no C9 C14 ? ? 1.379(8) no C10 C11 ? ? 1.384(8) no C11 C12 ? ? 1.368(8) no C12 C13 ? ? 1.383(8) no C13 C14 ? ? 1.379(8) no C16 C17 ? ? 1.498(9) no C17 C18 ? ? 1.478(10) no C18 C19 ? ? 1.520(8) no