#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006214.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_2006214 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _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][Co Cl4]' _chemical_formula_sum 'C19 H22 Cl5 Co N3 ' _chemical_formula_structural '[C19 H22 Cl N3][Co Cl4]' _chemical_formula_analytical 'C19 H22 Cl5 Co N3 ' _chemical_formula_weight 528.60 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 7.0400(10) _cell_length_b 23.282(3) _cell_length_c 13.7300(10) _cell_angle_alpha 90.00 _cell_angle_beta 91.110(10) _cell_angle_gamma 90.00 _cell_volume 2250.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 1.560 _diffrn_ambient_temperature 200 _refine_ls_R_factor_obs .0566 _refine_ls_wR_factor_obs .0809 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 Co1 .20782(12) .19251(4) .36375(7) .0291(3) Uij ? ? Cl1 .3096(3) .11385(8) .28750(10) .0493(6) Uij ? ? Cl2 .1835(2) .18262(8) .52840(10) .0392(6) Uij ? ? Cl3 .4188(2) .26756(7) .34450(10) .0344(5) Uij ? ? Cl4 -.0794(2) .21943(7) .29700(10) .0348(5) Uij ? ? Cl5 .3180(3) .02820(10) .9298(2) .0626(8) Uij ? ? N1 -.2858(7) .1539(2) .4672(4) .024(2) Uij ? ? N2 -.3416(7) .1100(2) .6044(4) .025(2) Uij ? ? N3 -.3818(8) .2682(2) .5501(4) .035(2) Uij ? ? C1 -.3342(9) .1612(3) .5601(4) .025(2) Uij ? ? C2 -.2565(8) .0954(3) .4498(5) .023(2) Uij ? ? C3 -.2041(9) .0654(3) .3672(5) .033(2) Uij ? ? C4 -.1895(9) .0067(3) .3767(5) .035(2) Uij ? ? C5 -.2276(9) -.0211(3) .4651(5) .035(2) Uij ? ? C6 -.2790(9) .0089(3) .5470(5) .030(2) Uij ? ? C7 -.2917(8) .0675(3) .5370(5) .022(2) Uij ? ? C8 -.3870(9) .0991(3) .7067(4) .028(2) Uij ? ? C9 -.2125(9) .0819(3) .7661(4) .025(2) Uij ? ? C10 -.2002(10) .0282(3) .8082(5) .033(2) Uij ? ? C11 -.0389(10) .0120(3) .8596(5) .036(2) Uij ? ? C12 .1107(9) .0495(3) .8685(5) .032(2) Uij ? ? C13 .1015(10) .1040(3) .8283(5) .033(2) Uij ? ? C14 -.0596(10) .1197(3) .7760(5) .033(2) Uij ? ? C15 -.3799(9) .2161(3) .6121(5) .032(2) Uij ? ? C16 -.4864(11) .3162(3) .6014(6) .052(3) Uij ? ? C17 -.3918(18) .3683(4) .5667(7) .087(4) Uij ? ? C18 -.1900(17) .3539(4) .5538(7) .085(4) Uij ? ? C19 -.1888(11) .2911(3) .5232(6) .052(3) Uij ? ? H1 -.2732 .1837 .4205 .0288 Uij ? ? H3 -.4498 .2594 .4915 .0417 Uij ? ? H31 -.1796 .0843 .3075 .0398 Uij ? ? H41 -.1528 -.0155 .3222 .0423 Uij ? ? H51 -.2176 -.0617 .4684 .0422 Uij ? ? H61 -.3043 -.0099 .6068 .0356 Uij ? ? H81 -.4392 .1330 .7338 .0332 Uij ? ? H82 -.4777 .0689 .7093 .0332 Uij ? ? H101 -.3036 .0022 .8016 .0397 Uij ? ? H111 -.0312 -.0250 .8886 .0437 Uij ? ? H131 .2044 .1301 .8365 .0399 Uij ? ? H141 -.0665 .1566 .7466 .0398 Uij ? ? H151 -.2875 .2215 .6627 .0386 Uij ? ? H152 -.5019 .2121 .6397 .0386 Uij ? ? H161 -.6173 .3163 .5834 .0624 Uij ? ? H162 -.4732 .3127 .6701 .0624 Uij ? ? H171 -.4474 .3801 .5064 .1047 Uij ? ? H172 -.4035 .3982 .6132 .1047 Uij ? ? H181 -.1369 .3774 .5047 .1020 Uij ? ? H182 -.1207 .3590 .6132 .1020 Uij ? ? H191 -.0908 .2709 .5572 .0628 Uij ? ? H192 -.1704 .2879 .4551 .0628 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 Co1 .0297(5) .0276(5) .0298(5) .0008(5) -.0013(4) .0024(5) Cl1 .0670(10) .0270(10) .0540(10) .0034(10) .0190(10) -.0008(9) Cl2 .0460(10) .0410(10) .0300(10) -.0003(9) -.0054(8) .0050(9) Cl3 .0380(10) .0320(10) .0330(10) -.0064(8) -.0005(8) .0039(8) Cl4 .0340(10) .0420(10) .0280(10) .0029(9) -.0041(8) .0077(8) Cl5 .0480(10) .077(2) .062(2) .0120(10) -.0150(10) .0170(10) N1 .031(3) .017(3) .024(3) .000(2) .000(2) .004(2) N2 .028(3) .027(3) .020(3) .004(3) -.001(2) .001(3) N3 .048(4) .033(4) .023(3) .004(3) -.006(3) .002(3) C1 .020(4) .035(4) .019(4) .004(3) -.003(3) -.002(3) C2 .024(4) .020(4) .025(4) -.003(3) -.003(3) .000(3) C3 .041(4) .033(5) .025(4) -.002(3) .004(3) -.004(3) C4 .033(4) .034(5) .040(5) .003(3) .005(3) -.019(4) C5 .033(4) .020(4) .053(5) .002(3) -.001(4) -.010(4) C6 .029(4) .024(4) .036(4) .005(3) .000(3) .005(3) C7 .019(4) .020(4) .028(4) .001(3) .000(3) -.003(3) C8 .033(4) .029(4) .022(4) .000(3) .006(3) .003(3) C9 .034(4) .019(4) .021(4) .003(3) .003(3) -.001(3) C10 .041(4) .028(4) .031(4) -.002(3) .004(3) .003(3) C11 .048(5) .031(4) .030(4) .010(4) .004(4) .013(3) C12 .033(4) .041(5) .023(4) .005(4) -.006(3) .002(3) C13 .040(5) .027(4) .032(4) -.007(4) -.002(4) -.005(3) C14 .047(5) .020(4) .033(4) .003(3) .003(4) .005(3) C15 .040(4) .031(4) .026(4) .003(3) -.002(3) -.002(3) C16 .069(6) .036(5) .052(5) .019(5) .005(4) -.009(4) C17 .147(11) .041(6) .074(8) .016(7) .017(8) -.007(5) C18 .148(10) .044(6) .064(7) -.043(7) .042(7) -.014(5) C19 .069(6) .036(5) .053(5) -.012(4) .019(5) -.001(4) 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 Co1 Cl1 ? ? 2.234(2) yes Co1 Cl2 ? ? 2.282(2) yes Co1 Cl3 ? ? 2.312(2) yes Co1 Cl4 ? ? 2.291(2) yes Cl5 C12 ? ? 1.743(7) yes N1 C1 ? ? 1.337(7) yes N1 C2 ? ? 1.400(7) yes N2 C1 ? ? 1.339(8) yes N2 C7 ? ? 1.405(7) yes N2 C8 ? ? 1.469(7) yes N3 C15 ? ? 1.483(8) yes N3 C16 ? ? 1.518(8) yes N3 C19 ? ? 1.512(9) yes C1 C15 ? ? 1.502(8) no C2 C3 ? ? 1.387(8) no C2 C7 ? ? 1.388(8) no C3 C4 ? ? 1.375(9) no C4 C5 ? ? 1.406(9) no C5 C6 ? ? 1.378(9) no C6 C7 ? ? 1.374(8) no C8 C9 ? ? 1.515(8) no C9 C10 ? ? 1.380(8) no C9 C14 ? ? 1.395(9) no C10 C11 ? ? 1.378(9) no C11 C12 ? ? 1.373(9) no C12 C13 ? ? 1.384(9) no C13 C14 ? ? 1.380(9) no C16 C17 ? ? 1.468(12) no C17 C18 ? ? 1.474(13) no C18 C19 ? ? 1.521(10) no