#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012487.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_2012487 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m137 _journal_page_last m138 _publ_section_title ; Bis{[\m-N,N'-bis(salicylidene)1,4-butanediamine-N,N',O,O'-copper(II)] chloro-\m-chloromercury(II)} ; loop_ _publ_author_name 'Ercan, Ismail' 'Ercan, Filiz' 'Arici, Cengiz' 'Atakol, Orhan' _chemical_formula_moiety 'C36 H36 Cl4 Cu2 Hg2 N4 O4' _chemical_formula_sum 'C36 H36 Cl4 Cu2 Hg2 N4 O4' _chemical_formula_analytical 'C18.28 H18.60 Cl2.02 Cu1.00 Hg N2.04 O2' _chemical_formula_iupac '[(Cu Hg Cl2)2(C18 H18 N2 O2)2]' _chemical_formula_weight 1258.74 _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 8.9927(12) _cell_length_b 9.4979(13) _cell_length_c 13.0245(14) _cell_angle_alpha 72.440(2) _cell_angle_beta 69.285(3) _cell_angle_gamma 73.023(3) _cell_volume 970.4(2) _cell_formula_units_Z 1 _cell_measurement_temperature 301(2) _exptl_crystal_density_diffrn 2.154 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 _atom_site_type_symbol Cu .43513(11) 1.01273(9) .74407(8) .0309(2) Ueq . . Cu Hg .52245(4) .61512(3) .82450(2) .03813(18) Ueq . . Hg N1 .4372(8) 1.1446(7) .8376(6) .0335(13) Ueq . . N N2 .3329(8) 1.1690(7) .6379(6) .0368(14) Ueq . . N O1 .5871(7) .8521(6) .8092(6) .0423(13) Ueq . . O O2 .3962(7) .8529(6) .7014(5) .0364(12) Ueq . . O C1 .7126(9) .8761(9) .8245(6) .0341(16) Ueq . . C C2 .8572(10) .7649(10) .8169(7) .0420(18) Ueq . . C H2 .8634 .6734 .7987 .050 Uiso . . H C3 .9910(10) .7865(12) .8356(8) .049(2) Ueq . . C H3 1.0883 .7112 .8278 .059 Uiso . . H C4 .9836(12) .9155(12) .8650(9) .054(2) Ueq . . C H4 1.0745 .9285 .8796 .064 Uiso . . H C5 .8444(12) 1.0263(11) .8735(8) .049(2) Ueq . . C H5 .8405 1.1157 .8938 .059 Uiso . . H C6 .7081(10) 1.0102(9) .8529(7) .0365(17) Ueq . . C C7 .5621(11) 1.1275(9) .8671(7) .0394(17) Ueq . . C H7 .5600 1.2015 .9033 .047 Uiso . . H C8 .2993(11) 1.2670(11) .8772(8) .049(2) Ueq . . C H8A .2696 1.2465 .9603 .058 Uiso . . H H8B .3369 1.3636 .8471 .058 Uiso . . H C9 .1510(10) 1.2858(10) .8445(8) .046(2) Ueq . . C H9A .0559 1.3346 .8984 .056 Uiso . . H H9B .1345 1.1847 .8504 .056 Uiso . . H C10 .1582(12) 1.3805(10) .7242(9) .051(2) Ueq . . C H10A .0633 1.3751 .7047 .062 Uiso . . H H10B .1496 1.4873 .7228 .062 Uiso . . H C11 .3125(11) 1.3294(9) .6353(8) .0423(19) Ueq . . C H11A .3068 1.3910 .5599 .051 Uiso . . H H11B .4074 1.3446 .6493 .051 Uiso . . H C12 .2821(10) 1.1441(9) .5667(7) .0407(18) Ueq . . C H12 .2383 1.2306 .5182 .049 Uiso . . H C13 .2835(9) 1.0001(9) .5511(6) .0348(16) Ueq . . C C14 .2233(11) 1.0012(11) .4647(7) .0432(19) Ueq . . C H14 .1860 1.0953 .4196 .052 Uiso . . H C15 .2171(12) .8712(12) .4439(8) .049(2) Ueq . . C H15 .1750 .8737 .3858 .059 Uiso . . H C16 .2742(13) .7344(11) .5101(8) .049(2) Ueq . . C H16 .2712 .6427 .4964 .059 Uiso . . H C17 .3346(11) .7289(9) .5947(7) .0402(18) Ueq . . C H17 .3736 .6335 .6376 .048 Uiso . . H C18 .3398(9) .8611(9) .6192(7) .0323(15) Ueq . . C Cl1 .3030(3) .6226(3) .9871(2) .0550(6) Ueq . . Cl Cl2 .7183(4) .4980(3) .6866(2) .0641(7) Ueq . . Cl 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 _atom_site_aniso_type_symbol C1 .039(4) .032(4) .034(4) -.007(3) -.013(3) -.010(3) C C2 .045(4) .034(4) .047(5) -.018(4) -.014(4) .000(3) C C3 .033(4) .056(6) .053(5) -.016(4) -.012(3) .001(4) C C4 .045(5) .057(6) .071(7) -.016(5) -.022(4) -.021(4) C C5 .057(5) .047(5) .058(6) -.018(4) -.023(4) -.019(4) C C6 .045(4) .030(4) .037(4) -.009(3) -.010(3) -.013(3) C C7 .053(5) .031(4) .041(4) -.014(3) -.014(4) -.013(3) C C8 .056(5) .039(5) .049(5) -.020(4) -.007(4) -.007(4) C C9 .043(4) .034(4) .053(5) -.015(4) .000(4) -.007(4) C C10 .054(5) .028(4) .069(6) -.014(4) -.020(5) .002(4) C C11 .061(5) .016(3) .047(5) -.003(3) -.017(4) -.005(3) C C12 .046(4) .029(4) .041(4) -.006(3) -.014(3) -.001(3) C C13 .041(4) .031(4) .031(4) -.006(3) -.011(3) -.007(3) C C14 .051(5) .042(5) .034(4) -.001(3) -.014(3) -.011(4) C C15 .062(5) .056(6) .040(5) -.014(4) -.020(4) -.017(5) C C16 .070(6) .042(5) .047(5) -.016(4) -.017(4) -.022(4) C C17 .060(5) .024(4) .041(4) -.003(3) -.019(4) -.014(3) C C18 .032(3) .027(4) .039(4) -.005(3) -.010(3) -.011(3) C Cl1 .0478(12) .0631(15) .0454(12) -.0090(11) -.0130(9) -.0026(11) C Cl2 .0762(17) .0590(16) .0526(14) -.0295(12) -.0198(12) .0114(13) C Cu .0390(5) .0195(4) .0374(5) -.0077(4) -.0143(4) -.0054(3) Cu Hg .0486(2) .0258(2) .0430(2) -.01005(14) -.01545(15) -.00712(14) Hg N1 .044(4) .020(3) .039(4) -.009(3) -.014(3) -.004(3) N N2 .048(4) .022(3) .039(4) -.007(3) -.011(3) -.007(3) N O1 .054(3) .022(3) .064(4) -.014(3) -.034(3) -.002(2) O O2 .052(3) .020(2) .043(3) -.002(2) -.025(3) -.007(2) O 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 C1 O1 . . 1.304(9) no C1 C2 . . 1.409(11) no C1 C6 . . 1.416(11) no C2 C3 . . 1.389(13) no C2 H2 . . .9500 no C3 C4 . . 1.368(14) no C3 H3 . . .9500 no C4 C5 . . 1.375(14) no C4 H4 . . .9500 no C5 C6 . . 1.402(12) no C5 H5 . . .9500 no C6 C7 . . 1.449(12) no C7 N1 . . 1.263(11) no C7 H7 . . .9500 no C8 C9 . . 1.486(13) no C8 N1 . . 1.491(11) no C8 H8A . . .9900 no C8 H8B . . .9900 no C9 C10 . . 1.543(13) no C9 H9A . . .9900 no C9 H9B . . .9900 no C10 C11 . . 1.520(13) no C10 H10A . . .9900 no C10 H10B . . .9900 no C11 N2 . . 1.471(9) no C11 H11A . . .9900 no C11 H11B . . .9900 no C12 N2 . . 1.274(11) no C12 C13 . . 1.438(12) no C12 H12 . . .9500 no C13 C14 . . 1.408(11) no C13 C18 . . 1.416(11) no C14 C15 . . 1.362(13) no C14 H14 . . .9500 no C15 C16 . . 1.394(14) no C15 H15 . . .9500 no C16 C17 . . 1.372(12) no C16 H16 . . .9500 no C17 C18 . . 1.403(11) no C17 H17 . . .9500 no C18 O2 . . 1.313(10) no Hg Cl1 . . 2.331(2) yes Hg Cl1 . 2_667 3.2997(17) yes Hg Cl2 . . 2.321(2) yes Hg O1 . . 2.420(5) yes Hg O2 . . 2.562(5) yes Cu O1 . . 1.933(6) yes Cu O2 . . 1.921(5) yes Cu N1 . . 2.001(6) yes Cu N2 . . 1.955(7) yes