#------------------------------------------------------------------------------ #$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100820.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_2100820 loop_ _publ_author_name 'Uekusa, H.' 'Ohba, S.' 'Tokii, T.' 'Muto, Y.' 'Kato, M.' 'Husebye, S.' 'Steward, O. W.' 'Chang, S.-C.' 'Rose, J. P.' 'Pletcher, J. F.' 'Suzuki, I.' _publ_section_title ; Magneto-structural corrections of dimeric copper(II) trichloroacetates ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 650 _journal_page_last 667 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C18 H6 Cu2 Cl16 N2 O8,C6 H6' _chemical_formula_sum 'C24 H12 Cu2 Cl16 N2 O8' _chemical_formula_weight 1151.44 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' _cell_angle_beta 100.350(10) _cell_formula_units_Z 4 _cell_length_a 20.370(2) _cell_length_b 18.296(3) _cell_length_c 11.505(2) _cell_volume 4218.0(10) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 2.079 _exptl_crystal_density_diffrn 1.81 _exptl_crystal_F_000 2256 _[local]_cod_data_source_file as0591.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu(1) .20722(9) .24050(10) .13900(10) .0557(7) Cu(2) .05206(9) .24850(10) .08580(10) .0590(7) O(11) .2134(4) .3186(5) .0307(7) .060(4) O(12) .1621(4) .3186(5) .2540(7) .060(4) O(13) .1928(4) .1653(5) .2499(8) .068(4) O(14) .1717(5) .1736(5) .0049(8) .068(4) N(1) .3023(4) .2642(5) .2300(8) .038(4) O(21) .1011(4) .3296(5) -.0092(8) .061(4) O(22) .0507(4) .3173(5) .2151(7) .058(4) O(23) .0814(5) .1697(5) .2062(8) .067(4) O(24) .0600(5) .1825(5) -.0395(8) .070(4) N(2) -.0400(5) .2865(7) .0012(8) .069(5) C(1) .1588(7) .3433(7) -.0210(10) .060(6) C(2) .1073(7) .3349(7) .2730(10) .056(6) C(3) .1355(8) .1446(7) .2550(10) .068(7) C(4) .1158(7) .1581(8) -.0520(10) .069(7) C(5) .1666(8) .3978(9) -.1270(10) .079(7) C(6) .1036(8) .3771(9) .3860(10) .086(8) C(7) .1295(7) .0760(8) .3280(10) .068(6) C(8) .1139(7) .1060(9) -.1540(10) .085(7) C(11) .3508(6) .2161(7) .2460(10) .044(5) C(12) .4130(7) .2276(7) .3080(10) .070(7) C(13) .4272(7) .2978(8) .3580(10) .068(7) C(14) .3754(6) .3487(7) .3450(10) .052(6) C(15) .3126(6) .3309(7) .2790(10) .050(5) C(21) -.0940(8) .2450(10) -.0230(10) .093(8) C(22) -.1596(7) .2660(10) -.0800(10) .130(10) C(23) -.1610(10) .339(2) -.1110(10) .180(10) C(24) -.1087(9) .3850(10) -.0940(10) .120(10) C(25) -.0468(9) .3570(10) -.0340(10) .110(10) Cl(1) .2268(3) .4630(3) -.0695(6) .157(3) Cl(2) .1962(4) .3510(4) -.2304(5) .200(5) Cl(3) .0930(3) .4405(3) -.1856(5) .137(3) Cl(4) .1772(2) .4251(3) .4381(4) .114(2) Cl(5) .0345(3) .4357(3) .3723(5) .125(3) Cl(6) .0929(3) .3091(3) .4918(4) .124(3) Cl(7) .0616(4) .0677(4) .3880(7) .095(2) Cl(8) .1239(6) -.0020(4) .2289(9) .159(2) Cl(9) .2051(4) .0536(6) .4230(10) .216(3) Cl(10) .0400(4) .0712(7) -.2160(10) .226(5) Cl(11) .1763(5) .0384(5) -.1296(8) .122(4) Cl(12) .1416(8) .1587(7) -.2712(8) .213(6) Cl(13) .3344(2) .1303(2) .1881(4) .079(6) Cl(14) .3861(2) .4339(2) .4065(4) .088(8) Cl915) -.0841(3) .1550(3) .0311(5) .132(4) Cl(16) -.1119(4) .4697(5) -.1410(6) .231(8) Cl(71) .1400(8) .1126(9) .4750(10) .143(5) Cl(81) .0579(8) .0352(8) .2900(10) .149(6) Cl(91) .1908(7) .0225(7) .3290(10) .119(5) Cl(101) .0848(7) .202(8) -.0840(10) .130(5) Cl(111) .0567(5) .1211(6) -.2694(9) .084(3) Cl(121) .1871(6) .0832(7) -.1840(10) .110(4) C(31) -.0597(9) .2684(9) -.3260(10) .099(6) C(32) -.0820(10) .3370(10) -.379(2) .132(8) C(33) -.1500(10) .3390(10) -.444(2) .136(8) C(34) -.1900(10) .2770(10) -.447(2) .124(7) C(35) -.1680(10) .2130(10) -.387(2) .125(7) C(36) -.1010(10) .2100(10) -.331(2) .118(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu(1) O(11) 1.914(9) Cu(1) O(12) 2.252(9) Cu(1) O(13) 1.930(10) Cu(1) O(14) 2.001(9) Cu(1) N(1) 2.074(9) Cu(2) O(21) 2.188(9) Cu(2) O(22) 1.953(9) Cu(2) O(23) 2.014(9) Cu(2) O(24) 1.910(10) Cu(2) N(2) 2.070(10) O(11) C(1) 1.25(2) O(12) C(2) 1.21(2) O(13) C(3) 1.24(2) O(14) C(4) 1.24(2) O(21) C(1) 1.23(2) O(22) C(2) 1.27(2) O(23) C(3) 1.23(2) O(24) C(4) 1.26(2) C(1) C(5) 1.60(2) C(2) C(6) 1.52(2) C(3) C(7) 1.53(2) C(4) C(8) 1.51(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cu(2) Cu(1) O(11) 91.2(3) Cu(2) Cu(1) O(12) 65.1(2) Cu(2) Cu(1) O(13) 83.9(3) Cu(2) Cu(1) O(14) 70.3(3) Cu(2) Cu(1) N(1) 155.8(3) O(11) Cu910 O(12) 89.4(4) O(11) Cu(1) O(13) 174.6(4) O(11) Cu(1) O(14) 90.7(4) O(11) Cu(1) N(1) 90.4(4) O(12) Cu(1) O(13) 86.4(4) O(12) Cu(1) O(14) 135.4(4) O(12) Cu(1) N(1) 90.7(3) O(13) Cu(1) O(14) 89.8(4) O(13) Cu(1) N(1) 93.1(4) O(14) Cu(1) N(1) 133.8(4) Cu(1) Cu(2) O(21) 65.9(2) Cu(1) Cu(2) O(22) 91.9(3) Cu(1) Cu(2) O(23) 70.5(3) Cu(1) Cu(2) O(24) 84.2(3) Cu(1) Cu(2) N(2) 155.4(3) O(21) Cu(2) O(22) 90.8(4) O(21) Cu(2) O(23) 136.4(4) O(21) Cu(2) O(24) 86.8(4) O(21) Cu(2) N(2) 89.6(4) O(22) Cu(2) O(23) 88.9(4) O(22) Cu(2) O(24) 176.0(4) O(22) Cu(2) N(2) 90.3(4) O(23) Cu(2) O(24) 90.6(4) O(23) Cu(2) N(2) 134.0(4) O(24) Cu(2) N(2) 92.8(4) Cu(1) O(11) C(1) 115.0(9) Cu(1) O(12) C(2) 138.3(8) Cu(1) O(13) C(3) 120.3(8) Cu(1) O(14) C(4) 136.0(10) Cu(2) O(21) C(1) 136.3(8) Cu(2) O(22) C(2) 115.3(9) Cu(2) O(23) C(3) 135.0(10) Cu(2) O(24) C(4) 121.0(8) O(11) C(1) O(21) 131.0(10) O(11) C(1) C(5) 113.0(10) O(21) C(1) C(5) 116.0(10) O(12) C(2) O(22) 129.0(10) O(12) C(2) C(6) 118.0(10) O(22) C(2) C(6) 113.0(10) O(13) C(3) O(23) 130.0(10) O(13) C(3) C(7) 117.0(10) O(23) C(3) C(7) 114.0(10) O(14) C(4) O(24) 128.0(10) O(14) C(4) C(8) 117.0(10) O(24) C(4) C(8) 115.0(10)