#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7050883.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_7050883 _journal_name_full 'New Journal of Chemistry' _journal_year 2002 loop_ _publ_author_name 'Tian, Yu-Peng' 'Zhang, Xun-Jun' 'Fun, Hoong-Kun' 'Xu, Zhi-Qiang' 'Usman, Anwar' 'Chantrapomma, Suchada' 'Thompson, Laurence K.' 'Li, Sheng-Li' 'Ma, Wen' 'Zhang, Ming-Liang' 'Jiang, Min-Hua' _publ_section_title ; Structural Diversity and Properties of a Series of Dinuclear and Mononuclear Copper (II) and Copper (I) Carboxylato Complexes ; _chemical_formula_sum 'C40 H28 Cu N4 O4' _chemical_formula_weight 692.20 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 16.1794(1) _cell_length_b 24.1843(1) _cell_length_c 16.4207(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6425.21(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.431 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu5 Cu -0.317075(14) -0.442261(9) -0.499973(12) 0.03717(9) Uani 1 1 d . . . O1 O -0.23818(9) -0.45469(6) -0.41584(8) 0.0568(4) Uani 1 1 d . . . O2 O -0.14126(10) -0.39053(8) -0.43881(11) 0.0840(6) Uani 1 1 d . . . O3 O -0.30804(9) -0.36408(6) -0.51104(7) 0.0519(4) Uani 1 1 d . . . O4 O -0.32088(11) -0.34565(7) -0.37832(9) 0.0795(5) Uani 1 1 d . . . N1 N -0.41562(9) -0.44244(6) -0.57521(9) 0.0403(4) Uani 1 1 d . . . N2 N -0.33445(9) -0.52458(7) -0.50715(9) 0.0394(4) Uani 1 1 d . . . N3 N -0.17284(11) -0.48453(7) -0.27081(10) 0.0513(4) Uani 1 1 d . . . N4 N -0.27135(11) -0.25580(6) -0.54382(9) 0.0478(4) Uani 1 1 d . . . C1 C -0.44340(11) -0.49436(8) -0.59176(10) 0.0397(4) Uani 1 1 d . . . C2 C -0.45477(13) -0.39995(9) -0.60853(12) 0.0547(5) Uani 1 1 d . . . H2A H -0.4363 -0.3643 -0.5978 0.066 Uiso 1 1 calc R . . C3 C -0.52341(15) -0.40749(12) -0.65960(13) 0.0675(7) Uani 1 1 d . . . H3A H -0.5497 -0.3771 -0.6826 0.081 Uiso 1 1 calc R . . C4 C -0.55132(14) -0.45953(13) -0.67537(13) 0.0712(7) Uani 1 1 d . . . H4A H -0.5970 -0.4646 -0.7089 0.085 Uiso 1 1 calc R . . C5 C -0.51158(12) -0.50544(9) -0.64147(12) 0.0536(6) Uani 1 1 d . . . C6 C -0.53534(16) -0.56200(12) -0.65373(14) 0.0719(7) Uani 1 1 d . . . H6A H -0.5814 -0.5700 -0.6856 0.086 Uiso 1 1 calc R . . C7 C -0.49257(16) -0.60339(11) -0.62024(15) 0.0713(7) Uani 1 1 d . . . H7A H -0.5095 -0.6396 -0.6296 0.086 Uiso 1 1 calc R . . C8 C -0.42190(13) -0.59377(9) -0.57070(13) 0.0543(5) Uani 1 1 d . . . C9 C -0.37414(16) -0.63491(9) -0.53323(17) 0.0709(7) Uani 1 1 d . . . H9A H -0.3872 -0.6720 -0.5407 0.085 Uiso 1 1 calc R . . C10 C -0.30909(16) -0.62045(10) -0.48615(16) 0.0708(7) Uani 1 1 d . . . H10A H -0.2765 -0.6477 -0.4624 0.085 Uiso 1 1 calc R . . C11 C -0.29083(14) -0.56488(8) -0.47319(15) 0.0539(5) Uani 1 1 d . . . H11A H -0.2466 -0.5557 -0.4396 0.065 Uiso 1 1 calc R . . C12 C -0.39904(11) -0.53872(8) -0.55560(11) 0.0398(4) Uani 1 1 d . . . C13 C -0.23676(13) -0.48574(8) -0.21563(13) 0.0495(5) Uani 1 1 d . . . C14 C -0.28097(16) -0.44187(10) -0.18153(15) 0.0680(7) Uani 1 1 d . . . H14A H -0.2698 -0.4055 -0.1961 0.082 Uiso 1 1 calc R . . C15 C -0.34112(19) -0.45422(13) -0.12605(18) 0.0863(8) Uani 1 1 d . . . H15A H -0.3717 -0.4255 -0.1034 0.104 Uiso 1 1 calc R . . C16 C -0.35825(17) -0.50831(14) -0.10222(16) 0.0819(8) Uani 1 1 d . . . H16A H -0.3987 -0.5151 -0.0632 0.098 Uiso 1 1 calc R . . C17 C -0.31500(15) -0.55198(11) -0.13663(16) 0.0678(7) Uani 1 1 d . . . H17A H -0.3260 -0.5882 -0.1210 0.081 Uiso 1 1 calc R . . C18 C -0.25512(13) -0.54084(9) -0.19465(13) 0.0521(5) Uani 1 1 d . . . C19 C -0.20148(13) -0.57486(8) -0.24384(13) 0.0524(5) Uani 1 1 d . . . C20 C -0.19141(16) -0.63171(9) -0.25349(16) 0.0696(7) Uani 1 1 d . . . H20A H -0.2230 -0.6564 -0.2232 0.084 Uiso 1 1 calc R . . C21 C -0.1343(2) -0.65077(12) -0.30827(19) 0.0868(9) Uani 1 1 d . . . H21A H -0.1269 -0.6887 -0.3145 0.104 Uiso 1 1 calc R . . C22 C -0.08738(19) -0.61465(13) -0.35452(17) 0.0844(8) Uani 1 1 d . . . H22A H -0.0499 -0.6289 -0.3920 0.101 Uiso 1 1 calc R . . C23 C -0.09496(16) -0.55765(11) -0.34631(15) 0.0697(7) Uani 1 1 d . . . H23A H -0.0630 -0.5335 -0.3771 0.084 Uiso 1 1 calc R . . C24 C -0.15218(13) -0.53841(9) -0.29036(13) 0.0516(5) Uani 1 1 d . . . C25 C -0.14015(14) -0.43632(9) -0.31252(13) 0.0592(6) Uani 1 1 d . . . H25A H -0.0807 -0.4405 -0.3174 0.071 Uiso 1 1 calc R . . H25B H -0.1503 -0.4041 -0.2789 0.071 Uiso 1 1 calc R . . C26 C -0.17561(13) -0.42542(9) -0.39717(13) 0.0535(6) Uani 1 1 d . . . C27 C -0.21372(12) -0.25941(7) -0.60576(11) 0.0436(4) Uani 1 1 d . . . C28 C -0.13673(15) -0.28438(9) -0.60681(16) 0.0675(7) Uani 1 1 d . . . H28A H -0.1166 -0.3032 -0.5616 0.081 Uiso 1 1 calc R . . C29 C -0.09149(16) -0.28027(12) -0.6769(2) 0.0873(9) Uani 1 1 d . . . H29A H -0.0396 -0.2968 -0.6790 0.105 Uiso 1 1 calc R . . C30 C -0.12028(17) -0.25237(11) -0.74492(17) 0.0812(8) Uani 1 1 d . . . H30A H -0.0873 -0.2500 -0.7912 0.097 Uiso 1 1 calc R . . C31 C -0.19672(14) -0.22828(10) -0.74464(13) 0.0581(5) Uani 1 1 d . . . H31A H -0.2159 -0.2096 -0.7904 0.070 Uiso 1 1 calc R . . C32 C -0.24543(11) -0.23199(7) -0.67500(11) 0.0403(4) Uani 1 1 d . . . C33 C -0.32739(11) -0.21340(7) -0.65421(11) 0.0399(4) Uani 1 1 d . . . C34 C -0.38926(13) -0.18578(8) -0.69657(13) 0.0532(5) Uani 1 1 d . . . H34A H -0.3816 -0.1754 -0.7506 0.064 Uiso 1 1 calc R . . C35 C -0.46227(14) -0.17406(10) -0.65677(17) 0.0721(7) Uani 1 1 d . . . H35A H -0.5041 -0.1555 -0.6844 0.086 Uiso 1 1 calc R . . C36 C -0.47434(16) -0.18924(11) -0.57710(18) 0.0803(8) Uani 1 1 d . . . H36A H -0.5239 -0.1801 -0.5517 0.096 Uiso 1 1 calc R . . C37 C -0.41494(16) -0.21776(10) -0.53356(15) 0.0678(7) Uani 1 1 d . . . H37A H -0.4242 -0.2290 -0.4802 0.081 Uiso 1 1 calc R . . C38 C -0.34083(13) -0.22898(7) -0.57291(11) 0.0448(4) Uani 1 1 d . . . C39 C -0.26263(15) -0.27742(8) -0.46234(12) 0.0559(6) Uani 1 1 d . . . H39A H -0.2868 -0.2512 -0.4246 0.067 Uiso 1 1 calc R . . H39B H -0.2042 -0.2801 -0.4498 0.067 Uiso 1 1 calc R . . C40 C -0.30200(13) -0.33362(8) -0.44790(12) 0.0476(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu5 0.04069(15) 0.03669(14) 0.03411(14) 0.00098(9) -0.00928(9) -0.00645(9) O1 0.0610(9) 0.0487(8) 0.0607(9) 0.0164(6) -0.0310(7) -0.0185(7) O2 0.0662(11) 0.0963(12) 0.0894(13) 0.0437(11) -0.0237(9) -0.0365(9) O3 0.0786(11) 0.0369(7) 0.0401(8) -0.0017(5) -0.0180(6) -0.0043(7) O4 0.1158(15) 0.0748(11) 0.0477(9) -0.0060(8) 0.0248(9) -0.0348(10) N1 0.0347(8) 0.0538(9) 0.0325(8) -0.0027(7) -0.0007(6) 0.0037(7) N2 0.0310(8) 0.0404(8) 0.0469(9) -0.0048(7) -0.0010(7) -0.0039(6) N3 0.0568(11) 0.0426(9) 0.0543(11) 0.0113(8) -0.0206(9) -0.0051(8) N4 0.0659(12) 0.0420(9) 0.0355(9) 0.0052(7) -0.0074(8) 0.0010(8) C1 0.0295(9) 0.0597(12) 0.0299(9) -0.0105(8) 0.0047(7) -0.0069(8) C2 0.0561(14) 0.0661(13) 0.0419(11) 0.0027(10) -0.0026(10) 0.0124(11) C3 0.0551(14) 0.0954(19) 0.0519(13) 0.0143(12) -0.0109(11) 0.0190(14) C4 0.0445(13) 0.123(2) 0.0464(13) -0.0048(14) -0.0135(10) -0.0031(14) C5 0.0379(12) 0.0866(17) 0.0361(11) -0.0093(10) -0.0005(8) -0.0066(11) C6 0.0516(15) 0.107(2) 0.0568(15) -0.0252(14) -0.0067(11) -0.0335(14) C7 0.0650(17) 0.0773(17) 0.0718(16) -0.0305(14) 0.0013(13) -0.0332(14) C8 0.0468(12) 0.0549(12) 0.0611(13) -0.0205(10) 0.0130(10) -0.0147(10) C9 0.0671(16) 0.0444(13) 0.1011(19) -0.0199(13) 0.0161(15) -0.0080(12) C10 0.0654(17) 0.0434(13) 0.104(2) 0.0041(12) 0.0062(14) 0.0081(11) C11 0.0444(12) 0.0461(12) 0.0711(14) 0.0012(10) -0.0028(11) -0.0011(9) C12 0.0306(9) 0.0499(10) 0.0389(10) -0.0118(8) 0.0079(7) -0.0074(8) C13 0.0507(13) 0.0457(11) 0.0521(12) 0.0044(9) -0.0269(10) 0.0015(9) C14 0.0755(18) 0.0652(15) 0.0634(16) -0.0008(12) -0.0245(13) 0.0152(13) C15 0.087(2) 0.100(2) 0.0716(19) -0.0089(16) -0.0226(16) 0.0305(18) C16 0.0617(17) 0.119(2) 0.0647(17) 0.0100(17) -0.0082(13) 0.0080(17) C17 0.0631(17) 0.0791(18) 0.0612(16) 0.0135(13) -0.0192(12) -0.0095(13) C18 0.0491(12) 0.0542(12) 0.0530(13) 0.0083(10) -0.0229(10) -0.0049(10) C19 0.0566(13) 0.0445(11) 0.0562(13) 0.0069(10) -0.0239(10) -0.0023(10) C20 0.0847(18) 0.0449(12) 0.0792(17) 0.0046(12) -0.0222(14) -0.0022(12) C21 0.102(2) 0.0590(16) 0.099(2) -0.0123(15) -0.0273(18) 0.0121(16) C22 0.085(2) 0.093(2) 0.0757(19) -0.0151(16) -0.0130(15) 0.0285(17) C23 0.0638(16) 0.0795(18) 0.0657(16) 0.0062(13) -0.0115(12) 0.0064(13) C24 0.0525(13) 0.0503(12) 0.0520(12) 0.0049(10) -0.0228(10) 0.0017(10) C25 0.0611(15) 0.0533(12) 0.0631(14) 0.0128(10) -0.0278(11) -0.0192(11) C26 0.0533(14) 0.0478(11) 0.0595(14) 0.0113(10) -0.0192(10) -0.0113(10) C27 0.0497(12) 0.0354(9) 0.0458(11) -0.0014(8) -0.0107(9) -0.0003(8) C28 0.0640(16) 0.0581(14) 0.0803(17) -0.0001(12) -0.0212(13) 0.0158(12) C29 0.0519(16) 0.089(2) 0.121(3) -0.0065(18) 0.0033(16) 0.0192(14) C30 0.0650(17) 0.0867(19) 0.092(2) 0.0054(16) 0.0275(15) 0.0106(14) C31 0.0630(15) 0.0594(12) 0.0520(13) 0.0045(10) 0.0081(11) 0.0020(11) C32 0.0444(11) 0.0360(9) 0.0406(10) 0.0001(7) -0.0032(8) -0.0021(8) C33 0.0439(11) 0.0355(9) 0.0404(10) 0.0009(7) -0.0018(8) -0.0008(8) C34 0.0524(13) 0.0517(12) 0.0556(13) 0.0080(9) -0.0081(10) 0.0036(10) C35 0.0494(14) 0.0731(16) 0.0937(19) 0.0096(14) -0.0068(13) 0.0144(12) C36 0.0582(16) 0.0842(18) 0.098(2) 0.0003(16) 0.0229(14) 0.0110(14) C37 0.0783(18) 0.0657(15) 0.0593(14) -0.0005(12) 0.0228(13) -0.0008(13) C38 0.0525(12) 0.0388(10) 0.0430(11) -0.0018(8) 0.0015(9) -0.0022(9) C39 0.0914(17) 0.0420(11) 0.0343(11) 0.0018(8) -0.0132(10) -0.0104(11) C40 0.0589(13) 0.0443(11) 0.0398(11) -0.0029(9) -0.0071(9) -0.0070(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu5 O3 1.9050(14) . ? Cu5 O1 1.9049(12) . ? Cu5 N2 2.0141(16) . ? Cu5 N1 2.0171(15) . ? O1 C26 1.273(2) . ? O2 C26 1.220(2) . ? O3 C40 1.276(2) . ? O4 C40 1.218(2) . ? N1 C2 1.325(2) . ? N1 C1 1.361(2) . ? N2 C11 1.326(3) . ? N2 C12 1.357(2) . ? N3 C13 1.375(3) . ? N3 C24 1.383(3) . ? N3 C25 1.452(2) . ? N4 C27 1.383(2) . ? N4 C38 1.383(2) . ? N4 C39 1.443(2) . ? C1 C5 1.398(3) . ? C1 C12 1.421(3) . ? C2 C3 1.403(3) . ? C3 C4 1.362(4) . ? C4 C5 1.399(3) . ? C5 C6 1.435(3) . ? C6 C7 1.335(4) . ? C7 C8 1.422(3) . ? C8 C12 1.404(3) . ? C8 C9 1.402(3) . ? C9 C10 1.352(3) . ? C10 C11 1.392(3) . ? C13 C14 1.397(3) . ? C13 C18 1.408(3) . ? C14 C15 1.366(4) . ? C15 C16 1.393(4) . ? C16 C17 1.387(4) . ? C17 C18 1.385(3) . ? C18 C19 1.443(3) . ? C19 C20 1.393(3) . ? C19 C24 1.413(3) . ? C20 C21 1.369(4) . ? C21 C22 1.384(4) . ? C22 C23 1.391(4) . ? C23 C24 1.385(3) . ? C25 C26 1.527(3) . ? C27 C28 1.384(3) . ? C27 C32 1.413(2) . ? C28 C29 1.368(4) . ? C29 C30 1.385(4) . ? C30 C31 1.367(3) . ? C31 C32 1.392(3) . ? C32 C33 1.441(3) . ? C33 C34 1.390(3) . ? C33 C38 1.404(2) . ? C34 C35 1.379(3) . ? C35 C36 1.373(3) . ? C36 C37 1.382(4) . ? C37 C38 1.389(3) . ? C39 C40 1.520(3) . ?