#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007048.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_2007048 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 310 _journal_page_last 313 _publ_section_title ; catena-Poly[[tetrakis(\m-3,5-dinitrobenzoato-O:O')dicopper(II)] bis[(\m-3,5-dinitrobenzoato-O:O')(methanol-O)copper(II)]] ; loop_ _publ_author_name 'H\"okelek*, Tuncer' 'Mert, Y\"uksel' '\"Unalero\(glu, Canan' _chemical_formula_moiety 'C44 H26 N12 O38 Cu4' _chemical_formula_sum 'C44 H26 Cu4 N12 O38' _[local]_cod_chemical_formula_sum_orig 'C44 H26 N12 O38 Cu4' _chemical_formula_iupac '[Cu3 (C7 H3 N2 O6)6 (C1 H4 O1)2]' _chemical_formula_weight 1584.931 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 11.6080(10) _cell_length_b 11.9860(10) _cell_length_c 12.7750(10) _cell_angle_alpha 73.426(7) _cell_angle_beta 71.549(7) _cell_angle_gamma 62.478(7) _cell_volume 1474.7(2) _cell_formula_units_Z 1 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.7846 _refine_ls_R_factor_obs .055 _refine_ls_wR_factor_obs .070 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 .11692(3) .42435(3) .02274(3) 0.0243(8) Cu2 .5 0 0 0.0243(8) O1 .1025(2) .5713(2) .0714(2) 0.0351(5) O2 .0983(2) .3007(2) -.0356(2) 0.0380(6) O3 .3572(3) .7694(3) .1315(4) 0.0989(8) O4 .2758(3) .9727(2) .1044(3) 0.0649(8) O5 -.2103(4) 1.1906(3) .1963(3) 0.1027(7) O6 -.3168(3) 1.1216(3) .1408(3) 0.0600(8) O7 .3113(2) .2924(2) .0563(2) 0.0293(5) O8 .4358(2) .0935(2) .1222(2) 0.0298(5) O9 .3840(4) -.0541(3) .5196(3) 0.0685(8) O10 .2881(4) .0812(3) .6342(2) 0.0773(7) O11 .1108(3) .5299(3) .4980(2) 0.0576(7) O12 .1183(5) .5992(3) .3245(3) 0.1014(8) O13 .1851(2) .4927(2) -.1308(2) 0.0394(6) O14 .0138(2) .3774(2) .1687(2) 0.0398(6) O15 .5762(3) .5327(4) -.3860(3) 0.0799(8) O16 .5633(3) .6595(3) -.5408(3) 0.0735(7) O17 .1392(4) .9171(4) -.6409(3) 0.0925(7) O18 -.0340(3) .8942(4) -.5366(3) 0.0824(8) O19 .3962(2) .1471(2) -.0943(2) 0.0358(6) N1 .2656(3) .8721(3) .1222(3) 0.0532(8) N2 -.2175(3) 1.1097(3) .1630(3) 0.0463(8) N3 .3240(3) .0560(3) .5404(3) 0.0501(9) N4 .1408(3) .5141(3) .4019(3) 0.0501(9) N5 .0820(4) .8689(3) -.5573(3) 0.0583(7) N6 .5138(3) .6126(3) -.4538(3) 0.0538(9) C1 .0033(3) .6753(3) .0671(3) 0.0278(7) C2 .0085(3) .7836(3) .0993(3) 0.0279(7) C3 -.1059(3) .8931(3) .1184(3) 0.0304(7) C4 -.0958(3) .9929(3) .1441(3) 0.0328(8) C5 .0218(3) .9893(3) .1486(3) 0.0371(8) C6 .1335(3) .8787(3) .1277(3) 0.0370(8) C7 .1295(3) .7744(3) .1059(3) 0.0335(8) C8 .3554(3) .2071(3) .1328(3) 0.0250(7) C9 .3129(3) .2359(3) .2505(3) 0.0280(7) C10 .3393(3) .1361(3) .3395(3) 0.0336(8) C11 .2976(3) .1619(3) .4464(3) 0.0352(8) C12 .2312(3) .2855(3) .4697(3) 0.0371(8) C13 .2096(3) .3809(3) .3800(3) 0.0347(8) C14 .2471(3) .3603(3) .2707(3) 0.0316(8) C15 .1094(3) .5774(3) -.1916(3) 0.0297(7) C16 .1738(3) .6320(3) -.3022(3) 0.0311(7) C17 .3115(3) .5955(3) -.3276(3) 0.0366(8) C18 .3688(3) .6509(3) -.4278(3) 0.0404(9) C19 .2985(3) .7385(3) -.5038(3) 0.0429(9) C20 .1626(4) .7716(3) -.4761(3) 0.0413(9) C21 .0992(3) .7202(3) -.3767(3) 0.0363(8) C22 .4213(4) .1851(4) -.2116(3) 0.0482(8) H3 -.189 .900 .114 0.0393* H5 .027 1.059 .165 0.0482* H7 .208 .698 .095 0.0443* H10 .386 .050 .327 0.0431* H12 .203 .302 .544 0.0469* H14 .229 .430 .211 0.0418* H17 .364 .534 -.277 0.0456* H19 .340 .776 -.572 0.0558* H192 .305 .173 -.059 0.0482* H211 .006 .746 -.360 0.0482* H221 .350 .262 -.231 0.0647* H222 .501 .198 -.235 0.0647* H223 .431 .121 -.247 0.0647* 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 .02140(10) .02130(10) .0298(2) -.00700(10) -.00670(10) -.00530(10) Cu2 .0257(2) .0217(2) .0221(2) -.0033(2) -.0078(2) -.0070(2) O1 .0346(9) .0217(8) .0520(10) -.0061(6) -.0195(8) -.0089(8) O2 .0314(9) .0283(9) .0600(10) -.0077(6) -.0158(8) -.0175(8) O3 .0570(10) .059(2) .203(3) -.0150(10) -.0650(10) -.027(2) O4 .0680(10) .0640(10) .088(2) -.0473(7) -.0230(10) -.0070(10) O5 .089(2) .0620(10) .174(2) -.0020(10) -.044(2) -.0790(10) O6 .0470(10) .0420(10) .086(2) -.0040(10) -.0190(10) -.0250(10) O7 .0284(9) .0262(9) .0251(9) -.0023(7) -.0074(7) -.0064(7) O8 .0360(9) .0223(8) .0281(9) -.0035(7) -.0125(7) -.0087(7) O9 .105(2) .0410(10) .050(2) -.0230(10) -.0270(10) .0050(10) O10 .123(2) .076(2) .0260(10) -.036(2) -.0170(10) -.0020(10) O11 .0570(10) .0620(10) .0580(10) -.0203(9) .0010(10) -.0409(9) O12 .168(4) .0320(10) .060(2) -.002(2) -.025(2) -.0130(10) O13 .0350(10) .0400(10) .0340(10) -.0143(8) -.0032(9) .0000(10) O14 .0330(10) .0450(10) .0370(10) -.0180(7) -.0048(9) .0000(10) O15 .0420(10) .094(2) .084(2) -.0290(10) -.0070(10) .006(2) O16 .0590(10) .108(2) .054(2) -.0520(10) .0120(10) -.008(2) O17 .108(2) .119(2) .044(2) -.060(2) -.026(2) .028(2) O18 .068(2) .098(2) .076(2) -.0360(10) -.0370(10) .020(2) O19 .0350(10) .0310(10) .0250(10) .0020(8) -.0077(8) -.0066(8) N1 .0550(10) .0560(10) .069(2) -.0330(9) -.0250(10) -.0080(10) N2 .0530(10) .0350(10) .052(2) -.0140(10) -.0100(10) -.0180(10) N3 .064(2) .054(2) .0320(10) -.0240(10) -.0140(10) .0000(10) N4 .053(2) .0440(10) .051(2) -.0110(10) -.0040(10) -.0280(10) N5 .075(2) .065(2) .040(2) -.0330(10) -.0240(10) .0040(10) N6 .0440(10) .066(2) .054(2) -.0310(10) .0070(10) -.0170(10) C1 .0290(10) .0250(10) .0300(10) -.0118(8) -.0060(10) -.0050(10) C2 .0340(10) .0220(10) .0300(10) -.0132(8) -.0100(10) -.0030(10) C3 .0340(10) .0290(10) .0310(10) -.0147(9) -.0090(10) -.0040(10) C4 .0430(10) .0260(10) .0290(10) -.0130(10) -.0080(10) -.0060(10) C5 .0510(10) .0340(10) .038(2) -.0238(9) -.0140(10) -.0060(10) C6 .0430(10) .0400(10) .039(2) -.0242(9) -.0170(10) .0000(10) C7 .0340(10) .0300(10) .039(2) -.0141(9) -.0110(10) -.0030(10) C8 .0210(10) .0280(10) .0290(10) -.0084(8) -.0062(9) -.0090(10) C9 .0270(10) .0300(10) .0280(10) -.0081(9) -.0080(10) -.0100(10) C10 .0360(10) .0290(10) .034(2) -.0090(10) -.0090(10) -.0080(10) C11 .0390(10) .0390(10) .0280(10) -.0160(10) -.0080(10) -.0060(10) C12 .0350(10) .049(2) .0280(10) -.0150(10) -.0040(10) -.0150(10) C13 .0320(10) .0320(10) .040(2) -.0080(10) -.0050(10) -.0170(10) C14 .0310(10) .0290(10) .0320(10) -.0070(10) -.0090(10) -.0090(10) C15 .0330(10) .0290(10) .0300(10) -.0171(8) -.0010(10) -.0090(10) C16 .0350(10) .0330(10) .0290(10) -.0178(9) -.0030(10) -.0100(10) C17 .0380(10) .0400(10) .033(2) -.0190(10) -.0010(10) -.0090(10) C18 .0420(10) .0470(10) .038(2) -.0250(10) .0020(10) -.0140(10) C19 .055(2) .0520(10) .031(2) -.0340(10) .0020(10) -.0100(10) C20 .056(2) .0470(10) .030(2) -.0270(10) -.0120(10) -.0050(10) C21 .0390(10) .0410(10) .034(2) -.0210(10) -.0060(10) -.0080(10) C22 .057(2) .044(2) .030(2) -.0100(10) -.0120(10) -.0030(10) 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 O1 . . 1.951(3) yes Cu1 O2 . . 1.957(3) yes Cu1 O7 . . 2.169(2) yes Cu1 O13 . . 1.959(2) yes Cu1 O14 . . 1.958(2) yes Cu2 O8 . . 1.933(2) yes Cu2 O19 . . 1.937(2) yes O1 C1 . . 1.248(3) yes O2 C1 . 2_565 1.248(3) no O3 N1 . . 1.203(4) yes O4 N1 . . 1.217(5) yes O5 N2 . . 1.210(6) yes O6 N2 . . 1.209(6) yes O7 C8 . . 1.234(3) yes O8 C8 . . 1.263(3) yes O9 N3 . . 1.238(5) yes O10 N3 . . 1.213(5) yes O11 N4 . . 1.209(5) yes O12 N4 . . 1.194(4) yes O13 C15 . . 1.250(4) no O14 C15 2_565 . 1.240(4) no O15 N6 . . 1.213(5) yes O16 N6 . . 1.192(5) yes O17 N5 . . 1.212(5) yes O18 N5 . . 1.191(5) yes O19 C22 . . 1.410(4) no N1 C6 . . 1.479(6) no N2 C4 . . 1.471(4) no N3 C11 . . 1.465(4) no N4 C13 . . 1.484(5) no N5 C20 . . 1.492(5) no N6 C18 . . 1.474(5) no C1 C2 . . 1.501(6) no C2 C3 . . 1.384(4) no C2 C7 . . 1.386(6) no C3 C4 . . 1.391(6) no C4 C5 . . 1.365(6) no C5 C6 . . 1.381(4) no C6 C7 . . 1.380(6) no C8 C9 . . 1.512(5) no C9 C10 . . 1.385(4) no C9 C14 . . 1.386(5) no C10 C11 . . 1.370(5) no C11 C12 . . 1.389(5) no C12 C13 . . 1.361(4) no C13 C14 . . 1.381(5) no C15 C16 . . 1.495(4) no C16 C17 . . 1.400(5) no C16 C21 . . 1.369(4) no C17 C18 . . 1.380(5) no C18 C19 . . 1.356(5) no C19 C20 . . 1.386(5) no C20 C21 . . 1.383(5) no C3 H3 . . .950(4) no C5 H5 . . .950(4) no C7 H7 . . .950(3) no C10 H10 . . .950(3) no C12 H12 . . .950(4) no C14 H14 . . .950(3) no C17 H17 . . .950(3) no C19 H19 . . .950(3) no C21 H211 . . .950(4) no C22 H221 . . .950(4) no C22 H222 . . .950(5) no C22 H223 . . .950(5) no _cod_database_code 2007048