#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008554.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_2008554 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 882 _journal_page_last 886 _publ_section_title ; A monomeric and a dimeric copper(II) trigonelline adduct with chloride, and a dimeric copper(II) 1-methyl-2-pyrrolecarboxylate adduct with 3-methylpyridine ; loop_ _publ_author_name 'Nakagawa, Hiroo' 'Kani, Yoshiyuki' 'Tsuchimoto, Masanobu' 'Ohba, Shigeru' 'Hideaki, Matsushima' 'Tokii, Tadashi' _chemical_formula_moiety 'C28 H28 Cl2 Cu2 N4 O8 2+, 2Cl 1-, 8H2 O' _chemical_formula_sum 'C28 H44 Cl4 Cu2 N4 O16' _chemical_formula_structural ; (Cu2 (C7 H7 N O2)4 Cl2) 2Cl 8(H2 O) ; _chemical_formula_iupac '[Cu2 Cl2 (C7 H7 N O2)4] Cl2, 8H2 O' _chemical_formula_weight 961.58 _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 10.156(2) _cell_length_b 13.883(2) _cell_length_c 7.7930(10) _cell_angle_alpha 99.400(10) _cell_angle_beta 109.290(10) _cell_angle_gamma 75.570(10) _cell_volume 1000.5(2) _cell_formula_units_Z 1 _cell_measurement_temperature 299 _exptl_crystal_density_diffrn 1.596 _refine_ls_R_factor_obs .043 _refine_ls_wR_factor_obs .043 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_occupancy Cu1 1.09933(3) .46524(2) .90592(3) .02200(10) Uij 1.000 Cl2 1.27978(6) .40018(5) .75449(8) .0404(2) Uij 1.000 Cl3 .78790(10) .12628(8) .33740(10) .1024(6) Uij 1.000 O4 .8605(2) .65110(10) .9511(2) .0344(6) Uij 1.000 O5 1.0214(2) .59580(10) .7995(2) .0320(6) Uij 1.000 O6 .7801(2) .46950(10) .8719(2) .0323(6) Uij 1.000 O7 .9402(2) .41480(10) .7180(2) .0323(6) Uij 1.000 O8 .5049(3) .0994(2) .0386(5) .125(2) Uij 1.000 O9 .7385(4) .1766(2) .7204(4) .138(2) Uij 1.000 O10 .4719(3) .1786(2) .7306(4) .1090(10) Uij 1.000 O11 .9183(3) .0924(3) 1.0188(5) .158(2) Uij 1.000 N12 .8496(2) .8383(2) .4948(3) .0421(9) Uij 1.000 N13 .6196(2) .36000(10) .2518(2) .0272(7) Uij 1.000 C14 .9207(2) .6587(2) .8383(3) .0276(8) Uij 1.000 C15 .8630(2) .7510(2) .7386(3) .0304(8) Uij 1.000 C16 .7727(3) .8324(2) .7959(3) .0470(10) Uij 1.000 C17 .7245(3) .9177(2) .7038(4) .0610(10) Uij 1.000 C18 .7657(3) .9190(2) .5534(4) .0530(10) Uij 1.000 C19 .8867(4) .8394(2) .3265(4) .0650(10) Uij 1.000 C20 .8990(3) .7550(2) .5837(3) .0351(9) Uij 1.000 C21 .8176(2) .4296(2) .7345(3) .0246(8) Uij 1.000 C22 .7031(2) .3982(2) .5714(3) .0244(7) Uij 1.000 C23 .5759(2) .3851(2) .5850(3) .0301(8) Uij 1.000 C24 .4737(2) .3575(2) .4299(3) .0338(9) Uij 1.000 C25 .4966(2) .3457(2) .2638(3) .0313(8) Uij 1.000 C26 .6459(3) .3454(2) .0733(3) .0470(10) Uij 1.000 C27 .7223(2) .3848(2) .4014(3) .0267(8) Uij 1.000 H8A .58643 .10617 .14130 .20 Uiso 1.000 H8B .50243 .12747 -.06680 .20 Uiso .500 H8C .52943 .02787 .03500 .20 Uiso .500 H9A .74201 .14891 .60085 .20 Uiso 1.000 H9B .64971 .16001 .71485 .20 Uiso 1.000 H10A .41679 .24549 .71053 .20 Uiso 1.000 H10B .39909 .14719 .64283 .20 Uiso 1.000 H11A .87520 .13704 .92397 .20 Uiso 1.000 H11B .88140 .07664 1.10717 .20 Uiso .500 H11C 1.00170 .03984 1.02867 .20 Uiso .500 H16 .74389 .82952 .90019 .10 Uiso 1.000 H17 .66317 .97499 .74428 .10 Uiso 1.000 H18 .73426 .97812 .48929 .10 Uiso 1.000 H19A .94657 .78156 .28497 .10 Uiso 1.000 H19B .93327 .89416 .34577 .10 Uiso 1.000 H19C .79847 .85206 .22957 .10 Uiso 1.000 H20 .95916 .69819 .53997 .10 Uiso 1.000 H23 .55971 .39479 .70181 .10 Uiso 1.000 H24 .38625 .34691 .43854 .10 Uiso 1.000 H25 .42543 .32702 .15547 .10 Uiso 1.000 H26A .73362 .35579 .06535 .10 Uiso 1.000 H26B .56982 .38989 -.00455 .10 Uiso 1.000 H26C .64012 .27779 .02575 .10 Uiso 1.000 H27 .80979 .39339 .38980 .10 Uiso 1.000 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 .01740(10) .03050(10) .01720(10) -.00660(10) .00320(10) .00220(10) Cl2 .0303(3) .0502(4) .0370(3) -.0077(3) .0190(3) -.0015(3) Cl3 .1410(10) .0700(10) .0850(10) -.0120(10) .0240(10) .0200(10) O4 .0347(9) .0372(9) .0329(8) -.0047(7) .0105(7) .0110(7) O5 .0302(8) .0351(9) .0325(8) -.0034(7) .0078(7) .0117(7) O6 .0273(8) .0460(10) .0203(7) -.0148(7) .0045(6) -.0030(7) O7 .0223(8) .0442(10) .0245(7) -.0112(7) .0028(6) -.0039(7) O8 .112(2) .107(2) .148(3) -.031(2) .050(2) .006(2) O9 .175(3) .107(3) .126(3) .019(2) .077(3) .042(2) O10 .113(2) .077(2) .101(2) -.021(2) -.004(2) -.012(2) O11 .097(2) .202(4) .126(3) -.004(2) .009(2) -.009(3) N12 .0530(10) .0380(10) .0360(10) -.0110(10) .0110(10) .0090(10) N13 .0280(10) .0350(10) .0180(10) -.0130(10) .0020(10) .0020(10) C14 .0280(10) .0310(10) .0220(10) -.0130(10) -.0010(10) .0020(10) C15 .0320(10) .0310(10) .0290(10) -.0110(10) .0040(10) .0060(10) C16 .056(2) .042(2) .0390(10) -.0060(10) .0190(10) .0060(10) C17 .080(2) .039(2) .055(2) .002(2) .028(2) .0080(10) C18 .071(2) .034(2) .051(2) -.0050(10) .0140(10) .0140(10) C19 .088(2) .068(2) .043(2) -.010(2) .030(2) .0170(10) C20 .0350(10) .0330(10) .0350(10) -.0080(10) .0040(10) .0080(10) C21 .0240(10) .0290(10) .0210(10) -.0100(10) .0020(10) .0050(10) C22 .0220(10) .0270(10) .0220(10) -.0070(10) .0020(10) .0030(10) C23 .0270(10) .0390(10) .0250(10) -.0110(10) .0060(10) .0040(10) C24 .0240(10) .0440(10) .0320(10) -.0150(10) .0070(10) .0010(10) C25 .0250(10) .0380(10) .0280(10) -.0130(10) .0010(10) .0010(10) C26 .050(2) .074(2) .0180(10) -.0260(10) .0100(10) -.0010(10) C27 .0230(10) .0330(10) .0240(10) -.0090(10) .0030(10) .0050(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 Cu1 . 2_767 2.7700(10) yes Cu1 Cl2 . . 2.4130(10) yes Cu1 O4 . 2_767 1.994(2) yes Cu1 O5 . . 1.985(2) yes Cu1 O6 . 2_767 1.989(2) yes Cu1 O7 . . 1.978(2) yes O4 C14 . . 1.255(3) yes O5 C14 . . 1.255(3) yes O6 C21 . . 1.253(3) yes O7 C21 . . 1.256(3) yes N12 C18 . . 1.343(4) no N12 C19 . . 1.483(4) no N12 C20 . . 1.347(4) no N13 C25 . . 1.347(3) no N13 C26 . . 1.475(3) no N13 C27 . . 1.345(3) no C14 C15 . . 1.497(3) no C15 C16 . . 1.381(4) no C15 C20 . . 1.384(3) no C16 C17 . . 1.383(4) no C17 C18 . . 1.372(4) no C21 C22 . . 1.501(3) no C22 C23 . . 1.388(3) no C22 C27 . . 1.378(3) no C23 C24 . . 1.380(4) no C24 C25 . . 1.367(3) no O8 H8A . . .955 no O8 H8B . . .956 no O8 H8C . . .959 no O9 H9A . . .957 no O9 H9B . . .971 no O10 H10A . . .965 no O10 H10B . . .966 no O11 H11A . . .960 no O11 H11B . . .961 no O11 H11C . . .961 no C16 H16 . . .960 no C17 H17 . . .960 no C18 H18 . . .961 no C19 H19A . . .959 no C19 H19B . . .959 no C19 H19C . . .960 no C20 H20 . . .960 no C23 H23 . . .960 no C24 H24 . . .960 no C25 H25 . . .960 no C26 H26A . . .960 no C26 H26B . . .960 no C26 H26C . . .960 no C27 H27 . . .960 no _cod_database_code 2008554