#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008555.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_2008555 _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 ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Nakagawa, Hiroo' 'Kani, Yoshiyuki' 'Tsuchimoto, Masanobu' 'Ohba, Shigeru' 'Hideaki, Matsushima' 'Tokii, Tadashi' _chemical_formula_moiety 'C36 H38 Cu2 N6 O8' _chemical_formula_sum 'C36 H38 Cu2 N6 O8' _chemical_formula_structural '[Cu2 (C6 H6 N O2)4 (C6 H7 N)2]' _chemical_formula_iupac '[Cu2 (C6 H6 N O2)4 (C6 H7 N)2]' _chemical_formula_weight 809.83 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,+z _cell_length_a 10.431(2) _cell_length_b 17.795(3) _cell_length_c 10.685(2) _cell_angle_alpha 90.00 _cell_angle_beta 114.400(10) _cell_angle_gamma 90.00 _cell_volume 1806.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 299 _exptl_crystal_density_diffrn 1.489 _refine_ls_R_factor_obs .052 _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 .93861(5) .00293(4) 1.08759(5) .0406(2) Uij 1.000 O2 .7931(3) -.0647(2) .9599(3) .0530(10) Uij 1.000 O3 .8975(3) -.0671(2) .8140(3) .068(2) Uij 1.000 O4 .8411(3) .0891(2) .9710(4) .058(2) Uij 1.000 O5 .9471(3) .0867(2) .8270(3) .0500(10) Uij 1.000 N6 .5745(4) -.1604(2) .7656(4) .063(2) Uij 1.000 N7 .7164(4) .2305(2) .8556(4) .048(2) Uij 1.000 N8 .8454(4) .0205(2) 1.2368(4) .056(2) Uij 1.000 C9 .7997(5) -.0851(2) .8493(5) .042(2) Uij 1.000 C10 .6910(5) -.1330(2) .7516(5) .049(2) Uij 1.000 C11 .6841(5) -.1571(3) .6282(6) .085(3) Uij 1.000 C12 .5625(6) -.1990(4) .5654(7) .127(3) Uij 1.000 C13 .4967(5) -.2005(3) .6511(6) .089(3) Uij 1.000 C14 .5335(5) -.1515(3) .8785(5) .081(3) Uij 1.000 C15 .8655(4) .1158(2) .8736(4) .041(2) Uij 1.000 C16 .7989(4) .1866(2) .8109(4) .042(2) Uij 1.000 C17 .8117(4) .2248(2) .7058(5) .050(2) Uij 1.000 C18 .7382(5) .2928(2) .6866(5) .048(2) Uij 1.000 C19 .6805(5) .2940(2) .7804(5) .051(2) Uij 1.000 C20 .6715(6) .2146(3) .9663(6) .082(3) Uij 1.000 C21 .9102(6) .0638(4) 1.3451(6) .113(3) Uij 1.000 C22 .8602(8) .0735(4) 1.4452(7) .157(4) Uij 1.000 C23 .7368(7) .0396(4) 1.4293(7) .117(3) Uij 1.000 C24 .6655(5) -.0037(3) 1.3173(5) .070(2) Uij 1.000 C25 .5294(6) -.0411(3) 1.2945(7) .104(3) Uij 1.000 C26 .7249(5) -.0119(3) 1.2242(5) .055(2) Uij 1.000 H11 .75238 -.14682 .59171 .10 Uiso 1.000 H12 .52949 -.22227 .47658 .10 Uiso 1.000 H13 .40985 -.22566 .63465 .10 Uiso 1.000 H14A .45209 -.17041 .88862 .10 Uiso 1.000 H14B .52919 -.09801 .88822 .10 Uiso 1.000 H14C .61199 -.17101 .95652 .10 Uiso 1.000 H17 .86253 .20762 .65400 .10 Uiso 1.000 H18 .72968 .33107 .62033 .10 Uiso 1.000 H19 .62344 .33360 .79123 .10 Uiso 1.000 H20A .61419 .24486 .99736 .10 Uiso 1.000 H20B .75760 .20696 1.04636 .10 Uiso 1.000 H20C .62249 .16756 .94026 .10 Uiso 1.000 H21 .99369 .08984 1.35271 .10 Uiso 1.000 H22 .91229 .10261 1.52613 .10 Uiso 1.000 H23 .69907 .04683 1.49661 .10 Uiso 1.000 H25A .47947 -.07189 1.21544 .10 Uiso 1.000 H25B .46587 -.00169 1.29285 .10 Uiso 1.000 H25C .54757 -.07229 1.37334 .10 Uiso 1.000 H26 .67682 -.04288 1.14505 .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 .0354(2) .0347(2) .0348(2) -.0020(3) .0212(2) -.0023(4) O2 .041(2) .055(2) .037(2) -.014(2) .019(2) -.011(2) O3 .049(2) .061(2) .052(2) -.022(2) .030(2) -.021(2) O4 .057(2) .047(2) .058(2) .012(2) .039(2) .013(2) O5 .047(2) .044(2) .047(2) .009(2) .027(2) .006(2) N6 .049(2) .059(3) .052(3) -.014(2) .024(2) -.008(2) N7 .043(2) .042(2) .043(2) -.001(2) .023(2) .000(2) N8 .048(2) .051(3) .045(2) .000(2) .029(2) -.004(2) C9 .039(3) .034(2) .040(3) .000(2) .015(2) .003(2) C10 .039(2) .043(3) .046(3) -.005(2) .019(2) -.003(2) C11 .052(3) .087(4) .062(4) -.018(3) .029(3) -.033(3) C12 .075(4) .124(6) .086(5) -.039(4) .040(4) -.062(4) C13 .054(3) .081(4) .075(4) -.033(3) .019(3) -.032(3) C14 .056(3) .107(5) .059(4) -.016(3) .035(3) .003(3) C15 .032(2) .039(2) .034(3) -.005(2) .012(2) -.003(2) C16 .034(2) .034(2) .039(3) -.002(2) .018(2) -.005(2) C17 .045(3) .044(3) .044(3) .001(2) .025(2) .000(2) C18 .047(3) .042(3) .041(3) .001(2) .016(2) .005(2) C19 .046(3) .034(2) .050(3) .001(2) .018(2) -.003(2) C20 .082(4) .058(3) .074(4) .010(3) .058(3) .001(3) C21 .079(4) .104(5) .081(4) -.034(4) .053(4) -.044(4) C22 .121(6) .155(7) .083(5) -.040(5) .069(5) -.071(5) C23 .098(5) .113(5) .089(5) .003(4) .076(4) -.012(4) C24 .062(3) .054(3) .075(3) .011(3) .047(3) .011(4) C25 .073(4) .088(4) .128(6) .009(3) .072(4) .020(4) C26 .049(3) .049(3) .053(3) .007(2) .030(2) .007(2) 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 . 3_757 2.6710(10) yes Cu1 O2 . . 1.975(4) yes Cu1 O3 . 3_757 1.962(4) yes Cu1 O4 . . 1.973(4) yes Cu1 O5 . 3_757 1.975(4) yes Cu1 N8 . . 2.206(4) yes O2 C9 . . 1.265(6) yes O3 C9 . . 1.267(6) yes O4 C15 . . 1.261(6) yes O5 C15 . . 1.262(6) yes N6 C10 . . 1.373(6) no N6 C13 . . 1.358(7) no N6 C14 . . 1.445(7) no N7 C16 . . 1.385(6) no N7 C19 . . 1.347(6) no N7 C20 . . 1.468(7) no N8 C21 . . 1.321(8) no N8 C26 . . 1.338(6) no C9 C10 . . 1.457(7) no C10 C11 . . 1.360(8) no C11 C12 . . 1.382(9) no C12 C13 . . 1.353(9) no C15 C16 . . 1.461(6) no C16 C17 . . 1.366(6) no C17 C18 . . 1.401(7) no C18 C19 . . 1.365(7) no C21 C22 . . 1.381(9) no C22 C23 . . 1.367(10) no C23 C24 . . 1.358(9) no C24 C25 . . 1.495(8) no C24 C26 . . 1.379(7) no C11 H11 . . .961 no C12 H12 . . .960 no C13 H13 . . .960 no C14 H14A . . .960 no C14 H14B . . .961 no C14 H14C . . .960 no C17 H17 . . .961 no C18 H18 . . .960 no C19 H19 . . .960 no C20 H20A . . .961 no C20 H20B . . .960 no C20 H20C . . .960 no C21 H21 . . .960 no C22 H22 . . .961 no C23 H23 . . .960 no C25 H25A . . .960 no C25 H25B . . .960 no C25 H25C . . .960 no C26 H26 . . .960 no