#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010555.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_2010555 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 12 _journal_page_last 16 _publ_section_title ; Dimeric copper(II) trimethylsilylacetate adducts with pyridine, 2-methylpyridine, 3-methylpyridine, and quinoline, and a polymeric copper(II) trimethylsilylacetate ; loop_ _publ_author_name 'Nakagawa, Hiroo' 'Kani, Yoshiyuki' 'Tsuchimoto, Masanobu' 'Ohba, Shigeru' 'Matsushima, Hideaki' 'Tokii, Tadashi' _chemical_formula_moiety 'C32 H58 Cu2 N2 O8 Si4' _chemical_formula_sum 'C32 H58 Cu2 N2 O8 Si4' _chemical_formula_iupac ; [Cu2 (C5 H11 O2 Si1)4 (C6 H7 N1)2 ] ; _chemical_formula_weight 838.26 _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 11.148(3) _cell_length_b 11.7550(10) _cell_length_c 10.563(3) _cell_angle_alpha 110.910(10) _cell_angle_beta 117.70(2) _cell_angle_gamma 84.23(2) _cell_volume 1141.3(5) _cell_formula_units_Z 1 _cell_measurement_temperature 297 _exptl_crystal_density_diffrn 1.220 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 .89600(4) -.03538(4) .50817(5) .0465(2) Uij 1.000 Si2 1.18050(10) .29930(10) 1.02210(10) .0742(7) Uij 1.000 Si3 .76650(10) .33460(10) .3148(2) .0769(8) Uij 1.000 O4 1.0200(3) .0260(2) .7293(3) .0610(10) Uij 1.000 O5 1.1962(2) .0846(2) .7147(3) .0620(10) Uij 1.000 O6 .8398(2) .1315(2) .5199(3) .0570(10) Uij 1.000 O7 1.0195(2) .1923(2) .5127(3) .062(2) Uij 1.000 N8 .7301(3) -.0919(3) .5323(4) .058(2) Uij 1.000 C9 1.1389(4) .0758(3) .7875(4) .054(2) Uij 1.000 C10 1.2122(4) .1330(4) .9597(4) .067(2) Uij 1.000 C11 1.2646(6) .3610(5) 1.2363(5) .113(3) Uij 1.000 C12 1.2534(6) .3803(5) .9489(6) .117(4) Uij 1.000 C13 .9930(5) .3121(5) .9406(6) .111(3) Uij 1.000 C14 .9072(4) .2084(3) .5170(4) .052(2) Uij 1.000 C15 .8504(4) .3295(3) .5129(4) .065(2) Uij 1.000 C16 .6929(6) .4841(5) .3239(7) .135(5) Uij 1.000 C17 .8923(6) .3155(7) .2437(7) .150(6) Uij 1.000 C18 .6300(5) .2080(6) .1875(6) .120(4) Uij 1.000 C19 .7183(4) -.0375(4) .6602(5) .070(3) Uij 1.000 C20 .6033(5) -.0598(5) .6707(6) .086(3) Uij 1.000 C21 .5015(5) -.1402(5) .5471(7) .084(4) Uij 1.000 C22 .5120(4) -.1989(4) .4152(7) .084(3) Uij 1.000 C23 .4011(6) -.2842(6) .2733(9) .165(5) Uij 1.000 C24 .6283(4) -.1713(4) .4116(5) .074(3) Uij 1.000 H17A .84963 .31689 .14167 .20 Uiso 1.000 H17B .93293 .23959 .24437 .20 Uiso 1.000 H17C .96183 .38149 .30997 .20 Uiso 1.000 H16A .65020 .48552 .22189 .20 Uiso 1.000 H16B .76380 .54882 .39089 .20 Uiso 1.000 H16C .62750 .49352 .36139 .20 Uiso 1.000 H18A .58723 .20936 .08552 .20 Uiso 1.000 H18B .56403 .21846 .22442 .20 Uiso 1.000 H18C .66803 .13096 .18782 .20 Uiso 1.000 H19 .79132 .01876 .74699 .20 Uiso 1.000 H20 .59516 -.01904 .76263 .20 Uiso 1.000 H21 .42194 -.15717 .55253 .20 Uiso 1.000 H23A .42569 -.31621 .19196 .20 Uiso 1.000 H23B .32243 -.23838 .24698 .20 Uiso 1.000 H23C .38463 -.34758 .30198 .20 Uiso 1.000 H24 .63623 -.20994 .31924 .20 Uiso 1.000 H15A .78502 .34373 .55102 .20 Uiso 1.000 H15B .92322 .39283 .57772 .20 Uiso 1.000 H10A 1.17960 .09147 1.00265 .20 Uiso 1.000 H10B 1.30800 .12497 .99555 .20 Uiso 1.000 H13A .97627 .39691 .97090 .20 Uiso 1.000 H13B .95527 .26971 .97830 .20 Uiso 1.000 H13C .95117 .27651 .83120 .20 Uiso 1.000 H11A 1.24789 .44579 1.26656 .20 Uiso 1.000 H11B 1.36049 .35199 1.27586 .20 Uiso 1.000 H11C 1.22729 .31769 1.27336 .20 Uiso 1.000 H12A 1.23666 .46511 .97917 .20 Uiso 1.000 H12B 1.21236 .34501 .83947 .20 Uiso 1.000 H12C 1.34946 .37241 .99007 .20 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 .0337(2) .0498(3) .0536(3) -.0002(2) .0204(2) .0158(2) Si2 .0781(8) .0670(9) .0558(8) .0053(7) .0289(7) .0085(6) Si3 .0752(8) .0875(10) .0921(10) .0196(7) .0424(8) .0521(8) O4 .056(2) .070(2) .050(2) -.0030(10) .0190(10) .0200(10) O5 .0460(10) .076(2) .054(2) -.0040(10) .0210(10) .0130(10) O6 .0490(10) .055(2) .073(2) .0090(10) .0350(10) .0240(10) O7 .052(2) .051(2) .083(2) .0010(10) .0330(10) .0230(10) N8 .044(2) .060(2) .074(2) .005(2) .030(2) .026(2) C9 .052(2) .047(2) .055(3) .010(2) .018(2) .019(2) C10 .065(3) .071(3) .044(2) .002(2) .012(2) .014(2) C11 .132(4) .098(4) .061(3) .005(3) .037(3) .000(3) C12 .142(5) .085(4) .114(4) -.016(3) .065(4) .026(3) C13 .089(4) .117(4) .099(4) .030(3) .047(3) .019(3) C14 .046(2) .056(3) .041(2) .007(2) .016(2) .010(2) C15 .068(3) .049(2) .076(3) .015(2) .036(2) .024(2) C16 .164(6) .112(5) .158(6) .053(4) .068(5) .090(4) C17 .146(6) .224(8) .168(6) .035(5) .106(5) .119(6) C18 .098(4) .141(5) .102(4) -.001(4) .008(3) .055(4) C19 .063(3) .089(3) .076(3) .009(2) .037(2) .041(3) C20 .073(3) .126(5) .110(4) .024(3) .052(3) .077(4) C21 .056(3) .103(4) .147(5) .025(3) .058(3) .082(4) C22 .046(2) .062(3) .135(5) -.005(2) .038(3) .031(3) C23 .085(4) .111(5) .246(8) -.026(4) .078(5) .017(5) C24 .051(2) .059(3) .102(4) .003(2) .037(2) .020(3) 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_756 2.638(3) yes Cu1 O4 . . 1.971(3) yes Cu1 O5 . 2_756 1.958(3) yes Cu1 O6 . . 1.976(3) yes Cu1 O7 . 2_756 1.973(3) yes Cu1 N8 . . 2.176(3) yes Si2 C10 . . 1.881(5) no Si2 C11 . . 1.875(5) no Si2 C12 . . 1.853(5) no Si2 C13 . . 1.868(6) no Si3 C15 . . 1.875(5) no Si3 C16 . . 1.853(7) no Si3 C17 . . 1.839(7) no Si3 C18 . . 1.861(6) no O4 C9 . . 1.273(5) yes O5 C9 . . 1.240(5) yes O6 C14 . . 1.249(4) yes O7 C14 . . 1.267(5) yes N8 C19 . . 1.334(6) no N8 C24 . . 1.343(5) no C9 C10 . . 1.512(6) no C14 C15 . . 1.505(6) no C19 C20 . . 1.396(6) no C20 C21 . . 1.357(8) no C21 C22 . . 1.371(9) no C22 C23 . . 1.495(8) no C22 C24 . . 1.388(6) no C10 H10A . . .960 no C10 H10B . . .960 no C11 H11A . . .960 no C11 H11B . . .960 no C11 H11C . . .960 no C12 H12A . . .960 no C12 H12B . . .960 no C12 H12C . . .960 no C13 H13A . . .960 no C13 H13B . . .961 no C13 H13C . . .960 no C15 H15A . . .960 no C15 H15B . . .960 no C16 H16A . . .960 no C16 H16B . . .960 no C16 H16C . . .960 no C17 H17A . . .960 no C17 H17B . . .960 no C17 H17C . . .960 no C18 H18A . . .960 no C18 H18B . . .960 no C18 H18C . . .960 no C19 H19 . . .960 no C20 H20 . . .960 no C21 H21 . . .960 no C23 H23A . . .960 no C23 H23B . . .960 no C23 H23C . . .960 no C24 H24 . . .960 no