#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010556.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_2010556 _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 'C38 H58 Cu2 N2 O8 Si4 ' _chemical_formula_sum 'C38 H58 Cu2 N2 O8 Si4 ' _chemical_formula_iupac '[Cu2 (C5 H11 O2 Si1)4 (C9 H7 N1)2]' _chemical_formula_weight 910.32 _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 11.298(2) _cell_length_b 11.495(3) _cell_length_c 10.261(3) _cell_angle_alpha 104.03(2) _cell_angle_beta 110.10(2) _cell_angle_gamma 76.99(2) _cell_volume 1199.4(5) _cell_formula_units_Z 1 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.260 _diffrn_ambient_temperature 298 loop_ _atom_site_label _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_type_symbol Cu1 .09339(2) .51565(3) .45752(3) .03655(7) Uani 1.00 Cu Si1 .27760(10) .12685(8) .68140(10) .0748(3) Uani 1.00 Si Si2 .13080(10) .75034(10) .98828(9) .0695(3) Uani 1.00 Si O1 .2044(2) .4123(2) .5940(2) .0529(5) Uani 1.00 O O2 .0466(2) .3836(2) .6612(2) .0554(5) Uani 1.00 O O3 .1126(2) .6567(2) .6133(2) .0561(6) Uani 1.00 O O4 -.0456(2) .6306(2) .6796(2) .0564(5) Uani 1.00 O N1 .2502(2) .5550(2) .3903(2) .0462(5) Uani 1.00 N C1 .1617(2) .3695(2) .6678(2) .0426(5) Uani 1.00 C C2 .2556(3) .2907(3) .7664(3) .0556(7) Uani 1.00 C C3 .1304(9) .0698(6) .6340(10) .238(5) Uani 1.00 C C4 .3970(10) .0418(7) .8090(10) .314(5) Uani 1.00 C C5 .3127(10) .1084(5) .5167(8) .179(3) Uani 1.00 C C6 .0417(2) .6865(2) .6912(3) .0451(6) Uani 1.00 C C7 .0633(3) .7939(3) .8083(3) .0630(8) Uani 1.00 C C8 .2585(7) .6221(5) .9873(5) .141(2) Uani 1.00 C C9 .0030(8) .7020(10) 1.0292(8) .273(5) Uani 1.00 C C10 .1905(8) .8831(6) 1.1173(6) .198(3) Uani 1.00 C C11 .2761(3) .6658(3) .4399(3) .0576(8) Uani 1.00 C C12 .3834(3) .7056(3) .4351(4) .0650(9) Uani 1.00 C C13 .4672(3) .6256(3) .3774(3) .0627(9) Uani 1.00 C C14 .4431(2) .5072(3) .3190(3) .0517(7) Uani 1.00 C C15 .5241(3) .4197(4) .2524(4) .0710(10) Uani 1.00 C C16 .4962(4) .3077(4) .1952(5) .0840(10) Uani 1.00 C C17 .3864(4) .2737(3) .2020(5) .0820(10) Uani 1.00 C C18 .3071(3) .3549(3) .2686(4) .0613(8) Uani 1.00 C C19 .3326(2) .4736(2) .3270(3) .0460(6) Uani 1.00 C H1 .2258 .2976 .8454 .0667 Uiso 1.00 H H2 .3365 .3188 .7989 .0667 Uiso 1.00 H H3 .1064 .0768 .7166 .2851 Uiso 1.00 H H4 .0648 .1160 .5692 .2851 Uiso 1.00 H H5 .1407 -.0139 .5889 .2851 Uiso 1.00 H H6 .3711 .0525 .8911 .3772 Uiso 1.00 H H7 .4080 -.0427 .7678 .3772 Uiso 1.00 H H8 .4775 .0711 .8357 .3772 Uiso 1.00 H H9 .3213 .0240 .4744 .2143 Uiso 1.00 H H10 .2444 .1534 .4535 .2143 Uiso 1.00 H H11 .3909 .1381 .5352 .2143 Uiso 1.00 H H12 -.0167 .8465 .8029 .0756 Uiso 1.00 H H13 .1220 .8363 .7963 .0756 Uiso 1.00 H H14 .2261 .5552 .9172 .1696 Uiso 1.00 H H15 .3257 .6446 .9659 .1696 Uiso 1.00 H H16 .2913 .5988 1.0784 .1696 Uiso 1.00 H H17 -.0658 .7687 1.0299 .3278 Uiso 1.00 H H18 -.0277 .6349 .9588 .3278 Uiso 1.00 H H19 .0367 .6787 1.1202 .3278 Uiso 1.00 H H20 .2248 .8629 1.2100 .2380 Uiso 1.00 H H21 .2560 .9057 1.0932 .2380 Uiso 1.00 H H22 .1216 .9497 1.1159 .2380 Uiso 1.00 H H23 .2181 .7237 .4824 .0692 Uiso 1.00 H H24 .3967 .7883 .4722 .0780 Uiso 1.00 H H25 .5428 .6500 .3766 .0753 Uiso 1.00 H H26 .5999 .4410 .2481 .0850 Uiso 1.00 H H27 .5516 .2498 .1490 .1008 Uiso 1.00 H H28 .3672 .1933 .1599 .0985 Uiso 1.00 H H29 .2338 .3305 .2753 .0736 Uiso 1.00 H 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 .03160(10) .0420(2) .03840(10) -.00332(9) .01314(10) .00920(10) Si1 .0872(7) .0467(5) .0874(7) .0051(4) .0227(5) .0244(4) Si2 .0777(6) .0803(6) .0411(4) -.0118(5) .0188(4) -.0073(4) O1 .0382(8) .0610(10) .0640(10) .0004(7) .0141(8) .0284(9) O2 .0421(8) .0720(10) .0600(10) .0034(8) .0173(8) .0333(10) O3 .0650(10) .0540(10) .0590(10) -.0202(9) .0312(9) -.0010(9) O4 .0519(10) .0620(10) .0570(10) -.0136(8) .0262(9) -.0053(9) N1 .0392(9) .0510(10) .0540(10) -.0035(8) .0203(8) .0140(9) C1 .0420(10) .0400(10) .0420(10) -.0006(8) .0098(9) .0084(9) C2 .0510(10) .060(2) .0500(10) .0040(10) .0080(10) .0230(10) C3 .220(9) .102(5) .42(2) -.090(5) .155(10) -.048(7) C4 .43(2) .133(6) .214(9) .158(8) -.010(10) .063(6) C5 .320(10) .081(3) .158(6) -.022(5) .140(7) -.024(4) C6 .0500(10) .0410(10) .0400(10) -.0038(9) .0113(9) .0069(9) C7 .083(2) .0470(10) .0520(10) -.0130(10) .0180(10) -.0050(10) C8 .191(6) .129(4) .071(3) .059(4) .042(3) .031(3) C9 .142(6) .63(2) .117(5) -.104(9) .029(4) .168(9) C10 .290(10) .108(4) .086(4) -.023(5) -.043(5) -.028(3) C11 .0580(10) .0540(10) .072(2) -.0080(10) .0310(10) .0140(10) C12 .067(2) .059(2) .083(2) -.0210(10) .029(2) .016(2) C13 .0490(10) .083(2) .071(2) -.0180(10) .0210(10) .026(2) C14 .0390(10) .070(2) .0520(10) -.0030(10) .0156(10) .0230(10) C15 .0520(10) .090(2) .083(2) .0010(10) .038(2) .022(2) C16 .065(2) .089(3) .102(3) .005(2) .049(2) .004(2) C17 .077(2) .066(2) .108(3) -.004(2) .050(2) -.004(2) C18 .0480(10) .064(2) .074(2) -.0080(10) .0270(10) .0040(10) C19 .0380(10) .0570(10) .0440(10) -.0018(9) .0126(9) .0150(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 1_555 2_566 2.6650(10) yes Cu1 O1 1_555 1_555 1.969(2) yes Cu1 O2 1_555 2_566 1.965(2) yes Cu1 O3 1_555 1_555 1.973(2) yes Cu1 O4 1_555 2_566 1.959(2) yes Cu1 N1 1_555 1_555 2.274(2) yes Si1 C2 1_555 1_555 1.874(3) no Si1 C3 1_555 1_555 1.792(8) no Si1 C4 1_555 1_555 1.820(7) no Si1 C5 1_555 1_555 1.818(7) no Si2 C7 1_555 1_555 1.885(3) no Si2 C8 1_555 1_555 1.816(5) no Si2 C9 1_555 1_555 1.858(7) no Si2 C10 1_555 1_555 1.846(5) no O1 C1 1_555 1_555 1.259(3) yes O2 C1 1_555 1_555 1.254(3) yes O3 C6 1_555 1_555 1.258(3) yes O4 C6 1_555 1_555 1.251(3) yes N1 C11 1_555 1_555 1.311(4) no N1 C19 1_555 1_555 1.376(3) no C1 C2 1_555 1_555 1.498(3) no C2 H1 1_555 1_555 .960 no C2 H2 1_555 1_555 .960 no C3 H3 1_555 1_555 .960 no C3 H4 1_555 1_555 .961 no C3 H5 1_555 1_555 .960 no C4 H6 1_555 1_555 .958 no C4 H7 1_555 1_555 .959 no C4 H8 1_555 1_555 .964 no C5 H9 1_555 1_555 .960 no C5 H10 1_555 1_555 .960 no C5 H11 1_555 1_555 .960 no C6 C7 1_555 1_555 1.497(4) no C7 H12 1_555 1_555 .960 no C7 H13 1_555 1_555 .960 no C8 H14 1_555 1_555 .960 no C8 H15 1_555 1_555 .960 no C8 H16 1_555 1_555 .960 no C9 H17 1_555 1_555 .960 no C9 H18 1_555 1_555 .959 no C9 H19 1_555 1_555 .960 no C10 H20 1_555 1_555 .960 no C10 H21 1_555 1_555 .960 no C10 H22 1_555 1_555 .960 no C11 C12 1_555 1_555 1.408(4) no C11 H23 1_555 1_555 .960 no C12 C13 1_555 1_555 1.349(4) no C12 H24 1_555 1_555 .960 no C13 C14 1_555 1_555 1.395(4) no C13 H25 1_555 1_555 .960 no C14 C15 1_555 1_555 1.414(4) no C14 C19 1_555 1_555 1.420(3) no C15 C16 1_555 1_555 1.339(6) no C15 H26 1_555 1_555 .960 no C16 C17 1_555 1_555 1.410(5) no C16 H27 1_555 1_555 .960 no C17 C18 1_555 1_555 1.370(4) no C17 H28 1_555 1_555 .960 no C18 C19 1_555 1_555 1.402(4) no C18 H29 1_555 1_555 .960 no