#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010549.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_2010549 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 07 _journal_page_last 11 _publ_section_title ; Dimeric copper(II) 3,3-dimethylbutyrate adducts with ethanol, 2-methylpyridine, 3-methylpyridine, 4-methylpyridine and 3,3-dimethylbutyric acid ; _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 'Goto, Masato' 'Kani, Yoshiyuki' 'Tsuchimoto, Masanobu' 'Ohba, Shigeru' 'Matsushima, Hideaki' 'Tokii, Tadashi' _chemical_formula_moiety 'C36 H58 Cu2 N2 O8' _chemical_formula_sum 'C36 H58 Cu2 N2 O8' _chemical_formula_structural 'Cu2 (C6 H11 O2)4 (C6 H7 N1)2' _chemical_formula_iupac '[Cu2 (C6 H11 O2)4 (C6 H7 N1)2 ]' _chemical_formula_weight 773.96 _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 10.040(2) _cell_length_b 18.4680(10) _cell_length_c 11.6490(10) _cell_angle_alpha 90.00 _cell_angle_beta 109.160(10) _cell_angle_gamma 90.00 _cell_volume 2040.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 299 _exptl_crystal_density_diffrn 1.260 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 .41299(3) .04924(2) .43088(3) .04350(10) Uij 1.000 O2 .3671(2) -.02840(10) .3083(2) .0592(8) Uij 1.000 O3 .5119(2) -.11090(10) .4229(2) .0633(9) Uij 1.000 O4 .2787(2) .00710(10) .5031(2) .0586(8) Uij 1.000 O5 .4241(2) -.07520(10) .6191(2) .0568(8) Uij 1.000 N6 .2633(2) .13570(10) .3313(2) .0493(9) Uij 1.000 C7 .4225(3) -.0898(2) .3263(3) .0550(10) Uij 1.000 C8 .3791(3) -.1425(2) .2199(3) .0720(10) Uij 1.000 C9 .2374(3) -.1792(2) .2001(3) .0670(10) Uij 1.000 C10 .1199(4) -.1247(3) .1574(5) .169(3) Uij 1.000 C11 .2397(8) -.2145(3) .3171(5) .225(4) Uij 1.000 C12 .2148(4) -.2374(2) .1029(3) .099(2) Uij 1.000 C13 .3083(3) -.0426(2) .5814(2) .0530(10) Uij 1.000 C14 .1947(3) -.0636(2) .6353(3) .0630(10) Uij 1.000 C15 .2024(3) -.0211(2) .7514(3) .0650(10) Uij 1.000 C16 .0774(4) -.0454(2) .7904(3) .106(2) Uij 1.000 C17 .3401(4) -.0359(3) .8531(3) .110(2) Uij 1.000 C18 .1880(4) .0605(2) .7253(4) .116(2) Uij 1.000 C19 .2110(3) .1752(2) .4049(3) .0770(10) Uij 1.000 C20 .1213(4) .2332(2) .3645(4) .092(2) Uij 1.000 C21 .0843(4) .2515(2) .2446(4) .086(2) Uij 1.000 C22 .1343(3) .2114(2) .1673(3) .068(2) Uij 1.000 C23 .2234(3) .1527(2) .2135(3) .0510(10) Uij 1.000 C24 .2737(4) .1062(2) .1315(3) .0720(10) Uij 1.000 H8A .45017 -.17934 .23356 .20 Uiso 1.000 H8B .37397 -.11634 .14746 .20 Uiso 1.000 H10A .03050 -.14750 .14612 .20 Uiso 1.000 H10B .12060 -.10430 .08182 .20 Uiso 1.000 H10C .13440 -.08670 .21652 .20 Uiso 1.000 H11A .15035 -.23727 .30580 .20 Uiso 1.000 H11B .25825 -.17907 .38070 .20 Uiso 1.000 H11C .31345 -.25017 .33900 .20 Uiso 1.000 H12A .12539 -.26024 .09161 .20 Uiso 1.000 H12B .28889 -.27274 .12851 .20 Uiso 1.000 H12C .21529 -.21614 .02781 .20 Uiso 1.000 H14A .20433 -.11426 .65464 .20 Uiso 1.000 H14B .10403 -.05516 .57564 .20 Uiso 1.000 H16A .08373 -.01855 .86263 .20 Uiso 1.000 H16B .08283 -.09645 .80693 .20 Uiso 1.000 H16C -.00987 -.03505 .72743 .20 Uiso 1.000 H17A .34641 -.00906 .92526 .20 Uiso 1.000 H17B .41731 -.02256 .82596 .20 Uiso 1.000 H17C .34611 -.08666 .87146 .20 Uiso 1.000 H18A .19434 .08728 .79749 .20 Uiso 1.000 H18B .09844 .06968 .66449 .20 Uiso 1.000 H18C .26164 .07588 .69509 .20 Uiso 1.000 H19 .23824 .16195 .48915 .20 Uiso 1.000 H20 .08542 .25957 .41899 .20 Uiso 1.000 H21 .02402 .29248 .21458 .20 Uiso 1.000 H22 .10788 .22415 .08289 .20 Uiso 1.000 H24A .24058 .12491 .05013 .20 Uiso 1.000 H24B .24137 .05790 .13793 .20 Uiso 1.000 H24C .37487 .10680 .16223 .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 .0414(2) .0359(2) .0424(2) .0023(2) .01010(10) -.0010(2) O2 .0660(10) .0460(10) .0460(10) -.0020(10) .0090(10) -.0080(10) O3 .0540(10) .0520(10) .0580(10) .0060(10) .0030(10) -.0170(10) O4 .0500(10) .0600(10) .0590(10) .0030(10) .0210(10) .0090(10) O5 .0510(10) .0450(10) .0690(10) .0020(10) .0240(10) .0110(10) N6 .0480(10) .0420(10) .0480(10) .0050(10) .0060(10) .0020(10) C7 .042(2) .051(2) .050(2) -.0080(10) .0170(10) -.0130(10) C8 .054(2) .067(2) .061(2) .000(2) .015(2) -.027(2) C9 .064(2) .059(2) .053(2) -.011(2) .014(2) -.017(2) C10 .054(3) .131(4) .220(6) .016(3) -.002(3) -.096(4) C11 .319(8) .206(6) .082(3) -.199(6) .060(4) -.028(4) C12 .094(3) .070(2) .084(3) .001(2) -.005(2) -.035(2) C13 .048(2) .043(2) .049(2) -.009(2) .0170(10) -.011(2) C14 .052(2) .057(2) .064(2) -.0100(10) .026(2) -.004(2) C15 .051(2) .064(2) .064(2) -.004(2) .027(2) -.002(2) C16 .084(3) .095(3) .114(3) -.013(2) .067(2) -.002(3) C17 .073(3) .164(4) .062(2) .016(3) .017(2) -.017(3) C18 .120(3) .060(2) .125(3) -.008(2) .079(3) -.016(2) C19 .071(2) .069(2) .066(2) .021(2) .013(2) -.013(2) C20 .086(3) .071(2) .089(3) .033(2) .014(2) -.012(2) C21 .081(3) .061(2) .104(3) .024(2) .011(2) .013(2) C22 .062(2) .063(2) .077(2) .007(2) .008(2) .021(2) C23 .043(2) .046(2) .059(2) -.0060(10) .0090(10) .0100(10) C24 .080(2) .072(2) .055(2) .009(2) .025(2) .010(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_656 2.666(3) yes Cu1 O2 . . 1.969(2) yes Cu1 O3 . 3_656 1.982(2) yes Cu1 O4 . . 1.969(2) yes Cu1 O5 . 3_656 1.967(2) yes Cu1 N6 . . 2.238(3) yes O2 C7 . . 1.251(4) yes O3 C7 . . 1.249(4) yes O4 C13 . . 1.258(4) yes O5 C13 . . 1.254(4) yes N6 C19 . . 1.356(4) no N6 C23 . . 1.335(4) no C7 C8 . . 1.523(5) no C8 C9 . . 1.523(5) no C9 C10 . . 1.505(6) no C9 C11 . . 1.503(7) no C9 C12 . . 1.524(5) no C13 C14 . . 1.522(4) no C14 C15 . . 1.542(5) no C15 C16 . . 1.535(5) no C15 C17 . . 1.521(5) no C15 C18 . . 1.535(5) no C19 C20 . . 1.378(6) no C20 C21 . . 1.365(6) no C21 C22 . . 1.380(6) no C22 C23 . . 1.396(5) no C23 C24 . . 1.491(5) no C8 H8A . . .960 no C8 H8B . . .959 no C10 H10A . . .961 no C10 H10B . . .960 no C10 H10C . . .960 no C11 H11A . . .961 no C11 H11B . . .959 no C11 H11C . . .961 no C12 H12A . . .961 no C12 H12B . . .960 no C12 H12C . . .961 no C14 H14A . . .960 no C14 H14B . . .960 no C16 H16A . . .960 no C16 H16B . . .961 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 . . .961 no C22 H22 . . .960 no C24 H24A . . .960 no C24 H24B . . .960 no C24 H24C . . .960 no