#------------------------------------------------------------------------------ #$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006443.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_2006443 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1222 _journal_page_last 1224 _publ_section_title ; The Dimeric Complex {2,2'-[2,2-Dimethyl-1,3-propanediylbis(amino methyl)]diphenolato-N,N',O,O'}copper(II) Ethanol Solvate ; loop_ _publ_author_name 'Hsueh-Hua Yao' 'Bor-Hann Chen' 'Jem-Mau Lo' 'Fen-Ling Liao' _chemical_formula_moiety '[Cu (C19 H24 N2 O2 ) ]2 , 2C2 H6 O ' _chemical_formula_sum 'C21 Cu H30 N2 O3' _chemical_formula_weight 422.0 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1-y,-z' 'x,y,1+z' 'x,1-y,1-z' _cell_length_a 9.951(2) _cell_length_b 10.877(2) _cell_length_c 11.156(2) _cell_angle_alpha 68.20(2) _cell_angle_beta 66.68(2) _cell_angle_gamma 88.39(2) _cell_volume 1019.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.375 _refine_ls_R_factor_obs .0378 _refine_ls_wR_factor_obs .0475 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 .12391(4) .46023(3) .05750(3) .0438(2) O1 .1245(2) .5291(2) -.1308(2) .0462(9) O2 .1670(3) .2913(2) .0386(2) .0520(10) O3 .1196(3) .2810(3) .8059(3) .086(2) N1 .1774(3) .6469(2) .0433(3) .0480(10) N2 .1003(3) .3910(2) .2588(3) .0480(10) C1 .2438(3) .6160(3) -.2364(3) .0460(10) C2 .3225(4) .5970(3) -.3621(3) .0540(10) C3 .4461(4) .6846(4) -.4686(4) .065(2) C4 .4963(4) .7905(4) -.4509(4) .075(2) C5 .4181(4) .8139(3) -.3293(4) .063(2) C6 .2914(3) .7286(3) -.2219(3) .0490(10) C7 .1963(4) .7565(3) -.0950(3) .0520(10) C8 .3075(4) .6530(3) .0742(4) .057(2) C9 .2812(4) .5696(3) .2288(4) .058(2) C10 .2368(4) .4201(3) .2721(4) .059(2) C11 .0422(4) .2454(3) .3335(3) .0520(10) C12 .1517(3) .1620(3) .2727(3) .0470(10) C13 .1947(4) .0570(3) .3606(3) .057(2) C14 .2914(4) -.0228(3) .3077(4) .064(2) C15 .3451(4) .0042(3) .1649(4) .066(2) C16 .3037(4) .1095(3) .0745(4) .057(2) C17 .2063(3) .1907(3) .1270(3) .0490(10) C18 .1668(5) .6240(4) .3275(4) .076(2) C19 .4307(5) .5813(4) .2366(5) .086(2) C20 .0866(5) .1078(4) .7382(5) .082(2) C21 .1505(5) .1530(4) .8149(4) .079(2) H1 .08930 .65930 .12280 .08 H2 .03140 .44190 .30720 .08 H3 .15080 .29720 .85010 .08 H2A .28340 .52210 -.36750 .08 H3A .49280 .66260 -.55990 .08 H4A .57010 .84670 -.51400 .08 H5A .45610 .88470 -.31370 .08 H7A .23390 .83980 -.10630 .08 H7B .09590 .77140 -.09320 .08 H8A .35380 .75120 .04520 .08 H8B .39490 .62400 .00340 .08 H10A .24030 .37180 .35850 .08 H10B .32640 .38490 .20980 .08 H11A .02850 .21920 .42490 .08 H11B -.04570 .23210 .32430 .08 H13A .15630 .04200 .46350 .08 H14A .31930 -.09990 .37120 .08 H15A .40330 -.05800 .13560 .08 H16A .34780 .12760 -.04130 .08 H18A .14870 .59140 .40050 .08 H18B .07320 .62510 .32170 .08 H18C .20580 .72250 .30690 .08 H19A .44442 .67628 .22944 .08 H19B .42926 .53573 .31589 .08 H19C .50971 .55118 .16537 .08 H20A .12700 .17920 .64210 .08 H20B -.03280 .09770 .79330 .08 H20C .11770 .02350 .73250 .08 H21A .11280 .09150 .91860 .08 H21B .27690 .15130 .75920 .08 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 .0500(10) .0360(10) .0460(10) -.0110(10) -.0240(10) .0050(10) O1 .0480(10) .0420(10) .0460(10) -.0100(10) -.0220(10) .0020(10) O2 .0650(10) .0410(10) .0540(10) -.0160(10) -.0320(10) .0150(10) O3 .090(2) .094(2) .100(2) -.059(2) -.045(2) .010(2) N1 .056(2) .0410(10) .0470(10) -.0120(10) -.0240(10) .0040(10) N2 .0560(10) .0370(10) .0540(10) -.0170(10) -.0270(10) .0060(10) C1 .044(2) .042(2) .045(2) -.0080(10) -.0220(10) .0060(10) C2 .055(2) .057(2) .050(2) -.0170(10) -.0260(10) .0120(10) C3 .063(2) .070(2) .050(2) -.013(2) -.020(2) .008(2) C4 .058(2) .074(2) .056(2) .003(2) -.014(2) -.009(2) C5 .063(2) .053(2) .061(2) -.005(2) -.029(2) -.007(2) C6 .052(2) .042(2) .046(2) -.0050(10) -.0250(10) .0030(10) C7 .064(2) .036(2) .055(2) -.0100(10) -.031(2) .0050(10) C8 .055(2) .053(2) .061(2) -.0120(10) -.032(2) .0000(10) C9 .069(2) .045(2) .063(2) -.0130(10) -.038(2) -.0020(10) C10 .071(2) .045(2) .070(2) -.0150(10) -.045(2) .0050(10) C11 .059(2) .040(2) .049(2) -.0100(10) -.0220(10) -.0010(10) C12 .050(2) .0360(10) .054(2) -.0100(10) -.0250(10) .0030(10) C13 .064(2) .041(2) .062(2) -.0090(10) -.033(2) -.0010(10) C14 .071(2) .042(2) .081(3) -.010(2) -.045(2) .011(2) C15 .062(2) .042(2) .092(3) -.019(2) -.036(2) .0150(10) C16 .055(2) .045(2) .067(2) -.0200(10) -.024(2) .0110(10) C17 .050(2) .039(2) .057(2) -.0140(10) -.0250(10) .0050(10) C18 .106(3) .062(2) .066(2) -.024(2) -.043(2) .008(2) C19 .095(3) .071(2) .103(3) -.013(2) -.072(3) -.004(2) C20 .095(3) .071(2) .094(3) -.037(2) -.050(3) .015(2) C21 .091(3) .080(3) .076(2) -.038(2) -.039(2) .016(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 O1 . . 1.948(2) yes Cu1 O2 . . 1.943(2) yes Cu1 N1 . . 2.046(3) yes Cu1 N2 . . 2.000(3) yes O1 Cu1 . 2_555 2.291(2) yes O2 C17 . . 1.343(4) yes N1 C7 . . 1.501(4) yes N1 C8 . . 1.474(5) yes N2 C10 . . 1.479(6) yes N2 C11 . . 1.492(4) yes O3 O2 . 1_556 2.857(5) yes O3 N1 . 2_556 3.016(4) yes O1 C1 . . 1.348(3) no O3 C21 . . 1.393(6) no C1 C2 . . 1.400(5) no C1 C6 . . 1.411(5) no C2 C3 . . 1.378(4) no C3 C4 . . 1.377(7) no C4 C5 . . 1.385(6) no C5 C6 . . 1.389(4) no C6 C7 . . 1.495(5) no C8 C9 . . 1.537(5) no C9 C10 . . 1.537(5) no C9 C18 . . 1.521(6) no C9 C19 . . 1.535(7) no C11 C12 . . 1.512(5) no C12 C13 . . 1.386(5) no C12 C17 . . 1.402(5) no C13 C14 . . 1.382(5) no C14 C15 . . 1.377(6) no C15 C16 . . 1.395(5) no C16 C17 . . 1.396(5) no C20 C21 . . 1.462(9) no