#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011295.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_2011295 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1090 _journal_page_last 1091 _publ_section_title ; Chloro(2-{[5-(2-hydroxybenzyl-O)-1,5-diazacyclooct-1-yl-N,N']methyl} phenolato-O)cadmium(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Du, Miao' 'Weng, Lin-Hong' 'Leng, Xue-Bing' 'Bu, Xian-He' 'Zhang, Ruo-Hua' _chemical_formula_moiety 'C20 H25 N2 O2 Cd Cl ' _chemical_formula_sum 'C20 H25 Cd Cl N2 O2' _chemical_formula_iupac '[Cd(C20 H25 N2 O2) Cl]' _chemical_formula_weight 473.27 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.7364(11) _cell_length_b 14.0507(13) _cell_length_c 13.5546(13) _cell_angle_alpha 90.00 _cell_angle_beta 105.104(2) _cell_angle_gamma 90.00 _cell_volume 1974.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.592 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_type_symbol Cd1 .37687(2) .128866(16) .079493(18) .03403(9) Uani Cd Cl1 .40651(12) .04902(7) .24262(8) .0676(3) Uani Cl O1 .5672(2) .12613(16) .04044(18) .0409(6) Uani O N2 .1657(3) .19108(18) .0330(2) .0351(7) Uani N O2 .3015(2) .01517(15) -.03674(18) .0430(6) Uani O C21 .0831(3) .0648(2) -.1026(3) .0378(8) Uani C C23 .1864(4) -.0352(2) -.2025(3) .0457(9) Uani C H23A .2590 -.0678 -.2097 .055 Uiso H C6 .1426(4) .2238(2) .1315(3) .0455(9) Uani C H6A .1654 .1724 .1807 .055 Uiso H H6B .0510 .2358 .1205 .055 Uiso H C24 .0739(4) -.0375(3) -.2806(3) .0534(10) Uani C H24A .0705 -.0728 -.3393 .064 Uiso H C5 .2157(4) .3126(2) .1780(3) .0485(10) Uani C H5A .1866 .3649 .1309 .058 Uiso H H5B .1907 .3274 .2401 .058 Uiso H C4 .3608(4) .3102(3) .2038(3) .0451(9) Uani C H4A .3935 .3708 .2340 .054 Uiso H H4B .3912 .2614 .2551 .054 Uiso H C20 .0772(3) .1097(2) -.0031(3) .0428(9) Uani C H20A -.0104 .1313 -.0099 .051 Uiso H H20B .0956 .0609 .0494 .051 Uiso H C26 -.0273(4) .0631(3) -.1843(3) .0504(10) Uani C H26A -.0996 .0974 -.1795 .060 Uiso H C25 -.0320(4) .0120(3) -.2720(3) .0550(11) Uani C H25A -.1071 .0112 -.3250 .066 Uiso H C22 .1918(3) .0151(2) -.1139(3) .0359(8) Uani C N1 .4167(3) .29114(17) .1155(2) .0360(7) Uani N C12 .6295(3) .2036(2) .0172(3) .0360(8) Uani C C11 .6276(3) .2892(2) .0699(3) .0402(9) Uani C C10 .5591(4) .2987(2) .1526(3) .0441(9) Uani C H10A .5901 .2495 .2033 .053 Uiso H H10B .5808 .3598 .1859 .053 Uiso H C1 .3628(4) .3574(2) .0285(3) .0431(9) Uani C H1A .4332 .3842 .0049 .052 Uiso H H1B .3191 .4095 .0526 .052 Uiso H C3 .1444(3) .2686(2) -.0440(3) .0424(9) Uani C H3A .0967 .3195 -.0222 .051 Uiso H H3B .0920 .2443 -.1085 .051 Uiso H C2 .2687(4) .3090(2) -.0606(3) .0438(9) Uani C H2A .3143 .2574 -.0835 .053 Uiso H H2B .2455 .3546 -.1161 .053 Uiso H C13 .6936(4) .1982(3) -.0598(3) .0446(9) Uani C H13A .6939 .1415 -.0951 .054 Uiso H C16 .6918(4) .3665(3) .0425(3) .0591(11) Uani C H16A .6918 .4239 .0766 .071 Uiso H C15 .7556(4) .3613(3) -.0332(4) .0694(13) Uani C H15A .7974 .4144 -.0500 .083 Uiso H C14 .7566(4) .2769(3) -.0835(3) .0563(11) Uani C H14A .8004 .2726 -.1343 .068 Uiso H H20 .381(4) -.054(3) -.044(3) .094(15) Uiso 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 _atom_site_aniso_type_symbol Cd1 .04057(15) .02581(12) .03723(14) .00554(12) .01287(10) .00167(12) Cd Cl1 .1062(10) .0500(6) .0508(6) .0191(6) .0280(6) .0213(5) Cl O1 .0407(14) .0259(12) .0606(16) .0027(11) .0210(11) -.0048(12) O N2 .0414(18) .0314(15) .0382(17) .0065(13) .0204(13) .0032(13) N O2 .0393(15) .0332(13) .0521(16) .0083(11) .0039(12) -.0125(11) O C21 .036(2) .0336(18) .047(2) -.0033(15) .0170(17) .0000(16) C C23 .045(2) .040(2) .054(2) .0001(17) .0149(19) -.0094(18) C C6 .053(2) .045(2) .047(2) .0114(18) .0283(19) -.0004(18) C C24 .056(3) .055(2) .047(2) -.005(2) .009(2) -.010(2) C C5 .067(3) .042(2) .043(2) .0102(19) .028(2) -.0070(18) C C4 .061(3) .040(2) .039(2) .0047(18) .0217(19) -.0065(17) C C20 .038(2) .043(2) .054(2) .0023(16) .0227(17) .0007(17) C C26 .035(2) .048(2) .069(3) -.0019(17) .014(2) -.001(2) C C25 .044(3) .062(3) .051(3) -.005(2) -.0013(19) -.001(2) C C22 .036(2) .0259(17) .046(2) -.0049(15) .0112(17) .0023(16) C N1 .0466(19) .0277(15) .0361(16) .0039(13) .0149(13) -.0030(12) N C12 .031(2) .0347(19) .040(2) .0050(15) .0048(16) .0010(16) C C11 .038(2) .0342(19) .048(2) -.0036(16) .0097(17) -.0071(17) C C10 .051(2) .0339(19) .045(2) -.0015(17) .0085(18) -.0126(17) C C1 .053(2) .0318(19) .049(2) .0063(17) .0203(17) .0048(17) C C3 .046(2) .0386(19) .043(2) .0109(17) .0135(18) .0030(17) C C2 .058(3) .037(2) .039(2) .0090(18) .0175(18) .0147(17) C C13 .044(2) .043(2) .049(2) .0032(18) .0154(18) -.0065(18) C C16 .058(3) .040(2) .084(3) -.009(2) .026(2) -.020(2) C C15 .068(3) .051(3) .102(4) -.014(2) .045(3) -.002(3) C C14 .054(3) .057(3) .067(3) .001(2) .033(2) .002(2) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1 O1 . 2.241(2) yes Cd1 O2 . 2.242(2) yes Cd1 N1 . 2.347(3) yes Cd1 N2 . 2.357(3) yes Cd1 Cl1 . 2.4253(10) yes O1 C12 . 1.357(4) no N2 C3 . 1.484(4) no N2 C20 . 1.485(4) no N2 C6 . 1.492(4) no O2 C22 . 1.356(4) no C21 C26 . 1.396(5) no C21 C22 . 1.402(5) no C21 C20 . 1.505(5) no C23 C22 . 1.382(4) no C23 C24 . 1.384(5) no C6 C5 . 1.521(5) no C24 C25 . 1.363(5) no C5 C4 . 1.505(5) no C4 N1 . 1.497(4) no C26 C25 . 1.378(5) no N1 C10 . 1.484(4) no N1 C1 . 1.496(4) no C12 C13 . 1.394(5) no C12 C11 . 1.401(4) no C11 C16 . 1.388(5) no C11 C10 . 1.498(5) no C1 C2 . 1.518(5) no C3 C2 . 1.520(5) no C13 C14 . 1.377(5) no C16 C15 . 1.376(6) no C15 C14 . 1.370(5) no