Long Tang

Crystal structure of 3-pyrid-4-ylbenzoic acid, C12H9NO2

C,2H9N02, orthorhombic, Pbca (no. 61), a = 13.828(2) Â, b = 7.010(1) Kc= 19.472(3)Â, V= 1887.6 Â, Z= 8, Rgt(F) = 0.043, wRteffF) = 0.119, T= 291 K. Source of material All available solvents and starting materials of analytical grade were obtained from commercial sources and used without further purification. A mixture of Co(C104)2 · 6H2O (0.20 mmol), 2,2bipyridine (0.20 mmol), 3-pyrid-4-ylbenzoic acid (0.20 mmol) and water (10 ml) was stirred for 20 min. The mixture was then transfeiTed to a 25 ml Teflon-lined autoclave and kept at433 Κ for 72 h under autogenous pressure. After the mixture was cooled to room temperature slowly, the targeted Co(II) complex was not synthesized, but colorless block-shaped single crystals of the title compound suitable for X-ray analysis were obtained. Discussion Weak intermolecular interactions play an important role in the formation of supramolecular structures and crystal engineering [ 1 -3]. Especially those realized by hydrogen bonding a field with a rapid growth due to their special physical properties and potential application in functional materials [4-5]. Furthermore, organic crystals built from acid-base complexes have received considerable attention in the predictable assembly of supramolecular architectures [6]. The title crystal structure consists of asymmetric 3-pyrid-4ylbenzoic acid molecules. The phenyl ring and pyridyl ring are Table 3. Atomic coordinates and displacement parameters (in Â). Table 1. Data collection and handling. Crystal: Wavelength: MDifiractometer, scan mode: 20naz· N(hkl)mcasimd, W(AWVique: Criterion for /obs, N(hkl)p: N(param)nfuKd· Programs: colorless block, size 0.09 χ 0.31 χ 0.36 mm Mo Ka radiation (0.71073 Â) 0.97 cm Bruker SMART CCD, φ/ω 50.98° 9877,1754 U s >2 <r(W, 1258 138 SHELXS-97 [7], SHELXL-97 [8], SHELXTL [9] Table 2. Atomic coordinates and displacement parameters (in Â). Atom Site X y ζ Uis0 H(2) 8c 0.1213 -0.1087 0.6964 0.044 H(4) 8c 0.1305 0.3990 0.6027 0.054 H(5) 8c 0.1251 0.5485 0.7078 0.061 H(6) 8c 0.1139 0.3723 0.8072 0.055 H(8) 8c 0.0509 -0.3370 0.4877 0.050 H(9) 8c 0.0473 -0.2002 0.5940 0.046 H(ll) 8c 0.2089 0.2256 0.5196 0.047 H(12) 8c 0.2070 0.0777 0.4155 0.050 H(l) 8c 0.1307 -0.2322 0.8579 0.079 Atom Site U h U22 Un Un U13 Un C(l) 8c 0.1176(1) 0.1136(3) 0.76198(9) 0.040(1) 0.038(1) 0.035(1) 0.0025(8) -0.0018(9) -0.0017(8) C(2) 8c 0.1215(1) 0.0239(3) 0.69847(9) 0.046(1) 0.0315(9) 0.034(1) 0.0015(8) 0.0017(9) -0.0022(8) * Correspondence author (e-mail: yadxgncl@ 126.com)

Crystal structure of bis(2,2':6',2'-terpyridine)zinc(II) dinitrate dihydrate, [Zn(C15H11N3)2][NO3]2 · 2H2O

C30H26N8O8Zn, tetragonal, P42/n (no. 86), a = 8.783(3) Å, c = 19.471(7) Å, V = 1502.0 Å, Z = 2, Rgt(F) = 0.035, wRref(F) = 0.107, T = 298 K. Source of material The title complex was synthesized under hydrothermal conditions. A mixture of Zn(NO3)2 · 6H2O (0.1485 g, 0.5 mmol), 2,2 :6 ,2 -terpyridine (0.0124 g, 0.5 mmol; tpy), 8 ml deionized water was sealed in a Teflon-lined stainless steel vessel (25 ml) and heated at 413 K for 86 h under autogenous pressure, then cooled slowly to room temperature. Colorless block-shaped crystals were obtained by filtration. Experimental details The occupancy factors for nitrate anion and the water molecule are 0.5 due to the disorder. All H atoms attached to C atoms were located from difference Fourier maps and refined using riding rigid bodymodel. ThewaterH atomswere also found and then refined using geometrical restraints. Discussion Coordination complexes based on tridentate terpyridine-type ligands and octahedrally coordinated metal ions are of special interest as they reveal a range of interesting structural and physicochemical properties [1]. Meanwhile notably, 2,2 :6 ,2 -terpyridine-basedmetal complexes have been used in this regard as well as in molecular devices and antitumor reagents [2-4]. In the present article, the structure of a stable zinc complex with two disordered nitrate ions and two water molecule is described. The zinc atom is irregularly six-coordinated by six N atoms from two tpy ligands and presents a distorted octahedral environment. All Znx97N bond lengths are in the range of 2.084(4) Å x96 2.187(2) Å, which is similar to the corresponding bond length previously reported for [ZnN6] (2.186 Å) [5]. The ligands act in a double-tridentate mode, with the coordination planes (defined by the three-bonded N atoms) being perpendicular to each other, subtending dihedral angles of 90.0°. A two-dimensional network is formed by the face-to-face interactions (with centroidcentroid distances of 3.474 Å) of the pyridine ring and Cx96H···O hydrogen bond (2.575 Å). Z. Kristallogr. NCS 222 (2007) 59-60 / DOI 10.1524/ncrs.2007.0022 59

Crystal structure of bis(1,10-phenanthroline)-tartrato-nickel(II) pentahydrate, Ni(C4H4O6)(C12H8N2)2 · 5H2O

C28H30N4NiO11, triclinic, P1 (no. 2), a = 10.228(3) Å, b = 11.695(3) Å, c = 13.304(4) Å, = 88.354(6)°, = 82.168(6)°, = 65.037(5)°, V = 1428.5 Å, Z = 2, Rgt(F) = 0.059, wRref(F) = 0.103, T = 293 K. Source of material A mixture of NiCl2 · 6H2O (0.1 mmol), 2,3-dihydroxybutanedioic acid (0.10mmol), NaOH (0.20mmol), 1,10-phenanthroline (0.20 mmol) and water (10 mL) was stirred for 30 min in air, then sealed in a 25 mL Teflon-lined stainless steel container, which was heated to 130 °C for 72 h. After cooling to room temperature at a rate of 2 K per hour, light-green block crystals were obtained in ca. 40 % yield base on Ni. Experimental details While the hydrogen atoms of all water molecules were located from Fourier difference maps and refined using bond restraints, the other H atoms were fixed at calculated positions and not refined. Discussion During the past decades, polycarboxylates have become one of themost used spacers in the synthesis of compounds that have potential applications as molecular-based magnetic materials, and for the preparation of porous materials that show host-guest behavior [1-5]. However, hydroxypolycarboxylic acids, although important as polycarboxylate ligands, have been seldom used for such preparations. In the title crystal structure the nickel(II) is in a distorted octahedral environment formed by two oxygen atoms (d(Nix97O3 = 2.094(3) Å and d(Nix97O1) = 2.018(3) Å) from one 2,3-dihydroxybutanedicarboxylate dianion ligand and four nitrogen atoms from two 1,10-phenanthroline molecules (figure top). The four Nix97Ndistances fall in the range 2.075(3) Å x96 2.095(3) Å and the Nx96Nix96N angles vary from 79.2(1)° x96 173.1(1)°. The lateral 1,10phenanthroline ligands from adjacent [Ni(C4H4O6)(C12H8N2)2] units are paired to furnish moderately strong stacking interactions (face-face distance of 3.40 Å), which extend the [Ni(C4H4O6)(C12H8N2)2] units into [Ni(C4H4O6)(C12H8N2)2]2 dimers. Through hydrogen bonds (d(O···O) = 2.557(4) Å x96 2.804(8) Å and Ox96H···O = 133° x96 172°), the dimeric [Ni(C4H4O6)(C12H8N2)2]2 units are further connected to give a 3D supramolecular network. Z. Kristallogr. NCS 222 (2007) 61-63 / DOI 10.1524/ncrs.2007.0023 61

Crystal structure of catena-aquatris(1H-imidazole-N)(μ-sulfato)copper(II), Cu(H2O)(C3H4N2)3(SO4)

C9H14Q1N6O5S, monoclinic, P12i/nl (no. 14), a = 11.723(2) Ä, b = 8.651(2) A, c = 13.839(3) Ä, β = 91.703(4)°, V= 1402.8 A, Ζ = 4,R&(F) = 0.046, wRnffF) = 0.133, Τ = 296 Κ. Source of material The title complex was synthesized by mixed solution method. A solution of CuSC>4 · 5H2O (0.125 g, 0.5 mmol) in 10 ml methanol was added to a solution of Ι,Γ-carbonyl-diimidazole (0.081 g, 0.5 mmol) in 10 ml methanol. The reaction mixture was stirred for 2 h at room temperature and then filtered. The filtrate was diffused in ether. After two weeks, blue block-shaped crystals were obtained. Discussion Helical structures have received much attention in coordination chemistry and materials chemistry because helicity is an essential feature of life and also important in advanced materials such as optical devices and asymmetric catalysis [1,2]. Consequently, many single-, doubleand higher-order stranded helical complexes have been generated by self-assembly processes [3,4]. Herein, we report a novel ID helical chain coordination polymer [Cu(C3H4N2)3(H20XS04)]„. In the crystal structure of title compound (figure, top), the Cu(II) atoms are coordinated by three Ν atoms from three different imidazole ligands (d(Cu—Nl) = 1.998(3) Ä, d(Ca—N3) = 1.984(3) A, d(Cu—N5) = 1.997(4) Ä. Imidazole molecules resulted from Ι,Γ-carbonyl-diimidazole which was easily hydrolyzed in methanol solution. Furthermore, three Ο atoms from two sulfato groups (d(Cu—Ol) = 2.003(3) Ä, d(Cu—02A) = 2.534(4) Ä) and one water molecule (d(Cu—Ol) = 2.551(5) Ä) furnish a distorted octahedral environment. The cisoid and transoid bond angles around the Cu atoms fall in the regions of 85.6(2)° 92.1(2)° and 176.6(2)° -178.1(2)°, respectively. Each pair of adjacent Cu (Π) atoms are bridged by a bidentate sulfato group to form a ID single helical chain running along a crystallographic 2 screw axis in b direction with a pitch of the lattice parameter (figure, bottom). Interestingly, the polymeric helical chains possess two types of intrachain hydrogen bonds. One type occurs between coordinating water and uncoordinated sulfato Ο atoms with </(0-0) = 2.714 Ä and ZO-H-O = 144.8°. The other type is between the uncoordinated -NH groups of the imidazole ligands and uncoordinated sulfato Ο atoms with </(N—0) = 2.850 Ä 2.873 Ä and ZN-H-O = 173° -175°. Therefore, the polymeric helical chains are further stabilized by these relatively strong intrachain hydrogen bonds. Through the interchain N-H—Ο and O-H—O hydrogen bonds, neighboring helical chains are interlinked to form the 3D framework. On the other hand, sulfato groups exhibit slight deviation from 7d symmetry {d{S—O) = 1.450(3) Ä 1.479(3) Ä, ZO-S-O = 108.6(2)° 110.9(2)°), due to the influence of sulfato groups joining in coordination. Table 1. Data collection and handling. Crystal: Wavelength: βDifEractometer, scan mode: 20jmxi N(hkl)mt*smi, N(hkl) uaique: Criterion for /oi», N(hkl)p: N(param)nGacA·. Programs: blue rod, size 0.06 χ 0.08 χ 0.22 mm Mo Κα radiation (0.71073 Ä) 17.41 cm -1 Broker SMART CCD, φ/ω 50.18° 6897,2495 /ohe > 2 a(Idx), 1631 199 SHELXS-97 [5], S H E L X I ^ [6] * Correspondence author (e-mail: lllnl832@sina.com) 1 % CU(H20XC3H4N2)3(S04) Tabk 2. Atomic coordinates and displacement parameters (in Ä). Tabk 2. Continued. Atom Site X y ζ i/iso Atom Site X y ζ l/iso H(2A) 4e 0.5787 0.1816 0.5876 0.057 H(3) 4c 0.3881 0.5427 0.6191 0.056 H(4A) 4c 0.6556 1.1432 0.9487 0.066 H(4) 4c 0.6105 1.0158 0.8024 0.066 H(6A) 4c 0.2988 0.9545 0.5952 0.064 H(5) 4c 0.6656 0.9609 1.0800 0.066 H(5A) 4c 0.515(5) 0.493(2) 0.936(4) 0.209 H(6) 4c 0.6316 0.7097 1.0087 0.059 H(5B) 4c 0.401(4) 0.518(6) 0.934(4) 0.209 H(7) 4c 0.4904 0.8747 0.6195 0.054 H(l) 4c 0.6714 0.3345 0.7072 0.052 H(8) 4c 0.1827 0.8613 0.7236 0.070 H(2) Ae 0.4019 0.2995 0.5309 0.063 H(9) 4c 0.3129 0.7167 0.8321 0.058 Tabk 3. Atomic coordinates and displacement parameters (in Ä). Atom Site X y ζ Un i/22 i/33 Ul2 Ul3 t/23 Cu(l) 4c 0.57914(5) 0.65540(7) 0.78070(5) 0.0468(4) 0.0273(4) 0.0538(4) 0.0093(3) -0.0122(3) -0.0129(3) S(l) 4c 0.7583(1) 0.4237(1) 0.89478(9) 0.0414(7) 0.0216(6) 0.0415(7) 0.0012(5) 0.0045(6) -0.0007(5) N(l) 4c 0.5413(3) 0.4833(5) 0.6890(3) 0.036(2) 0.035(2) 0.047(2) -0.002(2) 0.000(2) -0.007(2) N(2) 4c 0.5529(4) 0.2684(5) 0.6080(3) 0.065(3) 0.027(2) 0.051(3) 0.004(2) 0.004(2) -0.014(2) N(3) 4c 0.6126(3) 0.8189(4) 0.8780(3) 0.044(2) 0.024(2) 0.051(3) 0.003(2) -0.001(2) -0.005(2) N(4) 4c 0.6452(4) 1.0452(5) 0.9431(3) 0.063(3) 0.032(3) 0.069(3) -0.012(2) 0.009(2) -0.017(3) N(5) 4c 0.4393(3) 0.7708(5) 0.7372(3) 0.046(3) 0.029(2) 0.044(3) 0.007(2) -0.002(2) -0.008(2) N(6) 4c 0.3232(4) 0.8996(6) 0.6433(3) 0.053(3) 0.053(3) 0.053(3) 0.013(2) -0.003(2) 0.007(2) 0(1) 4c 0.7216(3) 0.5462(4) 0.8261(2) 0.041(2) 0.033(2) 0.045(2) 0.006(2) -0.007(2) -0.001(2) 0(2) 4c 0.8001(3) 0.2913(4) 0.8422(2) 0.048(2) 0.026(2) 0.050(2) 0.008(2) 0.004(2) -0.007(2) 0(3) 4c 0.6625(3) 0.3760(4) 0.9543(3) 0.074(3) 0.037(2) 0.099(3) 0.007(2) 0.054(2) 0.004(2) 0(4) 4c 0.8479(3) 0.4885(4) 0.9583(2) 0.076(2) 0.031(2) 0.047(2) -0.007(2) -0.018(2) 0.003(2) 0(5) 4c 0.4598(6) 0.5072(9) 0.9009(5) 0.134(6) 0.117(6) 0.169(6) -0.029(5) 0.053(5) -0.010(5) q i ) 4c 0.6028(4) 0.3574(6) 0.6748(4) 0.043(3) 0.031(3) 0.056(3) 0.004(2) -0.005(3) -0.011(3) C(2) 4c 0.4540(5) 0.3373(6) 0.5770(4) 0.052(3) 0.046(4) 0.059(4) -0.004(3) -0.010(3) -0.019(3) C(3) 4c 0.4466(4) 0.4707(6) 0.6260(4) 0.042(3) 0.042(3) 0.056(3) 0.002(3) -0.006(3) -0.010(3) C(4) 4c 0.6208(5) 0.9693(7) 0.8626(4) 0.076(4) 0.041(4) 0.049(3) -0.002(3) 0.009(3) 0.001(3) C(5) 4c 0.6510(5) 0.9406(7) 1.0148(4) 0.068(4) 0.042(4) 0.055(3) -0.005(3) -0.008(3) -0.006(3) C(6) 4c 0.6319(4) 0.8029(6) 0.9752(4) 0.061(4) 0.034(3) 0.051(3) -0.004(3) -0.005(3) -0.001(3) C(7) 4c 0.4301(4) 0.8521(6) 0.6593(4) 0.047(3) 0.040(3) 0.048(3) -0.007(3) 0.005(2) -0.005(3) C(8) 4c 0.2604(5) 0.8462(7) 0.7158(5) 0.045(3) 0.061(4) 0.069(4) 0.014(3) 0.008(3) -0.005(3) C(9) 4c 0.3323(4) 0.7662(7) 0.7753(4) 0.053(3) 0.047(4) 0.046(3) 0.007(3) 0.013(3) -0.008(3) Acknowledgment This project was supported by the Nature Scientific Research Foundation of Shaanxi Provincial Education Office of China (grant no. 05JK155).

Crystal structure of bis(2-hydroxy-2,2-bis(pyridin-2-yl)acetato)nickel(II) methanol solvate, Ni[(C5H4N)2C(OH)COO]2 · CH3OH

C25H22N4N1O7, triclinic, PI (no. 2), α = 8.462(2) Ä, b = 8.514(2) Ä, c = 10.467(2) Ä, α = 79.823(4)°, = 74.813(4)°, y = 76.791(4)°, V= 703.1 Ä, Ζ = 1, Rgt(F) = 0.045, wR^F) = 0.144, Γ = 296 Κ. * Correspondence author (e-mail: lllnl832@sina.com) Source of material The title complex was synthesized by mixed solution method. A solution of Ni(CH3COO)2 · 4H2O (0.106 g, 0.5 mmol) in 10 ml methanol was added to a solution of a-pyridoin (0.115 g, 0.5 mmol) in 10 ml of methanol. The reaction mixture was stirred for 2 h at room temperature and then filtered. The filtrate was kept to diffuse in ether. After two weeks, blue block crystals were obtained. Elemental analysis: found C, 54.63 %; H, 3.99 %; N, 10.17 %; calc. for C25H22N4N1O7 C, 54.68 %; H, 4.04 %; N, 10.20 %. Experimental details The methanol Η atoms could neither be located from Fourier difference maps nor added geometrically due to the strong disorder of the solvent molecule over probably eight positions. The occupancy factors for C and Ο atoms are 0.25 or 0.50. The other Η atoms were located from Fourier difference maps and refined using riding rigid body model. Discussion Coordination complexes of the first transition metal are known to provide the driving force for rearrangement by stabilizing the products, which is very important in multiple biological processes [1,2]. 2,2-pyridoin molecules have been well-investigated by crystallography [3-5]. However, studying on a-pyridoin molecule, a ligand similar to 2,2-pyridyl molecule, is still rare. Herein, we present the synthesis and crystal structure of the rearrangement product of α-pyridoin with Ni(CH3COO)2 · 4H2O. The crystal structure of the title compound consists of neutral Ni[(C5H4N)CC02(0HXC5H4N)]2 entities and uncoordinated disordered methanol molecules, indicating a metal-promoted rearrangement of α-pyridoin to form 2-hydroxy-2,2-di(pyridin-2-yl) acetic acid. Each Ni(ü) atom is six-coordinated and has a approximate octahedral environment (G1N4O2) with the Ni(II) atom at the center of symmetry (figure, top). Within the equatorial plane, the sum of the relative bond angles (Ζ.Ν1-ΝΪ-Ν2 = 85.4(1)° and Ζ.Ν2-ΝΪ-Ν1 = 94.6(1)°, symmetry code i: -x,-y,2-z) around Ni(II) atom is 360°. The apical Z-Ol-Cul-Ol bond angle is 180°. The two independent Ni—Ν bond distances are nearly equivalent (2.064(3) Ä and 2.073(3) Ä) and slightly longer than the stronger Ni—Ο bond (2.046(2) A). The pyridine rings in the same ligand are in normal cis-position and the dihedral angle between them is 65.4°. Interestingly, through the intermolecular C-H—Ο bond (3.276 Ä 3.365 A) and π-π interactions between the pyridine rings with a distance of 3.465 A, the adjacent mononuclear units are linked into an extended grid network parallel to the a,b plane. Moreover, the intermolecular O-H—Ο bond (2.879 Ä) further connect the planes into 3D supramolecular architecture with channel (5.625 χ 7.117 Ä; figure, bottom). 86 Ni[(C5H4N)2C(OH)COO]2 · CH3OH Table 1. Data collection and handling. Table 2. Atomic coordinates and displacement parameters (in A). Crystal: blue block, Atom Site X y ζ t/i*, size 0.07 χ 0.20 χ 0.32 mm Wavelength: Mo Ka radiation (0.71073 Ä) H(3) 2i 0.1581 0.0176 0.5219 0.063 μ· 7.36 cm H(l) 2i -0.1121 0.3697 0.9974 0.054 Diffractometer, scan mode: Broker SMART CCD, φ/ω H(2) 2i -0.0970 0.6031 0.8528 0.064 2dmu· 50.2° H(3A) 2i 0.0334 0.5859 0.6284 0.069 WW)**,*TMd, N(hkl)mίφΙ£: 3601,2458 H(4) 2i 0.1394 0.3317 0.5580 0.059 Criterion for /obs, N(hkl)g,: /obs > 2 o(Iabs), 2146 H(8) 2i 0.4777 -0.0851 0.6064 0.057 N(param)nem: 195 H(9) 2i 0.6855 -0.1904 0.7239 0.071 Programs: SHELXS-97 [6], S H E L X I ^ [7] H(10) 2i 0.6129 -0.2156 0.9557 0.067 H(ll) 2i 0.3378 -0.1474 1.0628 0.054 Table 3. Atomic coordinates and displacement parameters (in Ä). Atom Site Occ. X y ζ t/11 I/22 t/33 U12 Ui3 t/23 Ni(l) la 0 0 0 0.0276(3) 0.0338(4) 0.0245(3) -0.0059(2) -0.0042(2) -0.0004(2) N(l) 2i 0.0030(3) 0.2126(3) 0.8684(3) 0.037(1) 0.037(2) 0.032(2) -0.006(1) -0.009(1) -0.003(1) N(2) 2i 0.2467(3) -0.0662(3) 0.9030(3) 0.028(1) 0.043(2) 0.030(1) -0.008(1) -0.008(1) -0.002(1) 0(1) 2i -0.0593(3) -0.0984(3) 0.8580(2) 0.034(1) 0.042(1) 0.028(1) -0.0132(9) -0.0042(9) -0.0010(9) 0(2) 2i -0.0281(3) -0.1103(3) 0.6407(2) 0.054(2) 0.053(2) 0.030(1) -0.021(1) -0.014(1) -0.001(1) 0(3) 2i 0.2201(3) 0.0439(3) 0.5594(2) 0.043(1) 0.062(2) 0.022(1) -0.019(1) -0.0021(9) -0.001(1) C(l) 2i -0.0605(5) 0.3624(4) 0.9079(4) 0.052(2) 0.037(2) 0.045(2) -0.004(2) -0.014(2) -0.005(2) C(2) 2i -0.0520(5) 0.5025(5) 0.8223(4) 0.064(2) 0.032(2) 0.067(3) -0.004(2) -0.028(2) -0.003(2) C(3) 2i 0.0250(6) 0.4922(5) 0.6888(4) 0.080(3) 0.036(2) 0.056(3) -0.016(2) -0.025(2) 0.013(2) C(4) 2i 0.0886(5) 0.3411(4) 0.6473(4) 0.063(2) 0.045(2) 0.039(2) -0.018(2) -0.014(2) 0.009(2) C(5) 2i 0.0768(4) 0.2037(4) 0.7388(3) 0.037(2) 0.038(2) 0.029(2) -0.012(1) -0.010(1) 0.002(1) q6) 2i 0.1498(4) 0.0330(4) 0.6984(3) 0.031(2) 0.042(2) 0.022(2) -0.010(1) -0.004(1) 0.001(1) C(7) 2i 0.2892(4) -0.0482(4) 0.7692(3) 0.032(2) 0.040(2) 0.032(2) -0.012(1) -0.006(1) -0.001(1) m 2i 0.4517(4) -0.0957(5) 0.6991(4) 0.036(2) 0.063(2) 0.035(2) -0.006(2) 0.002(1) -0.002(2) q9) 2i 0.5752(5) -0.1592(6) 0.7690(4) 0.029(2) 0.085(3) 0.052(2) 0.002(2) -0.002(2) -0.004(2) qio) 2i 0.5319(5) -0.1755(6) 0.9067(4) 0.033(2) 0.078(3) 0.052(2) 0.004(2) -0.017(2) -0.005(2) qi i ) 2i 0.3673(4) -0.1315(5) 0.9701(4) 0.038(2) 0.059(2) 0.034(2) -0.004(2) -0.011(2) -0.002(2) qi2) 2i 0.0076(4) -0.0677(4) 0.7352(3) 0.032(2) 0.031(2) 0.029(2) -0.004(1) -0.007(1) -0.001(1) 0(4) lb 0.50 Vi Vl Vi 0.16(1) 0.077(9) 0.079(8) -0.007(7) -0.060(8) 0.021(6) 0(5) 2i 0.25 0.403(3) 0.671(2) 0.328(2) 0.25(3) 0.11(2) 0.12(1) -0.09(2) -0.15(2) 0.08(1) qi3) 2i 0.25 0.452(3) 0.636(4) 0.425(3) 0.10(2) 0.07(2) 0.14(3) -0.05(1) -0.03(2) -0.04(2) qi4) 2i 0.25 0.451(3) 0.550(4) 0.398(4) 0.10(2) 0.06(2) 0.17(3) -0.05(2) -0.02(2) -0.02(2) Acknowledgment. Ulis project was supported by the Nature Scientific Research Foundation of Shaanxi Provincial Education Office of China (grant no. 05JK033).