Fe(bipy)(CN)(4)](-) as a versatile building block for the design of heterometallic systems: synthesis, crystal structure, and magnetic properties of PPh(4)[Fe(III)(bipy)(CN)(4)] x H(2)O, [[Fe(III)(bipy)(CN)(4)](2)M(II)(H(2)O)(4)] x 4H(2)O, and [[Fe(III)(bipy)(CN)(4)](2)Zn(II)] x 2H(2)O [bipy = 2,2'-Bipyridine; M = Mn and Zn

The new cyano complexes of formulas PPh(4)[Fe(III)(bipy)(CN)(4)] x H(2)O (1), [[Fe(III)(bipy)(CN)(4)](2)M(II)(H(2)O)(4)] x 4H(2)O with M = Mn (2) and Zn (3), and [[Fe(III)(bipy)(CN)(4)](2)Zn(II)] x 2H(2)O (4) [bipy = 2,2'-bipyridine and PPh(4) = tetraphenylphosphonium cation] have been synthesized and structurally characterized. The structure of complex 1 is made up of mononuclear [Fe(bipy)(CN)(4)](-) anions, tetraphenyphosphonium cations, and water molecules of crystallization. The iron(III) is hexacoordinated with two nitrogen atoms of a chelating bipy and four carbon atoms of four terminal cyanide groups, building a distorted octahedron around the metal atom. The structure of complexes 2 and 3 consists of neutral centrosymmetric [[Fe(III)(bipy)(CN)(4)](2)M(II)(H(2)O)(4)] heterotrinuclear units and crystallization water molecules. The [Fe(bipy)(CN)(4)](-) entity of 1 is present in 2 and 3 acting as a monodentate ligand toward M(H(2)O)(4) units [M = Mn(II) (2) and Zn(II) (3)] through one cyanide group, the other three cyanides remaining terminal. Four water molecules and two cyanide nitrogen atoms from two [Fe(bipy)(CN)(4)](-) units in trans positions build a distorted octahedron surrounding Mn(II) (2) and Zn(II) (3). The structure of the [Fe(phen)(CN)(4)](-) complex ligand in 2 and 3 is close to that of the one in 1. The intramolecular Fe-M distances are 5.126(1) and 5.018(1) A in 2 and 3, respectively. 4 exhibits a neutral one-dimensional polymeric structure containing two types of [Fe(bipy)(CN)(4)](-) units acting as bismonodentate (Fe(1)) and trismonodentate (Fe(2)) ligands versus the divalent zinc cations through two cis-cyanide (Fe(1)) and three fac-cyanide (Fe(2)) groups. The environment of the iron atoms in 4 is distorted octahedral as in 1-3, whereas the zinc atom is pentacoordinated with five cyanide nitrogen atoms, describing a very distorted square pyramid. The iron-zinc separations across the single bridging cyanides are 5.013(1) and 5.142(1) A at Fe(1) and 5.028(1), 5.076(1), and 5.176(1) A at Fe(2). The magnetic properties of 1-3 have been investigated in the temperature range 2.0-300 K. 1 is a low-spin iron(III) complex with an important orbital contribution. The magnetic properties of 3 correspond to the sum of two magnetically isolated spin triplets, the antiferromagnetic coupling between the low-spin iron(III) centers through the -CN-Zn-NC- bridging skeleton (iron-iron separation larger than 10 A) being very weak. More interestingly, 2 exhibits a significant intramolecular antiferromagnetic interaction between the central spin sextet and peripheral spin doublets, leading to a low-lying spin quartet.     

[VO(SeO3)(H2O)2]·0.5H2O

In poly[[diaquaoxido[μ₃‐trioxidoselenato(2−)]vanadium(IV)] hemihydrate], {[VO(SeO₃)(H₂O)₂]·0.5H₂O}_n, the octahedral V(H₂O)₂O₄ and pyramidal SeO₃ building units are linked by V—O—Se bonds to generate ladder‐like chains propagating along the [010] direction. A network of O—H...O hydrogen bonds helps to consolidate the structure. The O atom of the uncoordinated water molecule lies on a crystallographic twofold axis. The title compound has a similar structure to those of the reported phases [VO(OH)(H₂O)(SeO₃)]₄·2H₂O and VO(H₂O)₂(HPO₄)·2H₂O.     

Inorganic-organic hybrids formed by P,P'-diphenylmethylenediphosphinate, pcp2-, with the Cu2+ ion. X-ray crystal structures of [Cu(pcp)(H2O)2] x H2O and [Cu(pcp)(bipy)(H2O)

Weakly coordinated [Cu(pcp)(H2O)n] complexes are formed in aqueous solution, at room temperature, by interaction of P,P'-diphenylmethylene diphosphinic acid (H2pcp) with copper(II) ions. However, heating of the solutions gives rise to the formation of two extended metal-oxygen networks of formulas [Cu(pcp)(H2O)2] x H2O, 1, and [Cu(pcp)(H2O)2], 2. In the presence of 2,2'-bipyridyl (bipy) the diamine derivative [Cu(pcp)(bipy)(H2O)], 4, has been isolated. Complex 1 easily loses water to form a monohydrated derivative [Cu(pcp)H2O], 3, whereas 2 is completely dehydrated after prolonged heating at 150 degrees C, under vacuum. The compounds 1 and 2 have substantially different solid-state structures as shown by X-ray powder diffraction spectra, IR spectra, and thermogravimetric analyses. Consistently, the two complexes cannot be directly interconverted and present different dehydration pathways. Rehydration of these materials in both cases allows quantitative formation of 1. X-ray analysis established that the structure of 1 consists of a corrugated two-dimensional layered polymeric array, where infinite zigzag chains of Cu centers and bridging phenylphosphinate ligands are linked together through strong hydrogen-bonding interactions; the structure of 4 consists of monodimensional polymers, where the hydrogen-bonding interactions play an essential bridging role in the extended architecture. In both structures the metal center displays a five-coordinate environment with approximate square pyramidal geometry, with the pcp ligand acting as bidentate and monodentate in 1 and solely as bidentate in 4. In 1 the coordination sphere is completed through water molecules; in 4, through water and diamine ligands. The thermogravimetric analyses of the complexes are compared with those of the related hybrids [M(pcp)(H2O)3] x H2O, where M = Mn, Co, or Ni, confirming that noncoordinated water molecules also play a basic role in determining the molecular packing.     

Synthesis and structural and magnetic characterization of {[(phen)(2)Ni](2)(micro-P(2)O(7))} . 27H(2)O and {[(phen)(2)Mn](2)(micro-P(2)O(7))} . 13H(2)O: rare examples of coordination complexes with the pyrophosphate ligand

The reaction in water of M(II) [M = Ni or Mn] with 1,10-phenanthroline (phen) and sodium pyrophosphate (Na4P2O7) in a 2:4:1 stoichiometry resulted in the crystallization of dinuclear complexes featuring the heretofore rare bridging pyrophosphate. Single-crystal X-ray diffraction studies revealed the complexes to be {[(phen)2Ni]2(micro-P2O7)} . 27H2O (1) and {[(phen)2Mn]2(micro-P2O7)} . 13H2O (2) where the asymmetric M(phen)2 units are bridged by bis-bidentate pyrophosphate, each metal ion exhibiting a distorted octahedral geometry. The bridging pyrophosphate places adjacent metal centers at 5.031 A in 1 and 4.700 A in 2, and its conformation also gives rise to an intramolecular pi-pi interaction between two adjacent phen ligands. Intermolecular pi-pi interactions between phen ligands from adjacent dinuclear complexes create an ornate 3D network in 1, whereas a 2D sheet results in 2. The hydrophilic nature of the pyrophosphate ligand leads to heavy hydration with the potential solvent-accessible area for 1 and 2 accounting for 45.7% and 26.4% of their unit cell volumes, respectively. Variable-temperature magnetic susceptibility measurements on polycrystalline samples of 1 and 2 revealed net weak intramolecular antiferromagnetic coupling between metal centers in both compounds with J = -3.77 cm(-1) in 1 and J = -0.88 cm(-1) in 2, the Hamiltonian being defined as H = -JSA.SB. The ability of the bis-bidentate pyrophosphate to mediate magnetic interactions between divalent first row transition metal ions is discussed bearing in mind the number and nature of the interacting magnetic orbitals.     

Synthesis and Crystal Structure of a Novel Three-dimensional Cu(II) Compound {[Cu(2,2''-bipy)(C7H4O5S)(H2O)2]·(H2O}n

The title compound, {[Cu(2,2'-bipy)(C7H4O5S)(H2O)2](H2O}n (2,2'-bipy = 2,2'- bipyridine), was synthesized by the hydrothermal reaction of Cu(NO3)2(3H2O, 2,2'-bipyridine and 2-sulphobenzoic acid, and structurally characterized by single-crystal X-ray diffraction analysis. The crystal is of triclinic, space group P with a = 9.21(3), b = 10.17(3), c = 10.77(3) (A), α = 77.017(16), β = 89.80(8), γ = 68.46(7)°, V = 911(5) (A)3, Z = 2, (D/s)max = 0.001, Mr = 473.94, Dc = 1.728 g/cm3, μ(MoKα) = 1.365 mm-1, F(000) = 486, the final R = 0.0246 and wR = 0.0628 for 3809 observed reflections with I > 2σ(I). The mononuclear crystal structure extends into a two-dimensional net- work via hydrogen-bonding interactions and a three-dimensional framework is further formed by means of π-π stacking interactions.     

[{Zn(3-SBA)(2,2''''-bipy)(H2O)2}·H2O]n的合成和晶体结构研究

具有层状结构的无机-有机杂化复合聚合物材料有广泛的应用前景,它引起化学工作者的浓厚兴趣,成为一个热门的研究领域[1～3].众所周知,这类聚合物具有许多特殊的性能,在新功能材料(如选择性催化材料、分子识别材料、超高纯度分离材料、光电材料、新型半导体材料、磁性材料)开发中显示了诱人的应用前景[4～6].类似于有机磷酸化合物,有机磺酸已被报道易同多种金属形成各种各样具有层状或者柱层状的化合物,这些金属包括碱金属、碱土金属、过渡金属及镧系金属[7～9].多种官能团如-NH2、-OH、-COOH和-SO3H一起形成一类新型的无机-有机杂化复合聚合物材料.文献中报道的配体有4-羧基苯磺酸[7]、3,5-二羧基苯磺酸[10]、1,4-苯二磺酸[11].到目前为止,使用3-羧基苯磺酸作为配体的还未见报道,本文使用3-羧基苯磺酸作为配体与ZnSO4·H2O和2,2'-联吡啶反应合成了一个层状Zn配合物.用IR和元素分析对配合物进行了表征,用X-射线单晶衍射测定了该配合物的单晶结构,并对该配合物的荧光性质进行了研究.     

一个新颖的由Zn配合物修饰的Keggin型钴钨酸盐：[Zn(2,2’-bipy)3]3{[Zn(2,2’-bipy)2(H2O)]2 [HCoW12O40] 2 }.H2O

通过水热合成技术,一个新颖的基于Zn配合物修饰的Keggin型钴钨酸的有机-无机杂化化合物：[Zn(2,2’-bipy)3]3{[Zn(2,2’-bipy)2(H2O)]2 [HCoW12O40] 2 }.H2O已经被合成,化合物通过红外光谱、热重分析和单晶X-射线衍射进行了表征。单晶X-射线衍射的结果显示标题化合物是由一个单支撑的{[Zn(2,2’-bipy)2(H2O)]2 [HCoW12O40] 2}6-多阴离子,三个[Zn(2,2’-bipy)3]2+阳离子和一个水分子构成。有趣的是[Zn(1)(2,2’-bipy)3]2+阳离子通过氢键连接在一起形成螺旋链。另外标题化合物在空气中是稳定的,并且在室温下显示了强的荧光。     

一维链状配位聚合物[Zn(bipy)(H2O)2SO4]的合成及晶体结构表征

配位聚合物有迷人的拓扑学结构和不同寻常的物理、化学性质,它们在主客体化学、磁性材料、超导材料、非线性光学材料、催化及生物活性等诸多方面都表现出极好的应用前景,吸引了许多国内外学者投入到这一领域进行研究[1-4]。到目前为止,人们已经制备出了大量的配位聚合物,并对其     

Flux growth of vanadyl pyrophosphate, (VO)(2)P(2)O(7), and spin dimer analysis of the spin exchange interactions of (VO)(2)P(2)O(7) and vanadyl hydrogen phosphate,VO(HPO(4)).0.5H(2)O

Large transparent blue crystals of vanadyl pyrophosphate, (VO)(2)P(2)O(7), were grown from a phosphorus pentoxide flux, and the single-crystal X-ray structure of (VO)(2)P(2)O(7) was determined with high precision. On the basis of spin dimer analysis, we examined the spin exchange interactions of (VO)(2)P(2)O(7) and its precursor VO(HPO(4)).0.5H(2)O. Our analysis of (VO)(2)P(2)O(7) using two high-precision crystal structures shows unambiguously that the V3-V4 chain has a larger spin gap than does the V1-V2 chain and that the super-superexchange (V-O...O-V) interaction is stronger than the superexchange (V-O-V) interaction in the V3-V4 chain while the opposite is true in the V1-V2 chain. Our analysis of VO(HPO(4)).0.5H(2)O reveals that the superexchange interaction must dominate over the super-superexchange interaction, in disagreement with the conclusion from a powder neutron scattering study of VO(DPO(4)).0.5D(2)O.     

Exchange interactions in the three phases of vanadyl pyrophosphate (VO)(2)P(2)O(7)

The magnetic exchange constants of vanadyl pyrophosphate (VO)(2)P(2)O(7) have been calculated on the basis of a combined DFT/broken symmetry approach. The three reported phases, ambient-pressure orthorhombic, ambient-pressure monoclinic, and high-pressure orthorhombic, have been explicitly considered. Calculations have been performed on four types of model clusters extracted from the crystal lattices. The singularity of each phase is clearly reflected through the number and values of exchange parameters. Our results show that the exchange interactions can be described in first approximation within the alternating antiferromagnetic chain model. The largest exchange coupling along the chain occurs through O-P-O bridges. The interchain interactions are much weaker and are of ferromagnetic nature.     

Two New Polyoxovanadate‐supported Transition Metal Complexes: [Zn(en)2][Zn(en)2(H2O)2][{Zn(en)(enMe)}As6V15O42(H2O)]·4H2O and [Zn2(enMe)2(en)3][{Zn(enMe)2}As6V15O42(H2O)]·4H2O

Two novel As‐V‐O cluster supported transition metal complexes, [Zn(en)₂][Zn(en)₂(H₂O)₂][{Zn(en)(enMe)}As₆V₁₅O₄₂(H₂O)]·4H₂O ( 1 ) and [Zn₂(enMe)₂(en)₃][{Zn(enMe)₂}As₆V₁₅O₄₂(H₂O)]·4H₂O ( 2 ), have been hydrothermally synthesized. The single X‐ray diffraction studies reveal that both compounds consist of discrete noncentral polyoxoanions [{Zn(en)(enMe)}As₆V₁₅O₄₂(H₂O)]^4? or [{Zn(enMe)₂}As₆V₁₅O₄₂(H₂O)]^4? cocrystallized with respective zinc coordination complexes. Interestingly, compounds 1 and 2 exhibit the first two polyoxovanadates containing As₈V₁₅O₄₂‐(H₂O)]^6? cluster decorated by only one transition metal complex. Crystal data: 1 , monoclinic, P2₁/n, a = 14.9037(4) Å, b = 18.1243(5) Å, c = 27.6103(7) Å, β = 105.376(6)°, Z = 4; 2 monoclinic, P2₁/n, a = 14.9786(7) Å, b = 33.0534(16) Å, c = 14.9811(5) Å, Z = 4.     

Ca(1)(-)(x)Na(2)(x)Al(2)B(2)O(7): a structure with tunable density of Na(+) vacancies

A series of samples with the composition Ca(1)(-)(x)Na(2)(x)Al(2)B(2)O(7) (0 < x < or = 1) was investigated and a hexagonal structure with unusually large range of homogeneity (at least from x = 0.01 to 0.95) was revealed. The hexagonal phase consists of [Al(2)B(2)O(7)](infinity)(2)(-) lamellae stacked along the c axis, as in CaAl(2)B(2)O(7) and Na(2)Al(2)B(2)O(7). Nevertheless, the configuration and stacking sequence of the [Al(2)B(2)O(7)](infinity)(2)(-) lamellae are different in these three structures. In the hexagonal structure of Ca(1)(-)(x)()Na(2)(x)()Al(2)B(2)O(7), Ca and half Na cations (Na1) statistically occupy the same crystallographic site which is located between the [Al(2)B(2)O(7)](infinity)(2)(-) lamellae, the other half Na cations (Na2) distribute in the planes bisecting the [Al(2)B(2)O(7)](infinity)(2)(-) lamellae. Depending on the composition, the site occupation factor of Na2 site can vary in the same range as x, leading to a tunable density of Na(+) vacancies in the structure. The AlO(4) tetrahedra and BO(3) triangles in the structure tilt in appropriate ways to improve the bond valence sum of Na2 cations which are not sufficiently bonded to the anions.     

{[(n-Bu)2Sn(O2CCH=CHAr)]2O}2的合成、表征和{[(n-Bu)2Sn(O2CCH=CHPh)]2O}2的晶体结构

利用(n-Bu)2SnO与ArCH=CHCO2H反应,合成5个二聚二丁基锡芳基丙烯酸酯氧化物{[(n-Bu)2Sn(O2CCH=CHAr)]2O}2.通过元素分析、红外光谱和核磁共振氢谱对其结构进行了表征.用X射线单晶衍射测定了{[(n-Bu)2Sn-(O2CCH=CHPh)]2O}2 (1)的晶体结构,结果表明,化合物1是以Sn2O2四面体为中心的,中心对称的二聚体结构,内环锡为五配位的畸变三角双锥构型,外环锡为六配位的畸变加帽体三角双锥结构.该化合物属三斜晶系,空间群P1-, a=1.0172(11) nm, b=1.3804(16) nm, c=1.4703(17) nm, α=106.750(18)°, β=105.61(2))°, γ=100.295(18)°, Z=1, V=1.829(4) nm-3, Dc=1.413 g/m3, μ=1.400 mm-1, F(000)=792, R=0.0559, wR=0.1250.     

Comparison of two polymeric transition metal complexes with 1,4‐benzenedicarboxylate ions as bridging ligands, [Co(C8H4O4)(C12H8N2)(H2O)] and [Cu(C8H4O4)(C10H9N3)]·H2O

The title complexes, catena‐poly[[aqua(1,10‐phenanthroline‐κ²N,N′)­cobalt(II)]‐μ‐benzene‐1,4‐di­carboxyl­ato‐κ²O¹:O⁴], [Co(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)], (I), and catena‐poly[[[(di‐2‐pyridyl‐κN‐amine)copper(II)]‐μ‐benzene‐1,4‐di­carboxyl­ato‐κ⁴O¹,O^1′:O⁴,O^4′] hydrate], [Cu(C₈H₄O₄)(C₁₀H₉N₃)]·H₂O, (II), take the form of zigzag chains, with the 1,4‐benzene­di­carboxyl­ate ion acting as an amphimonodentate ligand in (I) and a bis‐bidentate ligand in (II). The Co^II ion in (I) is five‐coordinate and has a distorted trigonal–bipyramidal geometry. The Cu^II ion in (II) is in a very distorted octahedral 4+2 environment, with the octahedron elongated along the trans O—Cu—O bonds and with a trans O—Cu—O angle of only 137.22 (8)°.     

Synthesis, X-ray crystal structure and X-band EPR of [Cu(H(2)O)(2)(imH)(4)] x Sq single crystals

The copper salt [Cu(H(2)O)(2)(imH)(4)] x Sq has been synthesized at room temperature. Crystal structure of the [Cu(H(2)O)(2)(imH)(4)] x Sq (Sq is squarete dianion (C(4)O(4)(2-)) and imH is imidazole (C(3)H(4)N(2))) complexes has been investigated by single-crystal X-ray diffraction analyses and the environment of copper ion has been identified by EPR. The single crystal is triclinic with the space group P1. The unit cell dimensions of the crystals are a=9.317 Angstrom, b=9.958 Angstrom, c=12.130 Angstrom, alpha=69.99 degrees , beta=76.61 degrees and gamma=78.13 degrees . The unit cell contains two molecules. The Cu(II) atom has an octahedral arrangement in which the Cu(II) ion lies on the inversion canter and is coordinated by four imidazole ligands with the equatorial plane and two water molecules with the octahedral axial. The complex shows a normal magnetic moment and the single crystal EPR spectra consist of two sets of four hyperfine lines of copper. The ground wave function of the hole of the Cu(2+) is an admixture of d(x(2) - y(2)) and d(z(2)) states.     

Syntheses and Structures of Two Novel Interdigitated Metal‐Quinolone Complexes: [Cu2(cfH)2(bptc)(H2O)]·4H2O and [Zn2(levofH)2(odpa)]·5.5H2O

Two novel interdigitated metal‐quinolone complexes, namely [Cu₂(cfH)₂(bptc)(H₂O)] · 4H₂O ( 1 ) and [Zn₂(levofH)₂(odpa)] · 5.5H₂O ( 2 ) (bptc = 3,3′,4,4′‐benzophenonetetracarboxylate, cfH = ciprofloxacin, odpa = 4,4′‐oxydiphthalate, levofH = levofloxacin) were synthesized hydrothermally and characterized by elemental analyses, IR spectra, UV/Vis spectra, TG analyses, powder X‐ray diffraction, and single‐crystal X‐ray diffraction. Moreover, solid‐state photoluminescence property of compound 2 was also investigated at room temperature. Compound 1 exhibits a novel interdigitated architecture, which is built from 1D chains with side arms. The structure of compound 2 consists of 1D chains with dangling levofloxacin ligands protruding from both sides of the chain, and these chains are interdigitated with each other to generate a interdigitated framework.     

Synthesis and Crystal Structure of [Cu2（DMF）（H2O）（C7H4NO4）2（C7H3NO4）]2·3.5DMF

A new copper（H） complex [Cu2（DMF）（H2O）（C7H4NO4）2（C7H3NO4）]2-3.5DMF has been synthesized and its structure was determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1^- with a = 10.722（3）, b = 18.170（4）, c = 20.923（7）A,α = 105.297（9）, β = 101.701（10）, γ = 105.74（1）°, V= 3615（1）A^3, Z = 2, C58.50H64.50Cu4N1l.50O3150, Mr = 1686.90, Dc = 1.550 g/cm^3,μ= 1.255 mm^-1, F（000） = 1728.00, T = 150（2） K, the final R = 0.0640 and wR = 0.173 for 11310 observed reflections with I 〉 2σ（I）. In the crystal, each formular unit consists of two dinuclear copper（H） compounds, between which the O-H…O hydrogen bonds exist. Each Cu^Ⅱ cation is six-coordinated in an octahedral geometry. The intermolecular hydrogenbonding interaction leads to a 3-D framework of the title compound.     

Two Heteroleptic Zinc(II) Complexes: [Zn(phen)(C9H15O6)2] and [Zn2(phen)2(H2O)2(C10H16O4)2] · 3H2O

Reactions of a freshly prepared Zn(OH)_2‐2x(CO₃)x · yH₂O precipitate, phenanthroline with azelaic and sebacic acid in CH₃OH/H₂O afforded [Zn(phen)(C₉H₁₅O₄)₂] ( 1 ) and [Zn₂(phen)₂(H₂O)₂(C₁₀H₁₆O₄)₂] · 3H₂O ( 2 ), respectively. They were structurally characterized by X‐ray diffraction methods. Compound 1 consists of complex molecules [Zn(phen)(C₉H₁₅O₄)₂] in which the Zn atoms are tetrahedrally coordinated by two N atoms of one phen ligand and two O atoms of different monodentate hydrogen azelaato groups. Intermolecular C(alkyl)‐H···π interactions and the intermolecular C(aryl)‐H···O and O‐H···O hydrogen bonds are responsible for the supramolecular assembly of the [Zn(phen)(C₉H₁₅O₄)₂] complexes. Compound 2 is built up from crystal H₂O molecules and the centrosymmetric binuclear [Zn₂(phen)₂(H₂O)₂(C₁₀H₁₆O₄)₂] complex, in which two [Zn(phen)(H₂O)]²⁺ moieties are bridged by two sebacato ligands. Through the intermolecular C(alkyl)‐H···O hydrogen bonds and π‐π stacking interactions, the binuclear complex molecules are assembled into layers, between which the lattice H₂O molecules are sandwiched. Crystal data: ( 1 ) C2/c (no. 15), a = 13.887(2), b = 9.790(2), c = 22.887(3)Å, β = 107.05(1)°, U = 2974.8(8)ų, Z = 4; ( 2 ) P1¯ (no. 2), a = 8.414(1), b = 10.679(1), c = 14.076(2)Å, α = 106.52(1)°, β = 91.56(1)°, γ = 99.09(1)°, U = 1193.9(2)ų, Z = 1.