Crystal Structure and Inhibitory Activity against Xanthine Oxidase of Bis(μ_2-chloro)-chloro-(μ-N,N'-(2-pyridylmethylene) Furanmethanoamine Copper(II) Complex

A chloro-bridged dinuclear copper(II) complex with ligand 2-pyridylme-thylene-furfurylamine has been synthesized and characterized by single-crystal X-ray diffraction, and its inhibitory activity on xanthine oxidase (XO) was also evaluated. It crystallizes in the triclinic system, space group P1 with a=8.0441(16), b=8.5663(17), c=10.060(2), α=77.52(3), β= 72.04(3), γ=70.12(3)°, V=615.3(2)3, Z=1, Dc=1.731 g/cm3, F(000)=322, the final R= 0.0401 and wR=0.0934 for 1971 observed reflections with I > 2σ(I). X-ray analysis reveals that the Cu(II) cation is five-coordinated by two N atoms of Schiff base and three Cl anions. The C-H…Cl intermolecular and intramolecular hydrogen bonds connect the molecules to form a three-dimensional network. This copper(II) complex shows more potent inhibitory activity against XO with IC50=3.48 μM than the standard inhibitor allopurinol.     

Crystal Structure and Inhibitory Activity against Xanthine Oxidase of Bis（μ2- chloro）-chloro-（μ-N,N＇-（2-pyridylmethylene） Furanmethanoamine Copper（II） Complex

A chloro-bridged dinuclear copper（H） complex with ligand 2-pyridylme-thylene- furfurylamine has been synthesized and characterized by single-crystal X-ray diffraction, and its inhibitory activity on xanthine oxidase （XO） was also evaluated. It crystallizes in the triclinic system, space group P 1 with a = 8.0441（16）, b = 8.5663（17）, c = 10.060（2）A, α = 77.52（3）, β = 72.04（3）, γ = 70.12（3）°, V = 615.3（2）A^3, Z = 1, Dc = 1.731 g/cm^3, F（000） = 322, the final R = 0.0401 and wR = 0.0934 for 1971 observed reflections with I 〉 2σ（I）. X-ray analysis reveals that the Cu（II） cation is five-coordinated by two N atoms of Schiff base and three Cl anions. The C-H…Cl intermolecular and intramolecular hydrogen bonds connect the molecules to form a three-dimensional network. This copper（II） complex shows more potent inhibitory activity against XO with IC50 = 3.48μM than the standard inhibitor allopurinol.     

A New Dinuclear Cu(Ⅱ) Complex of a Ligand with Benzimidazole Group - Synthesis and Crystal Structure

A new dinuclear copper complex, [Cu(C9H11N3)Cl2]2(C18H22Cl4Cu2N6), has been synthesized and characterized by X-ray structure determination. It crystallizes in the triclinic P-1 space group with a = 7.526(3), b = 9.473(4), c = 9.535(3)(A), α = 117.214(10), β = 108.251(9), γ = 91.560(6)°, V = 562.3(4)(A)3, Z = 1, Mr = 591.30, F(000) = 298, Dc = 1.746 g/cm3, μ(MoKα) = 2.385 mm-1, the final R = 0.0577 and wR = 0.1248 for 2188 unique reflections with 1629 observed ones (Ⅰ＞ 2σ(Ⅰ)). In the title complex, each copper(Ⅱ) atom is located at the center of a distorted trigonal bipyramid of five coordination atoms (two nitrogen and three chlorine atoms). Two copper(Ⅱ) atoms were bridged by two chlorine anions (Cl(2) and Cl(2a)) to form a Cu(Ⅱ)-Cu(Ⅱ) binuclear entity with the distance between two copper(Ⅱ) atoms of 3.398 (A).     

Synthesis and Crystal Structure of a Dinuclear Cu(Ⅱ) Complex [Cu(C13H9N2O)Cl]2·(CH3CN)2 with Ligand 2-Benzimidazol

A new dinuclear copper complex, [Cu(C13H9N2O)Cl]2·(CH3CN)2 (C30H24Cl2Cu2N6O2),has been synthesized and characterized by X-ray structure determination. It crystallizes in the triclinic system, space group P1-, with a = 7.6677(14), b = 9.2375(17), c = 11.227(2) (A), α = 81.338(3),β= 88.173(4), γ = 66.199(3)°, V = 718.9(2) (A)3, Z = 1, Mr = 698.53, F(000) = 354, Dc = 1.613 g/cm3,μ(MoKα) = 1.705 mm-1, the final R = 0.0645 and wR = 0.1364 for 2474 unique reflections with 1809 observed ones (I＞ 2σ(Ⅰ)). In the title complex, each copper(Ⅱ) atom is located at the center of a distorted tetrahedron consisting of four coordinate atoms (one nitrogen atom, two oxygen anions,and one chlorine atom). Two copper(Ⅱ) atoms are bridged by two oxygen anions (O(1) and O(1a)) of two phenolates to form a Cu(Ⅱ)-Cu(Ⅱ) binuclear entity, and the distance between two copper(Ⅱ)atoms is 3.0144(15) (A).     

Synthesis and Crystal Structure of a Dinuclear Complex: Bis[aqua(phen)(4-aba)copper(Ⅱ)nitrate(4-abaH)dihydrate]

The title complex has been obtained by the reaction of copper nitrate trihydrate with 4-abaH (4-abaH = 4-aminobenzonic acid) and phenanthroline in ethanol solution,and its structure was determined by X-ray crystallography with the following data: monoclinic,space group C2/c, Mr = 1266.13, Cu2C52H54N10O20, a = 25.884(5), b = 10.205(2), c = 20.849(4)(A), β= 106.34(3)°, Z = 4, V= 5284.7(18) (A)3, F(000) = 2616, Dc = 1.591 g/cm3, μ = 0.896 mm-1,the final R = 0.0441 and wR = 0.1148 for 4200 observed reflections (I ＞ 2σ(I)). In the molecule of the title complex, the asymmetric unit contains one half molecule. The Cu(Ⅱ) atom is five-coordinated by a terminal water molecule, a bidentate phenanthroline and two monodentate 4-aminobenzoate ligands forming a square pyramidal coordination environment. The two bridging 4-aminobenzoate ligands result in a dinuclear copper(Ⅱ) cluster with a short Cu-Cu distance (3.048 (A)) and a π-πstacking between the adjacent phenanthroline rings (2.96 (A)).     

A Cu(Ⅱ) Complex with IM-MeImz-к2 N,O Mode in [Cu(IM-MeImz)2]·(SCN)2: Synthesis, Crystal Structure and Magnetic Properties

A new copper(Ⅱ) compound with imino nitroxide radicals [Cu(IM-MeImz)2]·(SCN)2 (IM-meImz =2-(5-methylimidazol-4-yl)-4,4,5,5-tetramethyl-2-imidazoline-1-oxyl) has been synthesized and characterized structurally and magnetically. It crystallizes in monoclinic, space group P21/c with a = 9.3604(7), b = 10.3012(7), c = 16.6684(12) (A), β = 105.0290(10)°, V = 1552.25(19)(A)3, C24H34CuN10O2S2, Mr = 622.27, Z = 2, Dc = 1.331 g/cm3, μ(MoKα) = 0.876 mm-1, F(000) =650, the final R = 0.0374 and wR = 0.1079. X-ray analysis demonstrates that the IM-MeImz ligand is coordinated to the copper(Ⅱ) ion as an unusual didentate chelate with a κ2 N(MeImz),O(IM) mode in the complex. The square-planar coordination sites at Cu(Ⅱ) are occupied by two O and two N atoms from the imino nitroxide radicals. The complex molecules are connected as a onedimensional polymer structure by intermolecular interactions. Magnetic measurements show that there are intramolecular antiferromagnetic interactions between the Cu(Ⅱ) ion and radicals.     

A Cu(Ⅱ) Complex with IM-MeImz-к2 N,O Mode in [Cu(IM-MeImz)2]·(SCN)2: Synthesis, Crystal Structure and Magnetic Properties

A new copper(Ⅱ) compound with imino nitroxide radicals [Cu(IM-MeImz)2]·(SCN)2 (IM-meImz =2-(5-methylimidazol-4-yl)-4,4,5,5-tetramethyl-2-imidazoline-1-oxyl) has been synthesized and characterized structurally and magnetically. It crystallizes in monoclinic, space group P21/c with a = 9.3604(7), b = 10.3012(7), c = 16.6684(12) (A), β = 105.0290(10)°, V = 1552.25(19)(A)3, C24H34CuN10O2S2, Mr = 622.27, Z = 2, Dc = 1.331 g/cm3, μ(MoKα) = 0.876 mm-1, F(000) =650, the final R = 0.0374 and wR = 0.1079. X-ray analysis demonstrates that the IM-MeImz ligand is coordinated to the copper(Ⅱ) ion as an unusual didentate chelate with a κ2 N(MeImz),O(IM) mode in the complex. The square-planar coordination sites at Cu(Ⅱ) are occupied by two O and two N atoms from the imino nitroxide radicals. The complex molecules are connected as a onedimensional polymer structure by intermolecular interactions. Magnetic measurements show that there are intramolecular antiferromagnetic interactions between the Cu(Ⅱ) ion and radicals.     

Hydrothermal Synthesis of a 1D Paddle-wheel Cu(Ⅱ)Coordination Polymer {[Cu2(NBDOA)2·(H2O)2]·2(H2O)}n Constructed by Flexible Carboxylic Acid

A 1-D paddle-wheel copper (Ⅱ) coordination polymer constructed by 2-nitrobenzene-1,4-di(oxyacetic) acid has been synthesized by hydrothermal reaction, and its crystal structure was determined by X-ray diffraction. The crystal is of triclinic, space group P-1 with a=7.7257(12), b=8.3648(13), c=11.5516(18)(A), α=76.654(2), β=82.088(2), γ=63.636(2)°,C20H22Cu2N2O20, Mr=737.48, V=650.27(18)(A)3, Dc=1.883 g/cm3, F(000)=374, μ=1.737 cm-1 and Z=1. The final refinement gave R=0.0345 and wR=0.0995 for 1996 observed reflections with I ＞ 2σ(Ⅰ). The coordination polymer demonstrates a 1-D microporous structure, and the channel is formed by two NBDOA2- and two Cu2 ions. The ligand NBDOAH2 displays a good flexible characteristic. The 1-D chains are connected to a 3-D supramolecular network by hydrogen bonds.     

SYNTHESIS AND MOLECULAR STRUCTURE OF NOVEL BINUCLEAR COBALT COMPLEX WITH MIXED VALENCE STATE Co(Ⅰ)Co(Ⅱ) (μ-Ph_2Ppy)_2(μ-CO)_2Cl_3

A novel binuclear cobalt complex with mixed valence state Co(Ⅰ)Co(Ⅱ)(μ-Ph_2Ppy)_2(μ-CO)_2Cl_3 has been prepared, Ph_2Ppy=2-(diphenyl phosphino)pyridine, and its molecular structure determined by using 3569 independent reflections. The complex was crystallized in the orthorhomblc space group P2_1nb with a=13.32(1), b=14.31(1),c=18.94(2) and Z=4. The structure was solved by direct method and full-matrix least squares refinement carried out. The final R value is 0.072.If the Co-Co bond is not taken into account, two cobalt atoms exhibit a five-coordlnate reformed trigonal bipyramid configuration (formal oxidation state +1) and a six-coordinate reformed octahedral configuration (formal oxidation state +2), respectively. The Co-Co distance is 2.685(1). The molecule belongs to the C_(2v), point group. A new W-frame compound with mixed valence state Co(0)Co(Ⅰ)(μ-Ph_2Ppy)_2(μ-CO)(CO)Cl can be formed by reducing this complex.     

A Two-coordinate Copper(Ⅰ) Complex Constructed from Cyanuric Acid and 4,4′-Bipyridyl:Synthesis,Structure and Photoluminescence

A two-coordinate copper(Ⅰ)complex,Cu_2(bipy)(H_2L)_2(1)(H_3L=cyanuric acid,bipy=4,4'-bipyridyl),whichexhibits strong photoluminescence,has been synthesized under hydrothermal conditions and structurally character-ized by single crystal X-ray diffraction.The compound crystallizes in the monoclinic space group P2_1/n,with cellparameters:M_r=539.42,a=13.4806(5),b=4.5234(2),c=15.4952(8),β=105.526(3)°,V=910.39(7)~3,Z=2 and μ=3.52 mm~(-1).In the structure the two Cu(Ⅰ)ions are bridged by bipy to form a two-coordinate copper(Ⅰ)dimer.The adjacent dimer units are connected by hydrogen bonding interactions,resulting in 1D zigzag chainsalong the c axis.1 emits intense yellow light when excited with UV light.     

Synthesis,Crystal Structure and Property of a Binuclear Copper Complex [Cu_2L_2(pht)_2]_2·H_2O

A new binuclear copper complex, [Cu2L2(pht)2]2·H2O(Hpht = 5,5-diphenylhydantoin, i.e. phenytoin; L = 2-diethylaminoethanol), has been synthesized by the solvothermal method, and characterized by elemental analysis, IR and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group C2/c with a = 31.918(3), b = 12.9222(15), c = 19.868(2) , β = 98.762(2)o, V = 8098.8(16) 3, Dc = 1.429 Mg/m3, Z = 4, F(000) = 3640, μ = 1.107 mm-1, R = 0.0560 and wR = 0.1276(I 2(I)). Each copper(Ⅱ) in a molecule is coordinated with N and O atoms from ligand L and N atom from ligand Hpht in a tetradentate manner. Moreover, two copper(Ⅱ) centers are bridged by two O atoms of hydroxyl groups from two L ligands to form a slightly distorted binuclear {Cu2O2} diamond configuration. In addition, the interaction of this complex with calf thymus DNA(CT-DNA) was investigated by UV-vis spectrum and viscometry, and the complex may bind to DNA through intercalation.     

Synthesis, Crystal Structure and Ferromagnetic Properties of a New Dicyanamide Bridged Dicopper(Ⅱ) Complex with IM-1'-MeBzIm-κ2 N, O Mode

A new dinuclear copper(Ⅱ) complex with imino nitroxide radicals [Cu2(NO3)2(IM-1'-MeBzlm)2(dca)2] (IM-1'-MeBzlm = 2-{2'-[(1'-methyl)benzimidazolyl]}-4,4,5,5-tetramethylimi-dazoline-1-oxyl, dca = dicyanamide anion) has been prepared and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in triclinie, space group P1, with a =9.440(5), b = 10.124(6), c = 11.603(7)(A°), α= 102.904(7),β = 94.033(6), γ= 104.299(7)°,C34H40Cu2N16O8, Mr= 927.90, V= 1038.2(10) (A°)3, Z = 1, Dc=1.484 g/cm3,μ(MoKα) = 1.093 mm-1,F(000) = 478, R = 0.0609 and wR = 0.1512 for 2889 observed reflections with I > 2σ(I). X-ray analysis reveals that two Cu(Ⅱ) atoms are bridged by two dicyanamides to form a centrosymmetric Cu(Ⅱ)-Cu(Ⅱ) dinuclear entity. Every Cu(Ⅱ) ion is five-coordinated with a distorted square pyramidal coordination geometry and IM-1'-MeBzlm ligand coordinates to the metal ion with the κ2 N(1'-MeBzlm), O(IM) mode to avoid steric hindrance with the methyl group in the complex. Meanwhile, the molecules are linked by intermolecular hydrogen bonds, leading to a 1-D chain structure. Moreover, such chains are further linked by π-π stacking interactions to form a 2-D network structure. Magnetic measurement demonstrates that the intramolecular exchange couplings between Cu(Ⅱ) ion and the IM-1'-MeBzlm are ferromagnetic with J = 12.46 cm-1, where the spin Hamitonian is defined as H= -2JS1S2 within the complex.     

Four Complexes of Mn(Ⅱ), Co(Ⅱ), Ni(Ⅱ) and Cu(Ⅱ) Based on 2-Morpholine-4-yl-4,6-di-pyrazol-1-yl-1,3,5-triazine

Three azide bridged complexes, namely, [Mn_2L_2(N_3)_4(H_2O)_2](1), [Co_2L_2(N_3)_4]·(H_2O)_3(2) and [Ni_2L_2(N_3)_3(H_2O)]N_3·(H_2O)_4(3)(L = 2-morpholine-4-yl-4,6-di-pyrazol-1-yl-1,3,5-triazine), were synthesized by the reaction of L ligand, sodium azide with Mn(Ⅱ), Co(Ⅱ) and Ni(Ⅱ) chlorides. The copper(Ⅱ) chloride combined with thiocyanate and L ligand to form a mononuclear complex [CuL(CH_3OH)(SCN)(NCS)](4). Complexes 1~4 were characterized by IR, elemental analysis and X-ray crystallographic analysis. It was worth noting that two Mn(Ⅱ) atoms were connected by the end-to-end mode in 1, while Co(Ⅱ) and Ni(Ⅱ) atoms were connected by the end-on mode in 2 and 3. In complex 4, the central copper atom was coordinated with a sulfur atom and a nitrogen atom of the two thiocyanate ligands, respectively. Hydrogen bonds, π-π stacking interactions, thermogravimetric analysis and fluorescence properties of 1~4 were studied.     

单核铜配合物Cu(C_(16)H_(13)N_2OS_2)_2的合成、晶体结构和生物活性(英文)

A planar copper complex Cu(L)2,HL=(E)-benzyl-2-(4-formylbenzylidene)-Hydrazinecarbodithioate,has been prepared via the template effect of copper ion. Crystal structure of the complex was determined by X-ray singlecrystal diffraction analysis. The crystal data for this complex:Orthorhombic,space group Pbcn,a=2.250 0(14) nm,b=1.660 0(11) nm,c=0.830 4(5) nm,V=3.102(3) nm3,Z=4,μ=1.011 mm-1,Dc=1.478 g·cm-3,F(000)=1 420,R1= 0.050 1,wR2=0.087 2 (observed reflections with I2σ(I)) and R1=0.129 1,wR2=0.100 9 (all reflections) GOF= 1.011. In the compound,Cu(Ⅱ) atom is four-coordinated with two N atoms and two S atoms from two bidentate ligands and located in the inversion center. The preliminary bioassay indicates that the complex exhibits distinct antitumor activity.     

Antifungal Evaluation of Copper(Ⅱ) Complex from a Schiff Base Derivative of Pyrazine on Schizosaccharomyces pombe

A new copper(Ⅱ) complex of CuLCl_2, where L = N~1-(1-pyrazin-2-yl-ethylidene)-ethane-1,2-diamine, a tridentate Schiff base derived from 2-acetylpyrazine has been prepared. The complex has been characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction studies. Structural studies reveal that CuLCl_2 is a mononuclear copper(Ⅱ) complex with distorted square pyramidal geometry. Antifungal activity of CuLCl_2 was investigated by use of microcalorimetric measurement system and evaluated against S. pombe. It has high antifungal activity with IC_(50) = 213 μg/mL.     

Crystal and Molecular Structure of Copper (Ⅱ) Dimeric Complex of S-Methyl-β-N-(Pyridine N-Oxide-2-ylmethylidene) Dithiocarbazate with Acetonitrile

The crystal and molecular structure of copper(Ⅱ) dimeric complex of S-methyl-B-N-(pyridine N-oxide-2-ylmethylidene) dithiocarbazate with acetonitrile, [CuL (CH3CN)]2 (ClO4)2, was determined by X-ray diffraction. The complex crystalizes in monoclinic system with space group P21/n, a= 7. 685(2), 6=20.160(6), c= 10. 847(5) A ,B = 107.89(3), Z=2,Dc=1.788 g/cm3, F(000) = 835. 8, u= 18. 17 cm-1(Moka,R= 0. 057.Each Cu(Ⅱ) ion in the complex is surrounded by a distorted square pyramidal. The basal plane is comprised of S, N and O atoms of one ligand together with a N atom of the solvent--acetonitrile, while the axial position is occupied by the S atom of the other ligand. The bond length of Cu-S(bridging) is 3. 038A . and Cu-Cu distance is 3. 700A.     

Synthesis and Crystal Structure of a Novel Bis(chlorido)-bridged One-dimensional Chain-like Copper(Ⅱ) Polymer

A copper(Ⅱ) complex [LCu_2Cl_4]n was synthesized by a new bis-Schiff base ligand containing quinoline unit, 1,4-bis[2-(4-fluorophenyl)iminomethyl-8-quinolinoxy]butane(L). X-ray crystal structure shows that it is a binuclear complex, and the crystal belongs to the triclinic system, space group P1, with a = 9.387(2), b = 9.968(2), c = 10.291(2) ?, α = 87.532(3), β = 63.762(2), γ = 86.628(3)o, V = 862.1(3) ?~3, Z = 1, Dc = 1.640 Mg/m~3, F(000) = 428, R = 0.0416 and wR = 0.1141. Each Cu(Ⅱ) metal ion coordinates with a quinoline N atom, an imine N atom, an ether oxygen atom and three chlorides, forming a distorted six-coordinated octahedronal structure. Each copper(Ⅱ) complexation unit links with one of the adjacent ligand copper complexation units through the chlorido bridging groups, thus generating an infinite one-dimensional chain structure. Such 1D chains further construct a 2D network structure by π-π stacking interactions.     

Synthesis,Structure and DFT Calculations of a Novel Copper(Ⅱ) Complex Based on Tert-butyl 2-[N-(tert-butyloxycarbonylmethyl)-2-picolyamino]acetate

A novel copper(Ⅱ) complex with tert-butyl 2-[N-(tert-butyloxycarbonylmethyl)-2-picolyamino]acetate(ampy) was synthesized and structurally characterized by elemental analysis, FT-IR spectrum, electrospray ionization-mass spectrometry, UV-vis spectrum and single-crystal X-ray diffraction, respectively. A mononuclear copper(II) complex with ampy, [Cu(ampy)Cl2](1), was formed irrespective of the metal-to-ligand molar ratios([Cu2+]:[ampy] = 0.5:1, 1:1, and 2:1) as a single product. Complex 1 crystallizes in the orthorhombic system, space group Pbca with a = 12.343(2), b = 18.928(3), c = 20.058(4) ?, V = 4686.1(14) ?3, Z = 8, Dc = 1.3349(4) g/cm~3, F(000) = 1920, S = 1.016, R = 0.0693 and w R = 0.1721 for 3151 observed reflections with I 2σ(I). X-ray diffraction analysis reveals that the central copper(II) ion is bound by pyridyl N, tertiary amine N and carbonyl O atoms of the quadridentate ampy as well as two Cl anions, constructing a slightly distorted octahedral geometry. Complex 1 further constructs a stable 3D supramolecular architecture by intermolecular C–H···Cl hydrogen bonds. In addition, the molecular geometry was calculated by density functional theory(DFT/B3LYP) method with the basis sets(6-31+G(d,p) for H, C, N, O and Cl atoms, and LANL2 DZ for Cu atom, respectively). The calculated results show that the optimized geometrical parameters are in good agreement with the experimental data. Natural bond orbital(NBO) analysis and frontier molecular orbitals(FMOs) analysis were investigated at the same level.     

Synthesis and Structure of the Copper(Ⅰ) Complex [Cu(PPh3)2(BH4)]

Mononuclear copper( Ⅰ ) complex [Cu(PPh3)2(BH4)] has been synthesized by ligand replacement reaction in methanol and characterized by elemental analyses, molecular weight determination, IR spectra and X-ray single crystal analysis,its conductivity has also been measured. The crystal is monoclinic, space group C2/c, a =24.776(4), b=9.173(7), c=15.564(2)A; β=116.10(1)°, V=3176.73 A3, Z =4, F(000)=1256, μ(MoKα)=8.11 cm-1, Dc=1. 26 g/cm3, M=602.79, R=0. 039, Rw= 0. 050. The results show that PPh3 coordinates as monodentate ligand to the Cu ( Ⅰ ) atoms, and BH4 behaves as a bidentate ligand in the prepared complex.The central copper atom belongs to tetrahedron coordination geometry.     

Synthesis and Crystal Structure of Cluster [C6H4-1,2-(CO2CH2C2H-μ)2][Co2(CO)6]2

The reaction of dipropargyl phthalate C6H4-1,2-(CO2CH2C2H-μ)2 1 with octacarbonyldicobalt 2 resulted in the formation of red complex [C6H4-1,2-(CO2CH2C2H-μ)2][Co2(CO)6]2 3, in which each Co2(CO)6 group coordinates to one of the two C≡C bonds of 1. Molecular structure of complex 3 was determined by single crystal X-ray analyses. The crystal belongs to the monoclinic system, space group P21/a with the following crystallographic parameters: a=8.521(2), b=29.143(6), c=12.918(7)(A), β= 100.12(3)°, V=3158(2)(A)3, Z=4, Mr=814.09, Dc=1.712 g.cm-3, F(000)=1608, μ(Mo-Kα)=21.37 cm-1 and final R=0.044 for 3151 observations.