Syntheses,characterization, and crystal structures of two dinuclear nickel(II) and copper(II) complexes with Schiff bases

The phenolic azide bridged dinuclear nickel(II) complex, [Ni₂(L¹)₂(N₃)(H₂O)(μ_1,1-N₃)] · EtOH (I), and the thiocyanate bridged dinuclear copper(II) complex, [Cu₂(L²)₂(μ_1,1-NCS)₂] (II), where L¹ and L² are the deprotonated forms of 2-mothoxy-6-[(2-piperidin-1-ylethylimino)methyl]phenol and 2,4-dichloro-6-[(2-methylaminoethylimino)methyl]phenol, respectively, were synthesized and characterized by elemental analysis, IR spectra, and single-crystal X-ray diffraction. The crystal of I is orthorhombic: space group Pbca, a = 12.172(1), b = 20.953(1), c = 29.779(2) Å, V = 7594.8(9) ų, Z = 8. The crystal of II is monoclinic: space group P2₁/n, a = 8.7615(11), b = 19.672(2), c = 16.568(2) Å, β = 99.449(2)°, V = 2816.9(6) ų, Z = 4. The Ni atoms in I are in octahedral coordinations, and the Cu atoms in II are in square-pyramidal coordinations.     

Synthesis and structure of diethylenetriammonium tetrachloroaurates(III)

The (DienH₃)[AuCl₄]₃ · H₂O (I) and (DienH₃)₂[AuCl₄]Cl₅ (II) compounds were obtained by the reaction of HAuCl₄ with diethylenetriamine trihydrochloride (DienH₃Cl₃) in hydrochloric acid. The compounds were characterized by elemental analysis, X-ray diffraction, thermogravimetry, and IR spectroscopy. Crystals of I and II are monoclinic with space group P2₁/n. For I, a = 12.2314(3) Å, b = 14.6077(5) Å, c = 13.2680(5) Å, β = 106.7350(10)°, V = 2270.22(13) ų, Z = 8. For II, a = 6.62990(10) Å, b = 17.9026(5) Å, c = 10.3661(3) Å, β = 101.9230(10)°, V = 1203.83(5) ų, Z = 2. Both structures are ionic. The gold atoms in I and II have a 4 + 2 coordination environment. The Au-Cl bond lengths are within 2.276–2.294 Å, and the axial Au…Cl contacts are within 3.315–3.405 Å. The diethylenetriammonium cation in I and II has different conformations.     

Synthesis and crystal structures of cobalt(III) and zinc(II) complexes with Schiff bases

Two new cobalt(III) and zinc(II) complexes, [Co(L¹)₂ (H₂O)] · ClO₄ (I) and [Ni(L²)₂ (H₂O)₂] · 2ClO₄ (II), where L¹ is the deprotonated form of 5-methoxy-2-[(2-morpholin-4-ylethylimino)methyl]phenol, and L² is the zwitterionic form of 2-[(2-isopropylaminoethylimino)methyl]-5-methoxyphenol, were synthesized and structurally characterized by elemental analyses, IR spectra, and single-crystal X-ray diffraction. The crystal of I is monoclinic: space group P2₁/c, a = 11.1512(4), b = 28.2424(11), c = 10.9655(4) Å, β = 95.746(2)°, V = 3436.1(2) ų, Z = 4. The crystal of II is triclinic: space group P2₁/c, a = 8.1441(2), b = 10.4531(3), c = 10.8849(3) Å, α = 84.0240(10)°, β = 76.9800(10)°, γ = 74.2280(10)°, V = 867.92(4) ų, Z = 1. Complex I consists of a mononuclear cobalt(III) complex cation and a perchlorate anion. Complex II consists of a crystallographic centrosymmetric mononuclear nickel(II) complex cation and two perchlorate anions. Each metal atom in the complexes is in an octahedral coordination.     

Tetranuclear rhenium chalcochloride cluster complexes Cs<Subscript>3</Subscript>H[Re<Subscript>4</Subscript>Q<Subscript>4</Subscript>Cl<Subscript>12</Subscript>] · 3.33H<Subscript>2</Subscript>O (Q = Se and Te): Synthesis and structures

The tetranuclear cluster rhenium complexes Cs₃H[Re₄Q₄Cl₁₂] · 3.33H₂O (Q = Te (I) and Se (II)) with the Cl atoms as terminal ligands were obtained and structurally characterized. The structures of complexes I and II were determined by X-ray diffraction analysis. Their isostructural crystals are monoclinic; space group C2, Z = 6; a = 26.403(8) Å, b = 16.495(5) Å, c = 11.744(3) Å, β = 91.25(2)°, V = 5113(2) ų (I); a = 26.573(3) Å, b = 16.461(3) Å, c = 11.726(2) Å, β = 91.381(4)°, V = 5127.6(14) ų (II).     

Syntheses and crystal structures of copper(II) and nickel(II) complexes derived from 2-bromo-4-chloro-6-[(2-methylaminoethylimino)methyl]phenol

A new centrosymmetric mononuclear copper(II) complex [Cu(L)₂](ClO₄)₂ (I) and a new centrosymmetric mononuclear nickel(II) complex [Ni(L)₂(MeOH)₂](ClO₄)₂ (II), where L is the zwitterionic ligand 2-bromo-4-chloro-6-[(2-methylammonioethylimino)methyl]phenolate, have been prepared from the Schiff base 2-bromo-4-chloro-6-[(2-methylaminoethylimino)methyl]phenol with copper perchlorate and nickel perchlorate, respectively. The complexes were characterized by elemental analysis, infrared spectra, and single-cyrstal X-ray diffraction (CIF files CCDC nos. 1408054 (I) and 1407973 (II)). Complex I crystallizes in the monoclinic space group P2₁/c with unit cell dimensions a = 7.7736(4), b = 21.608(1), c = 8.5194(4) Å, β = 93.907(2)°, V = 1427.7(1) ų, Z = 2, R ₁ = 0.0546, and wR ₂ = 0.1531. Complex II crystallizes in the monoclinic space group P2₁/c with unit cell dimensions a = 21.324(3), b = 16.821(2), c = 9.425(1) Å, β = 90.114(2)°, V = 3380.5(7) ų, Z = 4, R ₁ = 0.0693, and wR ₂ = 0.1627. The Cu atom in I is in square planar coordination, and the Ni atom in II is in octahedral coordination.     

Hexafluorosilicates of cobalt(II) complexes with dimethylsulfoxide and dimethylformamide

New double complexes [Co(DMSO)₆][SiF₆] ? 2H₂O (I) and [Co(DMF)₃(H₂O)₃][SiF₆] ? DMF (II) have been synthesized and studied by IR spectroscopy and X-ray diffraction. Crystals of complex I belong to the tetragonal symmetry system, space group R3?, Z = 3, a = 11.8232(3) Å, c = 18.4699(5) Å, V = 2235.97(10) ų, ρ_calc = 1.573 g/cm³. Crystals of complex II are triclinic, space group P1?, Z = 2, a = 8.6264(4) Å, b = 10.1419(4) Å, c = 13.9657(6) Å, α = 100.847(2)°, β = 98.549(2)°, γ = 93.479(2)°, V = 1181.71(9) ų, ρ_calc = 1.539 g/cm³.     

Palladium clusters Pd<Subscript>4</Subscript>(SR)<Subscript>4</Subscript>(OAc)<Subscript>4</Subscript> and Pd<Subscript>6</Subscript>(SR)<Subscript>12</Subscript> (R = Bu,Ph): Structure and properties

The structures of the Pd₄(SBu)₄(OAc)₄ (I) and Pd₆ (SBu)₁₂ (II) palladium clusters are determined by the X-ray diffraction method. For cluster I: a = 8.650(2), b = 12.314(2), c = 17.659(4) Å, α = 78.03(3)°, β = 86.71(2)°, γ = 78.13(3)°, V = 1800.8(7) ų, ρcalcd = 1.878 g/cm³, space group P \(\bar 1\), Z = 4, N = 3403, R = 0.0468; for structure II: a = 10.748(2), b = 12.840(3), c = 15.233(3) Å, α = 65.31(3)°, β = 70.10(3)°, γ = 72.91(3)°, V = 1767.4(6) ų, ρ calcd = 1.605 g/cm³, space group P \(\bar 1\), Z = 1, N = 3498, R = 0.0729. In cluster I, four Pd atoms form a planar cycle. The neighboring Pd atoms are bound by two acetate or two mercaptide bridges (Pd…Pd 2.95–3.23 Å, Pd…Pd angles 87.15°–92.85°). In cluster II, the Pd atoms form a planar six-membered cycle with Pd···Pd distances of 3.09–3.14 Å, the PdPdPd angles being 118.95°–120.80°. The Pd atoms are linked in pairs by two mercaptide bridges. The formation of clusters I and II in solution is proved by IR spectroscopy and calorimetry. Analogous clusters are formed in solution upon the reaction of palladium(II) diacetate with thiophenol.     

Synthesis and crystal structures of cobalt(III) and zinc(II) complexes derived from 4-chloro-2-[(2-morpholin-4-ylethylimino)methyl]phenol with urease inhibitory activity

A new mononuclear cobalt(III) complex, [CoL₂(N₃)]₂ · CH₃OH (I), and a new mononuclear zinc(II) complex, [ZnLCl(CH₃OH)] (II) (HL = 4-chloro-2-[(2-morpholin-4-ylethylimino)methyl]phenol), were prepared and structurally characterized by elemental analyses, infrared spectroscopy, and single- crystal X-ray diffraction. The crystal of I is monoclinic: space group P2₁/c, a = 18.742(2) Å, b = 15.197(2) Å, c = 25.646(2) Å, β = 125.996(3)°, V = 5909.8(11) ų, Z = 4. The crystal of II is monoclinic: space group P2₁/c, a = 7.257(1) Å, b = 24.707(2) Å, c = 9.637(1) Å, β = 101.557(2)°, V = 1692.9(3) ų, Z = 4. The Co atom in I is in an octahedral coordination, and the Zn atom in II is in a trigonal-bipyramidal coordination. The urease inhibitory test shows that complex I has strong urease inhibitory activity, while complex II has no activity.     

Synthesis and crystal structures of tetraacetylethylenediamine and <Emphasis Type="Italic">N</Emphasis>-(2-ammoniumethyl)carbamate

Two ethylenediamine derivatives—N-(2-ammoniumethyl)carbamate HN(COO^?)CH₂CH₂N⁺H₃ (I) and tetraacetylethylenediamine (H₃CC(O))₂NCH₂CH₂N(C(O)CH₃)₂ (II) (synthesized for the first time)—have been synthesized and characterized by X-ray crystallography. Compounds I and II are isolated as minor admixtures upon an attempt to synthesize ethylenediamine complexes of lanthanum and neodymium nitrates, respectively. The crystals of I and II are monoclinic: a = 7.778 Å, b = 8.060 Å, c = 7.568 Å, β = 95.73°, Z = 4, space group P2₁/c (I); a = 5.946, b = 10.255, c = 9.343 Å, β = 95.72°, Z = 2, space group P2₁/c (II). The bond lengths and bond angles lie within the corresponding standard values. Compounds I and II have different conformations of the N-C-C-N ethylenediamine moiety: gauche in I and trans in II, and the corresponding torsion angles are equal to 66.6° and 180°, respectively.     

Synthesis and crystal structures of the nickel(II) complex with nitronyl nitroxide

Two nickel(II) complexes [Ni(NIT-l′-MeBzlrn)₂(Dca)₂] (I, II) (NIT-l′-MeBzIm = 2-{2′-[(l′methyl)benzimidazolyl]}-4,4,5,5-tetramethylimidazoline-l-oxyl-3-oxide) have been prepared and structurally characterized by single-crystal X-ray diffraction. They are structural epimers. The complexe crystallizes in monoclinic, space group P2₁/n, Z = 4. Crystal data: C₃₄H₃₈N₁₄NiO₄, M _r = 765.49, a = 15.019(3), b = 18.803(4), c = 15.756(3) Å, β = 109.399(3)°, γ = 90° (I); a = 13.934(3), b = 11.046(2), c = 24.570(5) Å, β = 90.024(2)° (II). The X-ray analysis reveals that Ni²⁺ ion resides in a distorted octahedral center. The complex was linked by intermolecular hydrogen bonds, resulting in a ID chain structure for I and a 2D network configuration for II.     

Crystal structures of two new dinuclear Ag(I) complexes constructed from 4,4′-biphenyldicarboxylic acid and N-containing ligands

The reaction of silver 4,4′-biphenyldicarboxylate with 1,3-diaminopropane (DAP) and 2-amino-5-methylpyridine (AMP) respectively results in the formation of two dinuclear silver(I) complexes: [Ag₂(DAP)₂](BPC)·2H₂O (1) and [Ag₂(BPC)(AMP)₄]·2H₂O (2), where BPC is 4,4′-biphenyldicarboxylate. The complexes are characterized by elemental analysis and X-ray crystallography. Complex 1 crystallizes in the triclinic system, P-1 space group, a = 8.585(2) Å, b = 8.849(2) Å, c = 9.890(3) Å, α = 107.893(3)°, β = 94.139(3)°, γ = 113.202(3)°, V = 640.9(3) ų, Z = 1. Complex 2 crystallizes in the triclinic system, P-1 space group, a = 11.818(3) Å, b = 13.132(4) Å, c = 13.281(4) Å, α = 92.571(4)°, β = 96.425(3)°, γ = 102.142(4)°, V = 1997.5(10) ų, Z = 2. Complex 1 consists of a macrocyclic dinuclear silver(I) dication, a 4,4′-biphenyldicarboxylate anion, and two water molecules of crystallization. Each Ag atom is in a linear coordination. Complex 2 consists of a dinuclear silver(I) complex molecule and two water molecules of crystallization. Each Ag atom is in a T-shaped coordination. The Ag...Ag separations are 5.127(2) Å in 1 and 3.172(2) Å in 2.     

Crystal structure of adducts of copper(II) acetylacetonate and hexafluoroacetylacetonate with 4-aminopyridine

Single crystal X-ray diffraction is used to investigate two synthesized β-diketonate complexes of copper(II) with aminopyridine: Cu(4-NH₂Py)(aa)₂ (I) and Cu(4-NH₂Py)(hfa)₂ (II). The crystals of I and II have a monoclinic system; the unit cell parameters of I are: P2₁/n space group, a = 8.2921(3) Å, b = 14.7243(5) Å, c = 13.4970(4) Å, β = 102.426(1)°, V = 1609.32(9) ų, Z = 4; for II: C2/c space group, a = 23.5704(5) Å, b = 11.4977(2) Å, c = 16.0285(3) Å, β = 109.265(1)°, V = 4100.6(1) ų, Z = 8. The structures of I and II are molecular; they are composed of isolated molecules. The coordination polyhedron of the copper atom is formed by the O atoms of two acetylacetonate ligands (Cu-O 1.940(2)–2.171(2) I and the O atoms of two hexafluoroacetylacetonate ligands (Cu-O 1.940(2)–2.215(3) Å) in II. The molecules of 4-NH₂Py are bonded to the copper atom via the nitrogen atom of the aromatic ring (Cu-N 2.008(2) Å in I and Cu-N 1.978(3) Å in II). Noncoordinated amino groups join the molecules of the complexes together by means of N-H…O hydrogen bonds.     

Synthesis and X-ray investigation of Rb<Subscript>2</Subscript>[Pd(NO<Subscript>3</Subscript>)<Subscript>4</Subscript>] and Cs<Subscript>2</Subscript>[Pd(NO<Subscript>3</Subscript>)<Subscript>4</Subscript>]

Powder and single crystal X-ray diffraction studies have been performed for anhydrous nitrate complexes Rb₂[Pd(NO₃)₄] (I) and Cs₂[Pd(NO₃)₄] (II). Crystal data for I: a = 7.843(1) Å, b = 7.970(1) Å, c = 9.725(1) Å; β = 100.39(1)°, V = 597.9(1) Å ³, space group P2₁/c, Z = 2, d _calc = 2.918 g/cm³; for II: a = 10.309(2) Å, b = 10.426(2) Å, c = 11.839(2) Å; β = 108.17(3)°, V = 1209.0(4) ų, space group P2₁/c, Z = 4, d ^calc = 3.408 g/cm³. The structures are formed by isolated [Pd(NO₃)₄]^2? complex anions and alkali metal cations. The plane-square environment of the Pd atom is formed from the oxygen atoms of the monodentate nitrate groups. The geometrical characteristics of the complex anions are analyzed. Compound II has a short contact Pd...Cs 3.252 Å.     

Hexa(isothiocyanato)chromates(III) of Some Yttrium Group Lanthanide(III) and Europium Complexes with Nicotinic Acid: Synthesis and Crystal Structures

Double ionic complexes [M(C₅H₅NCOO)₃(H₂O)₂][Cr(NCS)₆] · nH₂O, where M = Eu (I), n = 1.15; Dy (II), Er (III), n = 1.5; M = Yb (IV), n = 2, have been synthesized by the reaction between M(NO₃)₃, M = Eu, Dy, Er, Yb, K₃[Cr(NCS)₆], and nicotinic acid (C₅H₅NCOO) in an aqueous solution and studied by chemical analysis, IR spectroscopy, and X-ray diffraction. Crystals of complexes I–IV are monoclinic, space group P2₁/n, Z = 4; a = 9.5358(2) Å, b = 25.4871(5) Å, c = 15.4303(4) Å, β = 105.513(1)°, V = 3613.6(1) ų, ρ_calcd = 1.799 g/cm³ for I, a = 9.5901(5) Å, b = 25.8599(15) Å, c = 15.6316(9) Å, β = 106.829(2)°, V = 3710.6(4) ų, ρ_calcd = 1.782 g/cm³ for II, a = 9.5640(3) Å, b = 25.8936(11) Å, c = 15.6498(7) Å, β = 106.895(2)°, V = 3708.3(3) ų, ρ_calcd = 1.791 g/cm³ for III, and a = 9.5049(2) Å, b = 25.6378(4) Å, c = 15.5120(3) Å, β = 106.934(1)°, V = 3616.1(1) ų, ρ_calcd = 1.864 g/cm³ for IV.     

Structure of Potassium and Cesium Barbiturates

The structures of catena-[K(μ₆-Hba?O,O,O,O′,O′,O″)] (I) and catena-[Cs(μ₆-Hba–O,O,O′,O′,O″,O″)] (II), where Н₂ba is barbituric acid C₄H₄N₂O₃, were characterized by powder X-ray diffraction. Crystallographic data: a = 14.1603 (4) Å, b = 3.68977 (9) Å, c = 10.9508 (3) Å, β = 82.226 (1)°, V = 566.90 (3) ų, space group P2₁/n, Z = 4 for I; a = 14.652 (1) Å, b = 11.7275 (7) Å, c = 3.8098 (3) Å, β = 79.140 (6)°, V = 642.90 (8) ų, space group C2/m, Z = 4 for II. The structural topologies of alkali metal complexes with barbituric acid and some its derivatives were compared. The thermal stability of complexes I and II in an air atmosphere was studied.     

Synthesis,crystal structures,and antimicrobial activity of copper(II) and zinc(II) complexes derived from 2-bromo-4-chloro-6-[(2-morpholin-4-ylethylimino)methyl]phenol

An end-to-end azido-bridged dinuclear copper(II) complex [Cu₂L₂(μ_1,3-N₃)](NO₃) (I) and a mononuclear zinc(II) complex [ZnCl₂(HL)] ? CH₃OH (II), where L is 2-brom-4-chloro-6-[(2-morpholin- 4-ylethylimino)methyl]phenolate, have been prepared and characterized by elemental analyses, IR, and single crystal X-ray crystallographic determination (CIF files CCDC nos. 1415217 (I), 1415218 for (II)). The crystal of I is monoclinic: space group C2/c, a = 28.684(2), b = 7.1787(5), c = 18.292(1) Å, β = 117.887(3)°, V = 3329.1(4) ų, Z = 4. The crystal of II is monoclinic: space group P2₁/c, a = 10.8207(9), b = 12.3398(7), c = 14.9477(7) Å, β = 93.473(3)°, V = 1992.2(2) ų, Z = 4. The Schiff base ligand in I coordinates to the Cu atom through the phenolate O, imine N, and morpholine N atoms, while the Schiff base ligand in II coordinates to the Zn atom through the phenolate O and imine N atoms, with the morpholine N atom protonated. The effect of these complexes on the antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans was studied.     

Synthesis and study of hexaamminecadmium hydrogen hexamolybdocobaltate(III) and hexamolybdochromate(III)

Hexaamminecadmium hydrogen hexamolybdocobaltate(III) and hydrogen hexamolybdochromate(III) of compositions [Cd(NH₃)₆] · H[CoMo₆O₁₈(OH)₆] · 6H₂O (I) and [Cd(NH₃)₆] · H[CrMo₆O₁₈(OH)₆] · 6H₂O (II), respectively, were synthesized and studied by mass spectroscopy, thermo-gravimetry, X-ray powder diffraction, and IR spectroscopy. Crystals of I and II are monoclinic. For I: a = 10.79 Å, b = 3.70 Å, c = 11.95 Å, β = 91.05°, V = 470.12 ų, ρ_calc = 2.37 g/cm³, Z = 2; and for II: a = 10.80 Å, b = 3.68 Å, c = 11.97 Å, β = 91.07°, V = 468.98 ų, ρ_calc = 2.36 g/cm³, Z = 2.     

Crystal Chemistry Study of Two Magnesium Complexes with Trifluoroacetylacetone

Single crystal X-ray diffraction at a temperature of 150(2) K is used to determine the structures of two magnesium complexes with trifluoroacetylacetone: [Mg(tfac)₂]₃I and [Mg(H₂O)₂(tfac)₂]·H₂O II. Crystallographic data for I: space group P2₁/n, a = 12.5226(10) Å, b = 13.0591(7) Å, c = 12.6034(13) Å, β = 95.243(2)°, V = 2052.5(3) ų, Z = 2; for II: space group P2₁/c, a = 10.826(2) Å, b = 7.0742(13) Å, c = 21.858(4) Å, β = 102.712(5)°, V = 1632.9(5) ų, Z = 4. The isle structure of I is formed by linear trimeric molecules; in the structure of II the molecules of the complex and crystallization water form a layered framework using hydrogen bondings; the coordinated water molecules are in a trans position. The magnesium atoms have a distorted octahedral coordination environment, the Mg–O distances are 1.991(4)- 2.146(4) Å and 2.040(5)-2.073(5) Å in molecules of I and II respectively.     

Synthesis,crystal structure,and luminescent properties of silver complexes with 2-methylquinoline

The complexes [AgL₂(NO₃)] (I) and [AgL₂(CH₃SO₃)] · H₂O (II) (L is 2-methylquinoline, C₁₀H₉N) have been synthesized and structurally characterized by single-crystal X-ray diffraction. Crystals of I are monoclinic, space group P2₁/n, a = 9.296(1) Å, b = 13.495(1) Å, c = 14.931(1) Å, β = 95.06(1)°, V = 1865.8(3) ų, ρ_calc = 1.624 g/cm³, Z = 4. Crystals of II are monoclinic, space group P2₁/n, a = 13.147(1) Å, b = 11.767(1) Å, c = 13.814(1) Å, β = 96.06(1)°, V = 2124.3(3) ų, ρ_calc = 1.599 g/cm³, Z = 4. Compounds I and II are composed of discrete complexes of similar structure but with different orientation of the methyl groups of ligand L (trans and cis arrangement, respectively). Both anions, NO ₃ ^- and CH₃SO ₃ ^- function as a chelating weakly bound ligand for the Ag⁺ ion. The presence of water molecules in II is favorable for the formation of dimeric supramolecular moieties between the centrosymmetrically arranged Ag⁺ complexes with 2-methylquinoline. The luminescence spectra of solid complexes I and II showed a bathochromic shift as compared to the spectrum of L in acetonitrile. Complexes I and II have been characterized by ¹H and ¹³C{H} NMR spectra in CD₃CN.     

Structural investigation of [Au(en)<Subscript>2</Subscript>]Cl(ReO<Subscript>4</Subscript>)<Subscript>2</Subscript> and [Au(en)<Subscript>2</Subscript>](ReO<Subscript>4</Subscript>)<Subscript>3</Subscript> complexes

Novel complex salts [Au(en)₂]Cl(ReO₄)₂ (I) and [Au(en)₂](ReO₄)₃ (II), en = ethylenediamine, are obtained. Their crystal structures are determined by single crystal X-ray diffraction. Complex I crystallizes in the triclinic crystal system: a = 6.2172(7) Å, b = 7.1644(8) Å, c = 8.8829(8) Å, α = 96.605(4)°, β = 110.000(4)°, γ = 97.802(4)°, P-1 space group, Z = 1, d _x = 3.905 g/cm³; complex II crystallizes in the monoclinic crystal system: a = 15.244(2) Å, b = 7.6809(8) Å, c = 9.3476(12) Å, β = 127.004(3)°, C2 space group, Z = 4, d _x = 4.057 g/cm³.