Space Group R3 Research Articles

Chiral Rare-Earth (Ce, Eu) Metal Halides with Bright Circularly Polarized Luminescence.

Chiral metal halide materials are emerging chiroptical materials that are easy to synthesize and have a wide tunability. Rare-earth (RE) metals are desirable components to be incorporated in the hybrid regime; however, they are typically difficult to handle for solution-based halide chemistry. Here, we report two new examples of chiral RE metal halides with Ce(III) and Eu(III) with chiral alkanolammonium cations (R/S-3-hydroxyquinuclidium). These compounds crystallize in the non-centrosymmetric space group R3, where their mirror-like symmetric circular dichroism (CD) and circularly polarized luminescence (CPL) further witness the chiral nature. The superior emission properties, including the high photoluminescence quantum yield of the Ce-based materials (84-90%) and Eu-based materials (27-29%), have led to distinct and sharp symmetrical CPL in the ultraviolet and visible regions, with dissymmetry factors (glum) of ∼2 × 10-3 and ∼4 × 10-3, respectively. This work has established and expanded the materials space for chiral RE metal halides and demonstrated their potential for chiroptical and spintronic applications.

Dissymmetrization in eudialyte-group minerals. I. A model of ordered cation arrangement in the crystal structure of amableite-(Ce) using the P3 symmetry

The crystal structure of the recently discovered eudialyte group mineral, amabellite-(Ce) Na15[(Ce1.5Na1.5)Mn3]Mn2Zr3£Si[Si24O69(OH)3](OH)2 · H2O, found in the hyperagpaitic pegmatite of the Saint-Amable massif (Canada), has been solved by X-ray structural analysis within the space group R3. Amabellite-(Ce) is a member of the eudialyte group with the lowest calcium content and differs from other members of this group by the dominance of lanthanides in the part of the edge-sharing octahedra of the six-membered ring. The unit cell parameters of the mineral are: a = 14.1340(2), c = 30.378(1) Å, V = 5255.6(3) ų. A model of the cation distribution in the crystal structure of amabellite-(Ce) within the low-symmetry space group P3 has been proposed. The obtained 162 independent positions were refined in the isotropic-anisotropic approximation of atomic displacements using 3968 F 3σ(F), R = 4.6%. Despite the fairly close results, the transition from space group R3 to P3 allows for more detailed information on the local distribution of a number of elements over the framework positions. A comparison was made between the crystal structure models of amabellite within the symmetries R3 and P3, as well as other low-calcium eudialyte group minerals previously studied within several space groups.

Influence of cation disorder on the mineral physics of ankerite

Abstract The structural evolution and compressibility of ordered and disordered ankerite at pressures up to ~25 GPa using synchrotron single crystal X-ray diffraction in diamond anvil cell was analyzed. Ordered ankerite (space group R3) undergoes discontinuous phase transition between 12.15 and 13.45 GPa to a high-pressure structure called ankerite-II (space group P1) that has Ca in eight-fold coordination. Disordered ankerite (R3c space group) does not undergo a phase transition in the investigated pressure range. A Birch-Murnaghan equation of state has been used to fit the volume compressibility. Ordered ankerite [K0V=95(1) GPa - K’=3.8(3)] appears slightly more compressible than disordered ankerite [K0V=99(1) GPa - K’=2.7(1)]. The phase transition in ordered ankerite has a change in volume of approximately 0.6% and K13.45V=110(11) GPa - K’=7(3) for ankerite-II. The possible significance of this differential behavior of ordered and disordered ankerite is discussed.

Диссимметризация в минералах группы эвдиалита. IV. Особенности блочного изоморфизма в структуре Nb-дефицитного аналога онейллита в рамках P3-симметрии

The crystal structure of a potentially new member of the eudialyte group, the Nb-deficient analogue of oneillite from Mont Saint-Hilaire, Québec, Canada, with the idealized formula: Na13(Ca3Mn3)Zr3(Fe,Mn)3(,Nb)(Si,Nb,) [Si3O9]2[Si9O27]2(O,OH,Cl)3•2H2O, has been re-studied within the space group P3. The unit-cell parameters are: a = 14.134(3), c = 30.178(6) Å, V = 52201 Å3. The crystal structure of the mineral has been previously investigated using the space group R3 (typical for the members of oneillite family). In this work a structural model characterized by 155 crystallographic sites was solved in the frame of the low symmetry space group P3 and refined to R = 5.9 % using 4179 reflections with F > 2(F). The cation distribution between the key sites in low symmetry is more detailed.

Karlseifertite, Pb(Ga2Ge)(AsO4)2(OH)6, a new dussertite-group mineral, from Tsumeb, Namibia

Abstract. Karlseifertite (IMA 2024-007, International Mineralogical Association), Pb(Ga2Ge)(AsO4)2(OH)6, is a new member of the dussertite group, from Tsumeb, Namibia. It is a secondary oxidation-zone mineral found on fracture surfaces in germanite–chalcocite ore. Karlseifertite occurs in rosettes of thin, yellow, hexagonal plates up to about 0.2 mm in diameter and usually less than 0.01 mm thick. The mineral has a pale-yellow streak, subadamantine lustre, Mohs hardness of ∼ 4, brittle tenacity, irregular fracture, perfect cleavage on {001} and a calculated density of 4.993 g cm−3. Optically, karlseifertite crystals are uniaxial (+), with ω=1.890(5) and ε=1.894(calc) (white light). The empirical formula from electron probe microanalyses is Pb0.992+(Ga1.603+Ge0.684+Fe0.573+Al0.123+)Σ2.97[(As0.765+S0.156+W0.096+)Σ1.00O4]2(OH0.99)6. Karlseifertite is trigonal with space group R3‾m and unit-cell parameters a=7.2814(7), c=17.1077(12) Å, V=785.50(15) Å3 and Z=3. The mineral has an alunite-supergroup structure (R1=0.0591 for 248 reflections with I>2σI).

Synthesis and properties of Sr2La2NiW2O12, a new S= 1 triangular lattice magnet.

Magnetic materials featuring triangular arrangements of spins are frequently investigated as platforms hosting magnetic frustration. Hexagonal perovskites with ordered vacancies serve as excellent candidates for two-dimensional triangular magnetism due to the considerable separation of the magnetic planes. In this work, the effects of chemical pressure on the ferromagnetic ground state of Ba2La2NiW2O12 by substitution of Ba2+ with Sr2+ to produce Sr2La2NiW2O12 are investigated. The two materials are characterized using synchrotron-based XRD, XANES and EXAFS in addition to magnetometry in order to correlate their crystal structures and magnetic properties. Both materials form in space group R3, yet as a result of the enhanced bending of key bond angles due to the effects of chemical pressure, the TC value of the magnetic Ni2+ sublattice is reduced from ∼6 K in Ba2La2NiW2O12 to 4 K in Sr2La2NiW2O12.

The Impact of Boron Compounds on the Structure and Ionic Conductivity of LATP Solid Electrolytes.

The increasing demand for safe and high-energy-density battery systems has led to intense research into solid electrolytes for rechargeable batteries. One of these solid electrolytes is the NASICON-type Li1+xAlxTi2-x(PO4)3 (LATP) material. In this study, different boron compounds (10% B2O3 doped, 10% H3BO3 doped, and 5% B2O3 + 5% H3BO3 doped) were doped at total 10 wt.% into the Ti4+ sites of an LATP solid electrolyte to investigate the structural properties and ionic conductivity of solid electrolytes using the solid-state synthesis method. Characterization of the synthesized samples was conducted using X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), and electrochemical impedance spectroscopy (EIS). The XRD patterns of the boron-doped LATP (LABTP) samples show that the samples have a rhombohedral phase with space group R3¯c together and low amounts of impurity phases. While all the LABTP samples exhibited similar ionic conductivity values of around 10-4 S cm-1, the LABTP2 sample doped with 10 wt.% H3BO3 demonstrated the highest ionic conductivity. These findings suggest that varying B3+ ion doping strategies in LATP can significantly advance the development of solid electrolytes for all-solid-state lithium-ion batteries.

Bulk photovoltaic effect and high mobility in the polar 2D semiconductor SnP2Se6.

The growth of layered 2D compounds is a key ingredient in finding new phenomena in quantum materials, optoelectronics, and energy conversion. Here, we report SnP2Se6, a van der Waals chiral (R3 space group) semiconductor with an indirect bandgap of 1.36 to 1.41 electron volts. Exfoliated SnP2Se6 flakes are integrated into high-performance field-effect transistors with electron mobilities >100 cm2/Vs and on/off ratios >106 at room temperature. Upon excitation at a wavelength of 515.6 nanometer, SnP2Se6 phototransistors show high gain (>4 × 104) at low intensity (≈10-6 W/cm2) and fast photoresponse (< 5 microsecond) with concurrent gain of ≈52.9 at high intensity (≈56.6 mW/cm2) at a gate voltage of 60 V across 300-nm-thick SiO2 dielectric layer. The combination of high carrier mobility and the non-centrosymmetric crystal structure results in a strong intrinsic bulk photovoltaic effect; under local excitation at normal incidence at 532 nm, short circuit currents exceed 8 mA/cm2 at 20.6 W/cm2.

Sextuplet luminescence with dynamically variable color/brightness in chromium activated gallium-silicate solid solution in R3 space group

The development of dynamic multi-color luminescence is a tremendous challenge for anti-counterfeiting. Herein, we have successfully synthesized Cr3+ activated gallium-silicate base material systems as the effective luminescent materials responsive to multiple field stimulation, exhibiting sextuplet luminescence including photoluminescence, strong red persistent luminescence (PersL), photo/thermo stimulated luminescence (PSL/TSL), photo-stimulated PersL and up-conversion luminescence (UCL). The luminescence quenching temperature is also improved in Cr3+,Yb3+,Er3+ co-doping sample relatives to Cr3+ single-doping phosphor. Especially, when Er3+ and Yb3+ are co-doped into Cr3+ activated phosphor system, UV preirradiated phosphor not only demonstrates an additional UCL from Er3+ ions accompanied with red PSL from the Cr3+ under NIR laser irradiation, but also leads to a dynamic change in color/brightness under the extension of NIR laser irradiation time. The multimode luminescence mechanisms are also proposed. Based on excellent luminescence characteristics, multi-color and multi-mode anti-counterfeiting patterns have been designed, especially appearing of dynamic anti-counterfeiting on luminescent color/brightness, which provides new dimensions for anti-counterfeiting technologies.

Giant barocaloric effects in sodium hexafluorophosphate and hexafluoroarsenate

Solid-state refrigeration using barocaloric materials is environmentally friendly and highly efficient, making it a subject of global interest over the past decade. Here, we report giant barocaloric effects in sodium hexafluorophosphate (NaPF6) and sodium hexafluoroarsenate (NaAsF6) that both undergo a cubic-to-rhombohedral phase transition near room temperature. We have determined that the low-temperature phase structure of NaPF6 is a rhombohedral structure with space group R3¯ by neutron powder diffraction. There are three Raman active vibration modes in NaPF6 and NaAsF6, i.e., F2g, Eg, and A1g. The phase transition temperature varies with pressure at a rate of dTt/dP = 250 and 310 K GPa−1 for NaPF6 and NaAsF6. The pressure-induced entropy changes of NaPF6 and NaAsF6 are determined to be around 45.2 and 35.6 J kg−1 K−1, respectively. The saturation driving pressure is about 40 MPa. The pressure-dependent neutron powder diffraction suggests that the barocaloric effects are related to the pressure-induced cubic-to-rhombohedral phase transitions.

Zhengminghuaite, Cu6Fe3As4S12, a new sulfosalt mineral from the Zimudang Carlin-type gold deposit in southwestern Guizhou, China

Abstract Zhengminghuaite, ideally Cu6Fe3As4S12, is a new Cu-Fe arsenosulfosalt found in the Zimudang Carlin-type gold deposit in southwestern Guizhou, China. It occurs as irregular, commonly fractured grains of several to a few tens of micrometers in the brecciated gold ores and is paragenetically associated with the late ore-stage mineral assemblage, including realgar, orpiment, pyrite, chalcopyrite, arsenopyrite, aktashite, christite, quartz, and calcite. Zhengminghuaite is opaque with a metallic luster and a conchoidal or uneven fracture. The Vickers microhardness (VHN10) is 219 kg/mm2 (range 192–247 kg/mm2), and the calculated density is 4.77(5) g/cm3. In reflected light, zhengminghuaite is whitish gray with weak bireflectance (whitish gray to pinkish tinted gray), very weak anisotropy, and no internal reflection. Electron microprobe analyses give the empirical formula (Cu5.92Hg0.08)Σ6.00 (Fe1.59Hg1.07Zn0.37)Σ3.03(As3.94Sb0.02)Σ3.96S11.93 on the basis of total cations = 13, with the simplified formula Cu6(Fe,Hg,Zn)3(As,Sb)4S12. Zhengminghuaite is trigonal, with space group R3. Unit-cell parameters determined from the single-crystal X-ray diffraction data are as follows: a = 13.5373(17) Å, c = 9.2354(13) Å, and V = 1465.7(4) Å3 (Z = 3). The eight strongest lines in the X-ray diffraction pattern are [d (Å) (I, %) (hkl)]: 3.0785 (67) (003), 3.0670 (100) (131), 2.6586 (89) (132), 1.8825 (97) (134), 1.8773 (82) (520), 1.6060 (89) (135), 1.6028 (81) (523), and 1.6012 (83) (261). The crystal structure of zhengminghuaite belongs to the nowackiite group and can be described as formed by (0001) layers composed of corner-sharing FeS4 and CuS4 tetrahedra that delimit two triangular cavities. Zhengminghuaite is the Fe-dominant analog at the divalent cations site of nowackiite (Cu6Zn3As4S12) and aktashite (Cu6Hg3As4S12). Paragenetic relationships indicate that zhengminghuaite and associated Hg- and Tlsulfosalts precipitated in response to the increase in sulfidation state and decrease in temperature of the late-ore stage hydrothermal fluid.

First‐Principles Calculation of Basic Properties of Rhombohedral Hafnium Oxide with Space Group R3

First‐Principles Calculation of Basic Properties of Rhombohedral Hafnium Oxide with Space Group R3

Enhanced photocatalytic removal of azo dye by the K3NaCo4(MoO4)6/H2O2 system

K3NaCo4(MoO4)6 photocatalyst has been prepared using a solid-state reaction method. First, its crystal structure is determined from single-crystal X-ray diffraction data. This material crystallizes in trigonal system, space group R3¯ (No.148) with cell parameters a = 14.434(3) Å and c = 19.811(6) Å. The crystal structure of the title compound can be described by the junction of ribbons and MoO4 tetrahedra by sharing vertices to give a three-dimensional framework in which Na+ and K+ cations are resided. Second, the as prepared sample has been characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR), Raman spectroscopy, UV–visible spectroscopy, scanning electron microscope (SEM) and EDX analysis. The SEM analysis demonstrates the presence of agglomerates with uniform nanoparticles having different crystallite sizes. FTIR and Raman spectra confirm the presence of characteristic MoO4 tetrahedra. Moreover, the optical band gap was found to be 3.5 eV. Finally, the photocatalytic removal of Acid Yellow 23 (AY-23) organic azo dye was investigated under solar light in the presence of K3NaCo4(MoO4)6 photocatalyst and H2O2. A good photocatalytic activity for the degradation of AY-23 dye has been noted with a removal rate reaching 98 % when adding H2O2 at optimum reaction. The elimination of AY-23 increased with the addition of 5 mM H2O2 concentration. The rate constant of the photocatalytic process in the K3NaCo4(MoO4)6/H2O2 system is about 1.2 × 10-1h−1.

Nonlinear Optical Activity of a Chiral Organic-Inorganic ([(NH3CH2CH2)3NH])2[MnBr5]Br5 Photoluminescent and Piezoelectric Crystal.

The family of Mn-based organic-inorganic hybrids has greatly expanded due to their advantages in applications. They also show superior bright and size-tunable photoluminescence and can be considered a perfect alternative to toxic lead-based compounds. In this work, we present the detailed structural, optical, and electrical characterization of ([(NH3CH2CH2)3NH])2[MnBr5]Br5. The title compound exhibits a unique type of inorganic arrangement created by the trigonal bipyramids. It crystallizes in noncentrosymmetric space group R32, indicating its optical activity, piezoelectricity, and second-order optical nonlinearity proven by the second harmonic of light measurements. The studied crystals exhibit intense photoluminescence originating from the Mn(II) ion 4T1(G) → 6A1 transition. The measured lifetime of the photoluminescence emission is ≤1.5 ms, while the measured quantum yield for both powder and crystal samples reaches ∼70%.

Amableite-(Ce), Na15[(Ce1.5Na1.5)Mn3]Mn2Zr3□Si[Si24O69(OH)3](OH)2⋅H2O, a new eudialyte-group mineral from Saint-Amable Sill, Québec, Canada

AbstractThe new eudialyte-group mineral amableite-(Ce), ideally Na15[(Ce1.5Na1.5)Mn3]Mn2Zr3□Si[Si24O69(OH)3](OH)2⋅H2O, was discovered in a peralkaline pegmatite at Saint-Amable Sill, Montérégie, Québec, Canada. The associated minerals are albite, microcline, aegirine, serandite, natrolite, yofortierite, and an unidentified titanosilicate forming minute grains. Amableite-(Ce) occurs as yellow equant or thick tabular crystals up to 2 mm across. The observed crystal forms are {0001}; the subordinate forms are {11$\bar{2}$0}, {10$\bar{1}$1}, and {10$\bar{1}$0}. Amableite-(Ce) is brittle, with a Mohs hardness of 5. D(meas) = 2.89(1), D(calc) = 2.899 g⋅cm–3. Amableite-(Ce) is optically anomalously biaxial (+) with α ≈ β = 1.603(2) and γ = 1.608(2). The chemical composition is (wt.%, electron microprobe, H2O measured by means of a modified Penfield method): Na2O 14.20, K2O 0.41, CaO 1.89, MnO 8.25, Fe2O3 2.40, La2O3 3.10, Ce2O3 4.19, Pr2O3 0.16, Nd2O3 0.59, SiO2 49.41, ZrO2 11.17, HfO2 0.24, TiO2 0.68, Nb2О5 1.54, Cl 0.26, H2O 1.70, –O≡Cl –0.06, total 100.13. The crystal structure was determined using single-crystal X-ray diffraction data and refined to R1 = 0.0423. Amableite-(Ce) is trigonal, space group R3, with a = 14.1340(3) Å, c = 30.3780(11) Å and V = 5255.6(3) Å3. The crystal-chemical formula is (Na12.93K0.27Ce0.06)Σ13.26[(Mn2.49Ce0.30Ca0.21)Σ3.00(Ce1.14Na1.04Ca0.82)Σ3.00](Mn1.05Fe0.90□1.05)Σ3.00(Zr2.85Ti0.12Hf0.03)Σ3.00(□0.40Nb0.36Si0.24)Σ1.00(Si0.88□0.12)Σ1.00[Si24(O70.44(OH)1.56)Σ72.00][(OH)2.20(H2O)1.27]Σ3.47Cl0.22 (Z = 3). Infrared and Raman spectra are given. The strongest lines of the powder X-ray diffraction pattern [d, Å (I, %)(hkl)] are: 11.34 (51)(101), 7.06 (76)(110), 4.312 (63)(205), 3.783 (38)(033), 3.538 (43)(027, 220), 2.963 (84)($\bar{3}$45), 2.837 (100)(404). The mineral is named after the discovery locality.

Stoichiometry and topological features of triple molybdates AxByCz(MoO4)n with the heteropolyhedral open MT-frameworks: Synthesis, crystal structure of Rb5{Hf1.5Co0.5(MoO4)6}, and comparative crystal chemistry

In the study of the Rb2MoO4–CoMoO4–Hf(MoO4)2 system a new compound, Rb5Hf1.5Сo0.5(MoO4)6, was obtained, which was synthesized by ceramic technology at 530°С for 80 h in air. Rb5Hf1.5Сo0.5(MoO4)6 single crystals were grown by spontaneous crystallization from a melt solution. Synthesized molybdate melt incongruently at 670 °C. The crystal structure has been refined using single-crystal X-ray diffraction data. Triple molybdate Rb5Hf1.5Сo0.5(MoO4)6 (a = 10.6169(4) Å, c = 38.1282(5) Å. V = 3722.02(2) Å3; space group R3‾c, Z = 6) is characterized by the heteropolyhedral open MT-framework formed by two types of MO6-octahedra and one type of MoO4-tetrahedron. Both MO6-octahedra are predominantly occupied by hafnium with the admixture of cobalt, but characterized by the different ratio between them. Large Rb + cations fill the large cavities and occupy A(1)O9- and A(2)O12-polyhedra. The topological features of the heteropolyhedral open MT-framework in related molybdates with the general formula AxByCz(MoO4)n are discussed.

Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure.

The compression behavior of [Rb(18-crown-6)][SbCl6] crystal under pressure up to 2.16 (3) GPa was investigated in a diamond anvil cell (DAC) using a mixture of pentane-isopentane (1:4) as the pressure-transmitting fluid. The compound crystallizes in trigonal space group R3 and no phase transition was observed in the indicated pressure range. The low value of pressure bulk modulus [9.1 (5) GPa] found in this crystal is a characteristic of soft materials with predominant dispersive and electrostatic interaction forces. The nonlinear relationship between unit-cell parameters under high pressure is attributed to the influence of reduced intermolecular H...Cl contacts under pressure over 0.73 GPa. It also explains the high compression efficiency of [Rb(18-crown-6)][SbCl6] crystals at relatively low pressures, resulting in a significant shift of the Rb atom to the center of the crown ether cavity. At pressures above 0.9 GPa, steric repulsion forces begin to play a remarkable role, since an increasing number of interatomic H...Cl and H...H contacts become shorter than the sum of their van der Waals (vdW) radii. Below 0.9 GPa, both unit-cell parameter dependences (P-a and P-c) exhibit hysteresis upon pressure release, demonstrating their influence on the disordered model of Rb atoms. The void reduction under pressure also demonstrates two linear sections with the inflection point at 0.9 GPa. Compression of the crystal is accompanied by a significant decrease in the volume of the voids, leading to the rapid approach of Rb atoms to the center of the crown ether cavity. For the Rb atom to penetrate into the center of the crown ether cavity in [Rb(18-crown-6)][SbCl6], it is necessary to apply a pressure of about 2.5 GPa to disrupt the balance of atomic forces in the crystal. This sample serves as a compression model demonstrating the influence of both attractive and repulsive forces on the change in unit-cell parameters under pressure.

K8CaSi10O25 – Synthesis, in-situ high-temperature single-crystal diffraction and heat capacity

Different sol-gel routes were tested to synthesize polycrystalline material of K8CaSi10O25. The best result in terms of phase purity was obtained using combustion synthesis with glycine as fuel. Single crystals were obtained from the devitrification of a glass. Cyclic single-crystal diffraction studies were carried out within the temperature range of ambient conditions to 873 K with different cooling rates. The crystal structure (space group R3c) at ambient temperature was consistent with previous investigations (a = 11.1135(6) Å, c = 21.9286(14) Å, V = 2345.5(2) Å3). A new high-temperature polymorph was discovered, showing the following crystallographic data at 873 K: space group R3‾m, a = 11.2251(8) Å, c = 11.1789(9) Å, V = 1219.9(2) Å3. On heating, an incommensurately modulated structure was observed between the two aforementioned modifications. The standard third-law entropy was determined from low-temperature Cp’s measured by relaxation calorimetry and amounts to S°(298 K) = 898.7 ± 6.3 J mol−1 K−1.

Canted antiferromagnetism in Y2 –xCaxFeTaO7 –δ solid solutions with a pyrochlore-like structure

The existence of Y2 – xCaxFeTaO7-δ solid solutions (x = = 0 – 0.075) with a pyrochlore-like layered structure was established. The appearance of the magnetic properties characteristic for canted antiferromagnets was observed as a result of structure distortions (space group R3¯ ® space group P3121) associated with a change of composition. Y2 – xCaxFeTaO7 –δ exhibits ferromagnetic properties already at 300 K.

Omadacycline dihydrate, C29H40N4O7·2H2O, from X-ray powder diffraction data.

The crystal structure of the title compound {systematic name: (4S,4aS,5aR,12aR)-4,7-bis-(di-methyl-amino)-9-[(2,2-di-methyl-propyl-amino)-meth-yl]-1,10,11,12a-tetra-hydroxy-3,12-dioxo-4a,5,5a,6-tetra-hydro-4H-tetra-cene-2-carb-oxamide dihydrate, C29H40N4O7·2H2O} has been solved and refined using synchrotron X-ray powder diffraction data: it crystallizes in space group R3 with a = 24.34430 (7), c = 14.55212 (4) Å, V = 7468.81 (2) Å3 and Z = 9. Most of the hydrogen bonds are intra-molecular, but two classical N-H⋯O inter-molecular hydrogen bonds (along with probable weak C-H⋯O and C-H⋯N hydrogen bonds) link the mol-ecules into a three-dimensional framework. The framework contains voids, which contain disordered water mol-ecules. Keto-enol tautomerism is apparently important in this mol-ecule, and the exact mol-ecular structure is ambiguous.