<i>DAJUST</i>: a suite of computer programs for pattern matching, space-group determination and intensity extraction from powder diffraction data

Vallcorba, Oriol; Rius, Jordi; Frontera, C.; Peral, Inma; Miravitlles, C.

doi:10.1107/s0021889812021152

Cited by 41 publications

(39 citation statements)

References 16 publications

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“…44) and the intensities extracted with DAjust soware 45 were introduced in the direct-space solution program TALP 46 to solve the crystal structure. Data of Edimim [FeCl 4 ] at 100 K were collected at the MSPD beamline (BL04) of ALBA Synchrotron using the microstrip MYTHEN-II detector (six modules, 1280 channels per module, 50 mm per channel, sample-to-detector distance 550 mm) with an energy of 20 keV (rened wavelength of 0.6193Å).…”

Section: Structural Characterizationmentioning

confidence: 99%

1-Ethyl-2,3-dimethylimidazolium paramagnetic ionic liquids with 3D magnetic ordering in its solid state: synthesis, structure and magneto-structural correlations

et al. 2015

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Two novel paramagnetic ionic liquids, comprised of a 1-ethyl-2,3-dimethylimidazolium (Edimim) cation and a tetrahaloferrate(III) (FeX 4 ) (X ¼ Cl and Br) anion were synthetized and characterized by thermal, structural, Raman spectroscopy and magnetic studies. The crystal structures, determined by synchrotron X-ray powder diffraction and single crystal X-ray diffraction at 100 K for Edimim [FeCl 4 ] and Edimim [FeBr 4 ] respectively, are characterized by layers of cations (in non-planar configuration) and anions stacked upon one another in a three-dimensional (3D) manner with several non-covalent interactions:halide-halide, hydrogen bond and anion-p. Magnetization measurements show the presence of threedimensional antiferromagnetic ordering below the Néel temperature (T N ) with the existence of a noticeable magneto-crystalline anisotropy in the bromide compound. The corresponding magnetostructural correlations evidence that the 3D magnetic ordering mainly takes place via Fe-X/X-Fe (X ¼ Cl and Br) interactions, displaying a higher superexchange magnetic interaction between the planes.Comparison with the Emim[FeX 4 ] (X ¼ Cl and Br) phases (Emim: 1-ethyl-3-methylimidazolium) reveals that the methylation at the C(2) position onto the imidazolium cation ring causes an increase of the melting point and a decrease of the T N . In contrast, the comparative study with Dimim[FeX 4 ] (X ¼ Cl and Br) compounds (Dimim: 1,3-dimethylimidazolium) shows a lower T N in the chloride compound, Edimim [FeCl 4 ], whereas it is higher for the bromide, Edimim [FeBr 4 ]. This fact is attributed to the spin delocalization of iron atoms in [FeBr 4 ] À and discards the hypothesis that a bigger imidazolium ion size causes a weaker magnetic coupling in paramagnetic ionic liquids based on tetrahaloferrate anions and imidazolium cations with 3D magnetic ordering in its solid state.

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Section: Structural Characterizationmentioning

confidence: 99%

1-Ethyl-2,3-dimethylimidazolium paramagnetic ionic liquids with 3D magnetic ordering in its solid state: synthesis, structure and magneto-structural correlations

et al. 2015

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“…The crystal structure of 1 and 2 was successfully solved following an ab initio methodology. The integrated intensities were extracted using the program DAJUST [35], and the crystal structure were solved by direct methods using the program XLENS [36]. For Compound 1, a starting structural model containing a total of 31 atoms in the asymmetric part of the unit cell was obtained.…”

Section: Structural Characterizationmentioning

confidence: 99%

High-Throughput Synthesis of Pillared-Layered Magnesium Tetraphosphonate Coordination Polymers: Framework Interconversions and Proton Conductivity Studies

et al. 2018

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Novel pillared-layered framework materials were synthesized by high-throughput or microwave-assisted methodology that contain Mg2+ and the zwitterionic linker HDTMP (hexamethylenediamine-N,N,N′,N′-tetrakis(methylenephosphonic acid)). Three compounds were structurally characterized by X-ray powder diffraction. In the compound {Mg[(HO3PCH2)2N(CH2)6N(CH2PO3H2)2]·(H2O)}n(1), obtained at 140 °C by hydrothermal or microwave-assisted reaction, the layers are built by isolated Mg2+ octahedra coordinated by oxygen atoms from six different zwitterionic HDTMP ligands. Each amino-bis(methylenephosphonate) moiety links three Mg2+ ions, bridging two of them through one phosphonate group and connecting the third polyhedron in a monodentate fashion. In Compound 2, {Mg[(HO3PCH2)2N(CH2)6N(CH2PO3H2)2]}n, hydrothermally synthesized at 180 °C, the layers are composed of bidentate amino-bis(methylenephosphonate) moieties connected to three Mg2+ ions, with one of the phosphonate groups acting as a bridging ligand. Various subtle structural changes are noted for the other two compounds. Thermodiffraction of 1 reveals that a crystalline-to-crystalline phase transformation occurs concomitantly with its dehydration, leading to a new anhydrous phase, namely, {Mg[(HO3PCH2)2N(CH2)6N(CH2PO3H2)2]}n(1deh). This process is fully reversible upon equilibrating the solid at room temperature. The reported compounds can adsorb ammonia and CO2. Compound 1 exhibits a moderate proton conductivity, ~1.5 × 10−5 S·cm−1 at 80 °C and 95% RH, that increases a half order of magnitude after experiencing a complete dehydration/rehydration process, 1→1deh→1.

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“…41 Indexing was carried out using TREOR90. 42 The model-free profile refinement was made using Dajust, 43 using Mythen-II data. The crystal structure was solved in � by applying cluster-based Patterson-function direct methods (Xlens_PD6).…”

Section: Synthesismentioning

confidence: 99%

Ag₂Cu₃Cr₂O₈(OH)₄: a new bidimensional silver–copper mixed-oxyhydroxide with in-plane ferromagnetic coupling

et al. 2017

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AgCuCrO(OH), a new Ag-Cu-Cr-O layered mixed oxide, prepared by soft hydrothermal heterogeneous reactions, is reported. The new phase is an oxyhydroxide and presents a structure with alternating brucite-like Cu-O and Ag-O layers connected by individual chromate groups. The crystallographic structure has been solved and refined from high resolution powder X-ray diffraction data and is supported by density functional theory calculations, yielding a triclinic, space group P1[combining macron], a = 5.3329(1) Å, b = 5.3871(1) Å, c = 10.0735(1) Å, α = 80.476(1)°, β = 87.020(1)°, γ = 62.383(1)°. Bond valence sums suggest the formulation of AgCuCrO(OH), an electronic state fully supported by X-ray photoelectron spectroscopy (XPS) and Cr K-edge X-ray absorption near edge structure (XANES) measurements. AgCuCrO(OH) exhibits bidimensional Cu-O-Cu ferromagnetic correlations that are apparent at much higher temperatures than in other similar Cu-O layered structures, without coupling between Cu-O layers, which represents a unique case in the recent family of silver copper oxides. The role of Ag inducing bidimensionality in copper oxides is therefore expanded further with the presence of chromate anions. Ab initio calculations using density functional theory show that the electronic states involved originate mainly from Cu and OH orbitals, with minor contributions from Cr and the O atoms linking the Cr tetrahedra to the brucitic Cu-O layer, and almost no contribution from Ag. Further modeling of the in-plane magnetic interactions between Cu atoms suggests that the coupled magnetized stripes are responsible for the observed behavior. The results are discussed in relation with previous Ag-Cu mixed oxide phases where metallic behavior or ferro-antiferro transitions had been observed. The structure of this new Ag-Cu-O phase as compared with previous silver copper oxides supports the conclusion that the Ag-Cu layered ordering is favored under oxidizing conditions.

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DAJUST: a suite of computer programs for pattern matching, space-group determination and intensity extraction from powder diffraction data

Cited by 41 publications

References 16 publications

1-Ethyl-2,3-dimethylimidazolium paramagnetic ionic liquids with 3D magnetic ordering in its solid state: synthesis, structure and magneto-structural correlations

1-Ethyl-2,3-dimethylimidazolium paramagnetic ionic liquids with 3D magnetic ordering in its solid state: synthesis, structure and magneto-structural correlations

High-Throughput Synthesis of Pillared-Layered Magnesium Tetraphosphonate Coordination Polymers: Framework Interconversions and Proton Conductivity Studies

Ag₂Cu₃Cr₂O₈(OH)₄: a new bidimensional silver–copper mixed-oxyhydroxide with in-plane ferromagnetic coupling

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DAJUST: a suite of computer programs for pattern matching, space-group determination and intensity extraction from powder diffraction data

Cited by 41 publications

References 16 publications

1-Ethyl-2,3-dimethylimidazolium paramagnetic ionic liquids with 3D magnetic ordering in its solid state: synthesis, structure and magneto-structural correlations

1-Ethyl-2,3-dimethylimidazolium paramagnetic ionic liquids with 3D magnetic ordering in its solid state: synthesis, structure and magneto-structural correlations

High-Throughput Synthesis of Pillared-Layered Magnesium Tetraphosphonate Coordination Polymers: Framework Interconversions and Proton Conductivity Studies

Ag2Cu3Cr2O8(OH)4: a new bidimensional silver–copper mixed-oxyhydroxide with in-plane ferromagnetic coupling

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Ag₂Cu₃Cr₂O₈(OH)₄: a new bidimensional silver–copper mixed-oxyhydroxide with in-plane ferromagnetic coupling