Zeitschrift für Kristallographie - Crystalline Materials最新文献

{"title":"Synthesis and characterization of (Pb1−x Sr x )MnBO4: a structural and spectroscopic study","authors":"Carla M. Uribe-Rincón, Mohammad Mangir Murshed, Thorsten M. Gesing","doi":"10.1515/zkri-2023-0056","DOIUrl":"https://doi.org/10.1515/zkri-2023-0056","url":null,"abstract":"The presence of <jats:italic>ns</jats:italic> <jats:sup>2</jats:sup> stereo-chemical active lone electron pairs (LEPs) causes asymmetric atomic environments around a given <jats:italic>p</jats:italic>-block cation, leading to change the crystal chemistry of a respective system. Here we report a series of mullite-type compounds to understand at what extend Sr<jats:sup>2+</jats:sup> replaces the stereochemical active Pb<jats:sup>2+</jats:sup> cation in (Pb<jats:sub>1−<jats:italic>x</jats:italic> </jats:sub>Sr<jats:sub> <jats:italic>x</jats:italic> </jats:sub>)MnBO<jats:sub>4</jats:sub>. Each member of the solid solution has been synthesized by conventional solid-state method. The polycrystalline samples are characterized using X-ray powder diffraction followed by Rietveld refinement. Substitution of Pb<jats:sup>2+</jats:sup> with Sr<jats:sup>2+</jats:sup> leads to contraction of the <jats:italic>a</jats:italic> lattice parameter with slight elongation in the <jats:italic>b</jats:italic> and <jats:italic>c</jats:italic> direction. For a difference of 1 pm of the ionic radius between Sr<jats:sup>2+</jats:sup> and Pb<jats:sup>2+</jats:sup>, the cell volume contracts about 4 % between the end members as the spatial requirement of the LEP activity in the MBO<jats:sub>4</jats:sub> <jats:sup>2−</jats:sup> channels significantly decreases. Within the solid solution, two distinct Pb/Sr–O<jats:sub>2</jats:sub> bond distances significantly differ, which gradually decreases with increasing strontium content leading to a more symmetric coordination around strontium. The calculated BVS of Pb<jats:sup>2+</jats:sup>/Sr<jats:sup>2+</jats:sup> exhibits a linear correlation with the Wang–Liebau eccentricity parameter, indicating to an increased bonding ability cation. The vibrational properties are characterized by both Raman and FTIR spectroscopy, complementing the XPRD results. Electronic band gaps of selected (Pb<jats:sub>1−<jats:italic>x</jats:italic> </jats:sub>Sr<jats:sub> <jats:italic>x</jats:italic> </jats:sub>)MnBO<jats:sub>4</jats:sub> samples were obtained from diffuse reflectance spectroscopy data. Additionally, the Sr containing samples show higher thermal stability than the Pb containing counterparts.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"314 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140047662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the crystal and molecular structures of methenolone and drostanolone enanthate","authors":"Alexandru Turza, Maria O. Miclăuș, Gheorghe Borodi","doi":"10.1515/zkri-2023-0050","DOIUrl":"https://doi.org/10.1515/zkri-2023-0050","url":null,"abstract":"Methenolone and drostanolone are two popular synthetic anabolic-androgenic agents and dihydrotestosterone derivatives which belong to the steroid family. Two esterified prodrugs of methenolone and drostanolone, in the form of methenolone and drostanolone enanthate, have been described from a structural point of view. The crystal structure of drostanolone enanthate was determined by single crystal X-ray diffraction, while the crystal structure of methenolone enanthate was solved by the powder X-ray diffraction technique. The nature and magnitudes of intermolecular interactions were analysed quantitatively by means of crystal lattice energies and Hirshfeld surfaces.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140009711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ca3Ru3Zn13 – a zinc-rich intermetallic phase composed of closest-packed layers","authors":"Jutta Kösters, Valentin Antoine Chamard, Samir F. Matar, Wilma Pröbsting, Theresa Block, Rainer Pöttgen","doi":"10.1515/zkri-2023-0044","DOIUrl":"https://doi.org/10.1515/zkri-2023-0044","url":null,"abstract":"Ca<jats:sub>3</jats:sub>Ru<jats:sub>3</jats:sub>Zn<jats:sub>13</jats:sub> was synthesized from the elements in a tantalum tube in a muffle furnace. The sample was annealed to 1123 K followed by slow cooling to enhance crystal growth. Ca<jats:sub>3</jats:sub>Ru<jats:sub>3</jats:sub>Zn<jats:sub>13</jats:sub> was characterized through a Guinier powder pattern. The structure was refined from single crystal X-ray diffractometer data: new type, <jats:italic>Pbcn</jats:italic>, <jats:italic>a</jats:italic> = 522.92(5), <jats:italic>b</jats:italic> = 1792.72(14), <jats:italic>c</jats:italic> = 2789.6(2) pm, <jats:italic>wR</jats:italic>2 = 0.0590, 3451 <jats:italic>F</jats:italic> <jats:sup>2</jats:sup> values, 177 variables. One can describe the Ca<jats:sub>3</jats:sub>Ru<jats:sub>3</jats:sub>Zn<jats:sub>13</jats:sub> structure by a stacking of closest packed layers of compositions Ca<jats:sub>6</jats:sub>Zn<jats:sub>10</jats:sub>, Ca<jats:sub>6</jats:sub>Zn<jats:sub>12</jats:sub> and Ru<jats:sub>6</jats:sub>Zn<jats:sub>15</jats:sub>. The calcium atoms have high coordination numbers: Ca1@Zn<jats:sub>13</jats:sub>Ru<jats:sub>3</jats:sub>Ca<jats:sub>2</jats:sub>, Ca2@Zn<jats:sub>15</jats:sub>Ru<jats:sub>4</jats:sub>Ca, Ca3@Zn<jats:sub>15</jats:sub>Ru<jats:sub>4</jats:sub>Ca and Ca4@Zn<jats:sub>15</jats:sub>Ru<jats:sub>4</jats:sub>Ca. The shortest interatomic distances occur between the ruthenium and zinc atoms (255–273 pm). The Ru1@Zn<jats:sub>8</jats:sub>, Ru2@Zn<jats:sub>10</jats:sub> and Ru3@Zn<jats:sub>8</jats:sub> polyhedra condense via common edges to the [Ru<jats:sub>3</jats:sub>Zn<jats:sub>13</jats:sub>] substructure which hosts the calcium atoms. The zinc substructure consists of 15 crystallographically independent zinc sites with a broader range of Zn–Zn distances (255–307 pm).","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139751067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and luminescent properties of a quinary borate-phosphate compound CsNa2Dy2(BO3)(PO4)2","authors":"Kai Liu, Shipeng Yang, Junfeng Tian, Peixin Zhang, Xiaohan Hei, Zhongfeng Jiang","doi":"10.1515/zkri-2023-0052","DOIUrl":"https://doi.org/10.1515/zkri-2023-0052","url":null,"abstract":"Borate-phosphates exhibit a wide range of compositional and structural diversity, making them ideal hosts for luminescent materials. In this work, a new borate-phosphate compound CsNa<jats:sub>2</jats:sub>Dy<jats:sub>2</jats:sub>(BO<jats:sub>3</jats:sub>)(PO<jats:sub>4</jats:sub>)<jats:sub>2</jats:sub> has been prepared under high temperature solution growth method. It crystallizes in an orthorhombic space group <jats:italic>Cmcm</jats:italic> with the following lattice parameters determined by single-crystal X-ray diffraction: <jats:italic>a</jats:italic> = 6.9709(5), <jats:italic>b</jats:italic> = 14.9699(11), <jats:italic>c</jats:italic> = 10.6480(8) Å, <jats:italic>z</jats:italic> = 4. Its structure contains isolated BO<jats:sub>3</jats:sub> planar triangles and PO<jats:sub>4</jats:sub> tetrahedra, which are interconnected by Cs<jats:sup>+</jats:sup>, Na<jats:sup>+</jats:sup> and Dy<jats:sup>3+</jats:sup> ions. Solid solutions of CsNa<jats:sub>2</jats:sub>Y<jats:sub>2(1−<jats:italic>x</jats:italic>)</jats:sub>Dy<jats:sub>2<jats:italic>x</jats:italic> </jats:sub>(BO<jats:sub>3</jats:sub>)(PO<jats:sub>4</jats:sub>)<jats:sub>2</jats:sub> (<jats:italic>x</jats:italic> = 0 − 0.08) are prepared and exhibit a yellow emissive luminescence by near-UV excitation due to the <jats:sup>4</jats:sup>F<jats:sub>9/2</jats:sub> → <jats:sup>6</jats:sup>H<jats:sub>(13/2, 15/2)</jats:sub> transitions of Dy<jats:sup>3+</jats:sup>. The optimized concentration of Dy<jats:sup>3+</jats:sup> is <jats:italic>x</jats:italic> = 0.01, and if over this critical value, the luminescent intensity will decrease due to concentration quenching. The Commission International de L’Eclairage (CIE) coordinates for CsNa<jats:sub>2</jats:sub>Y<jats:sub>1.98</jats:sub>Dy<jats:sub>0.02</jats:sub>(BO<jats:sub>3</jats:sub>)(PO<jats:sub>4</jats:sub>)<jats:sub>2</jats:sub> are (<jats:italic>x</jats:italic> = 0.377, <jats:italic>y</jats:italic> = 0.404), corresponding to yellow color. The prepared phosphor may serve as a yellow phosphor for NUV-excited LEDs.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139553396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-pressure/high-temperature synthesis of the first walstromite-analogue borate Tm2CrB3O9","authors":"Tobias A. Teichtmeister, Stefan Schwarzmüller, Klaus Wurst, Gunter Heymann, Hubert Huppertz","doi":"10.1515/zkri-2023-0046","DOIUrl":"https://doi.org/10.1515/zkri-2023-0046","url":null,"abstract":"Tm<jats:sub>2</jats:sub>CrB<jats:sub>3</jats:sub>O<jats:sub>9</jats:sub> was obtained by high-pressure/high-temperature syntheses at 7.5 GPa and 850 °C. The compound crystallizes homeotypically to walstromite in the triclinic space group <jats:inline-formula> <jats:alternatives> <m:math xmlns:m=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\"> <m:mi>P</m:mi> <m:mover> <m:mn>1</m:mn> <m:mo>¯</m:mo> </m:mover> </m:math> <jats:tex-math>$Pbar{1}$</jats:tex-math> <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/j_zkri-2023-0046_ineq_001.png\" /> </jats:alternatives> </jats:inline-formula> (no. 2) with the unit cell parameters <jats:italic>a</jats:italic> = 5.9118(4) Å, <jats:italic>b</jats:italic> = 5.9148(4) Å, <jats:italic>c</jats:italic> = 8.3575(6) Å, <jats:italic>α</jats:italic> = 83.64(1)°, <jats:italic>β</jats:italic> = 71.19(1)°, and <jats:italic>γ</jats:italic> = 79.93(1)°, and two formula units per cell. Single-crystal and powder diffraction data are accompanied by an infrared spectroscopic investigation and the structural features of this new compound are discussed in detail.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139056531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ytterbium valence ordering in the low-temperature superstructure of Yb2Pd2Cd","authors":"Jutta Kösters, Rainer Pöttgen","doi":"10.1515/zkri-2023-0043","DOIUrl":"https://doi.org/10.1515/zkri-2023-0043","url":null,"abstract":"Abstract The intermetallic ytterbium compound Yb2Pd2Cd shows a structural phase transition at ∼150 K. The structures of the room-temperature (Mo2B2Fe type, P4/mbm, a = 757.07(7), c = 371.99(4) pm, wR2 = 0.0620, 272 F 2 values, 12 variables) and low-temperature (new type, P4/mbm, a = 747.26(4), c = 741.46(4) pm, wR2 = 0.0384, 511 F 2 values, 19 variables) modifications were refined from single crystal X-ray diffractometer data. The superstructure formation corresponds to an isomorphic transition of index 2. The driving force for the structural phase transition is an ytterbium charge ordering (the superstructure exhibits two crystallographically independent ytterbium sites) with a much higher degree of divalent ytterbium in the low-temperature modification. The striking structural feature concerns the ytterbium–palladium coordination with different Yb–Pd distances: longer ones for predominantly divalent Yb1 (2 × 284.7 and 4 × 296.1 pm, ∅ = 292.3 pm) and shorter ones for trivalent Yb2 (2 × 277.5 and 4 × 288.4 pm, ∅ = 284.8 pm).","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"43 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138943595","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Finding the ‘Goldilocks Zone’: cationic size and tilting of carbodiimide and cyanamide anions","authors":"Juan Medina-Jurado, Alex J. Corkett, R. Dronskowski","doi":"10.1515/zkri-2023-0049","DOIUrl":"https://doi.org/10.1515/zkri-2023-0049","url":null,"abstract":"Abstract Solid-state carbodiimides and cyanamides are a group of compounds that generally shows motifs of layered structures, with an alternating sequence of metal cations and NCN2− anions. A study of the relationship between the ionic sizes in the cation layer and the crystal structures found is presented using the geometric characteristics of the NCN2− coordination environment. The results of this analysis reveal a ‘Goldilocks zone’ of cationic sizes, from Al3+ to Tl+, that are capable of forming stable “layered” metal carbodiimide structures. Furthermore, by employing a vectorial approach a correlation between the size difference of the cations and the degree of tilting of the NCN2− framework has been found, capable of predicting the likelihood of new phases crystallizing in such structures.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"47 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138943805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The HfFe2Si2 type silicides ScT 2Si2 (T = Ru, Rh, Os) – structure and solid-state 29Si/45Sc NMR spectroscopy","authors":"Aylin Koldemir, Josef Maximilian Gerdes, Maximilian Kai Reimann, Michael Ryan Hansen, Rainer Pöttgen","doi":"10.1515/zkri-2023-0048","DOIUrl":"https://doi.org/10.1515/zkri-2023-0048","url":null,"abstract":"The silicides Sc<jats:italic>T</jats:italic> <jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> (<jats:italic>T</jats:italic> = Ru, Rh, Os) were synthesized by arc-melting of the elements and subsequent annealing in sealed silica ampoules. They crystallize with the rarely observed HfFe<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> type structure, space group <jats:italic>Pbcm</jats:italic>. The structures of ScRu<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> (<jats:italic>a</jats:italic> = 761.64(4), <jats:italic>b</jats:italic> = 730.70(6), <jats:italic>c</jats:italic> = 521.07(6) pm, w<jats:italic>R</jats:italic> = 0.0314, 633 <jats:italic>F</jats:italic> <jats:sup>2</jats:sup> values, 31 variables) and ScOs<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> (<jats:italic>a</jats:italic> = 771.10(8), <jats:italic>b</jats:italic> = 736.68(7), <jats:italic>c</jats:italic> = 521.88(5) pm, w<jats:italic>R</jats:italic> = 0.0479, 623 <jats:italic>F</jats:italic> <jats:sup>2</jats:sup> values, 31 variables) were refined from single crystal X-ray diffractometer data. The refinements showed small degrees of Ru/Si respectively Os/Si mixing on one 4<jats:italic>c</jats:italic> site, leading to the refined compositions ScRu<jats:sub>1.96(1)</jats:sub>Si<jats:sub>2.04(1)</jats:sub> and ScOs<jats:sub>1.91(1)</jats:sub>Si<jats:sub>2.09(1)</jats:sub>. The monomeric building units in both structures are two slightly distorted, crystallographically independent RuSi<jats:sub>5</jats:sub> respectively OsSi<jats:sub>5</jats:sub> square pyramids, which are condensed via common edges. The resulting densely packed [Ru<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub>] and [Os<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub>] networks leave voids for the scandium atoms with coordination number 18: Sc@Si<jats:sub>8</jats:sub>Ru<jats:sub>8</jats:sub>Sc<jats:sub>2</jats:sub> and Sc@Si<jats:sub>8</jats:sub>Os<jats:sub>8</jats:sub>Sc<jats:sub>2</jats:sub>. Temperature dependent magnetic susceptibility measurements of ScRu<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> and ScOs<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> indicate Pauli paramagnetism. Solid-state <jats:sup>29</jats:sup>Si and <jats:sup>45</jats:sup>Sc static and MAS NMR spectroscopy reveal significant Knight shifts and a strong influence of the <jats:italic>T</jats:italic>/Si mixing on the experimental NMR line shapes. A larger overall <jats:sup>29</jats:sup>Si magnetic shift for ScRu<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub> compared to ScOs<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub>, although with a negative sign for one of the <jats:sup>29</jats:sup>Si resonances, suggests stronger paramagnetic effects for ScRu<jats:sub>2</jats:sub>Si<jats:sub>2</jats:sub>, in agreement with the magnetic susceptibility measurements.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138824573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A bibliographic survey of the structural chemistry of the Group 13 dithiophosphates and dithiophosphinates","authors":"Edward R. T. Tiekink","doi":"10.1515/zkri-2023-0045","DOIUrl":"https://doi.org/10.1515/zkri-2023-0045","url":null,"abstract":"A survey of the crystallographically determined structures of the Group 13 dithiophosphates and dithiophosphinates is presented with a focus upon both the molecular structures and supramolecular association involving the heavy element. Only small numbers of aluminium(III) (two) and gallium(III) (one) structures are known and these along with the 10 indium(III) examples have a preponderance towards homoleptic species with most coordination geometries based on an octahedron owing to the presence of symmetrically or almost symmetrically chelating phosphorodithiolato ligands; the notable exception is the gallium species which has an approximately tetrahedral geometry as two of the dithiophosphinate ligands coordinate in a monodentate mode. Diverse molecular structures are noted for the four heteroleptic examples of the lighter Group 13 elements which assemble in their crystals employing intermolecular interactions that do not involve the central element, as with the homoleptic structures. A completely different situation is evident for the thallium(I)/(III) structures which display a diverse array of coordination geometries and which usually assemble via Tl⋯S triel-bonding interactions; in the supramolecular assembly of thallium(I) crystals, Tl(lone-pair)⋯π(aryl) interactions are often observed.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138579495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of а series of 1-substituted imidazol-4,5-dicarboxylic acids","authors":"Maria A. Brusina, Vladislav V. Gurzhiy, Leonid V. Myznikov, Viktor V. Iljin, Stanislav M. Ramsh, Levon B. Piotrovskiy","doi":"10.1515/zkri-2023-0022","DOIUrl":"https://doi.org/10.1515/zkri-2023-0022","url":null,"abstract":"Crystal structure of a series of 1-alkylimidazole-4,5-dicarboxylic acids has been determined. It is shown that an increase in the length of the alkyl group leads to drastic changes in the crystal and molecular structures. 1-Methyl and 1-ethylimidazole-4,5-dicarboxylic acid crystallize in zwitterionic form, but 1-propyl- and 1-butylimidazole-4,5-dicarboxylic acid crystallize as rare equimolar mixture of neutral and zwitterionic tautomeric forms. The observed changes in the crystal and molecular structures are apparently associated with the steric factor, which determines both the packing method and the tautomeric composition of the unit cell.","PeriodicalId":23855,"journal":{"name":"Zeitschrift für Kristallographie - Crystalline Materials","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138542061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}