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Two new 3D metal–organic frameworks (MOFs) ZZUT1 and ZZUT2 were prepared through the reaction of tris-(4-carboxylphenyl) phosphineoxide (H3TPO) ligand with nitrate of neodymium and praseodymium by solvothermal method. The structure, fluorescence and photocatalytic properties of ZZUT1 and ZZUT2 were studied. The crystalline structure of two 3D Ln(III)-MOFs both exhibit triclinic system and P-1 space group. The results of fluorescence analysis showed that two 3D Ln(III)-MOFs could selectively recognize acetone molecule through the fluorescence quenching mechanism. Meanwhile, ZZUT1 and ZZUT2 showed good adsorption and degradation ability on organic dye methylene blue (MB) in photocatalytic condition, and the degradation efficiency can reach to more than 90%. [ABSTRACT FROM AUTHOR]

C14H15B2BrF4N4, orthorhombic, Pbca (no. 61), a = 11.970(1) Å, b = 10.049(1) Å, c = 27.847(1) Å, V = 3349.6 Å3, Z = 8, Rgt(F) = 0.0697, wRref(F2) = 0.1585, T = 296 K. CCDC no.: 2080820 [ABSTRACT FROM AUTHOR]

C22H20B2F4N4, orthorhombic, Pbca (no. 61), a = 9.2506(2) Å, b = 36.1677(13) Å, c = 12.9475(3) Å, V = 4331.9 Å3, Z = 8, Rgt(F) = 0.0729, wRref(F2) = 0.1992, T = 294.4 K. [ABSTRACT FROM AUTHOR]

Diethylaminocoumarin with imidazole as the bridge unit and phenyl rings appended was synthesized by conventional condensing method and routinely characterized by nuclear magnetic resonance and high resolution mass spectra technology. The absorption and emission behavior were studied in various polar environment. It exhibit highly emissive character in methanol with 89% emission quantum yield. In solid state, the fluorescence color shifts to yellow part with emission peak around 563 nm. Emission decay in solid state demonstrates the single index character of the excited dye molecules. Together with the conformation derived from single crystal structure, balanced driving force between regular and irregular packing trend leads to the highly emissive character. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Three novel Li 2 B phases are proposed. • These Li 2 B phases are more energy stable than Cmcm -Li 2 B at ambient pressure. • oC12–Li 2 B may be experimentally synthesized under ambient pressure. • hP6–Li 2 B has potential superconductivity. Abstract Few experimental and theoretical superconductivity works have focused on Li–B systems under the Li-rich regime. Here, we utilized the recently developed particle-swarm optimization method for structural search to propose three novel Li 2 B phases. These phases include the layered sandwich structure hP6–Li 2 B (P-3m1 , 164) and the two chain structures mS12–Li 2 B (C2/m , 12) and oC12–Li 2 B (Cmcm , 63). The structural stability of the three novel Li 2 B phases was confirmed on the basis of elastic constant and phonon dispersion calculations. Under ambient pressure, the three Li 2 B structures are notably more thermodynamically stable than the previously proposed Cmcm -Li 2 B structure and oC12–Li 2 B may be experimentally synthesized by α -LiB and Li. Electronic band structure and partial density of states analyses showed that our three proposed phases were metallic. The quasi-2D character in the band structure of hP6–Li 2 B was consistent with that of MgB 2 and indicated that hP6–Li 2 B has potential superconductive properties. Our electron–phonon coupling calculations illustrated that mS12– and oC12–Li 2 B exhibited superconductivity at 0.03 K under 10 Gpa and 0.14 K under 0 Gpa, respectively. Moreover, we found that hP6–Li 2 B has low superconductivity with a predicted T c of 0.09 K at 20 GPa, and its λ and T c values increased within the pressure range of 20–50 GPa and then decreased under pressures exceeding 60 GPa. The maximum λ and T c values under 60 GPa were 0.33 and 0.65 K, respectively. [ABSTRACT FROM AUTHOR]

Calcium intercalates of MoS 2 with nominal composition Ca x MoS 2 (0 ≤ x ≤ 0.50) were prepared in liquid ammonia. Ammonia molecules were also intercalated into MoS 2 along with Ca as revealed by thermogravimetric and gravimetric analysis. The intercalated products have a composition of Ca x (NH 3 ) y MoS 2 (0 ≤ y ≤ 0.40). The crystal structure of Ca 0.50 (NH 3 ) 0.40 MoS 2 was solved and refined from powder X-ray diffraction data. It exhibits a hexagonal symmetry (space group P -3 m 1) with a = 3.198(4) Å, c = 18.543(9) Å. The crystal structure of Ca 0.50 (NH 3 ) 0.40 MoS 2 was also investigated by Raman spectroscopy and transmission electron microscopy. Superstructure in the ab-plane and phase transition from 2H to 1T were not observed. Only samples with x in the range from 0.10 to 0.35 show superconducting properties and the T c - x phase diagram of the Ca x (NH 3 ) y MoS 2 system exhibits a dome-like behavior. The maximum T c of 8.6 K was observed in Ca 0.20 (NH 3 ) 0.17 MoS 2 , which is higher than the T c reported before in chemically doped transition metal dichalcogenides. The Ca 0.20 (NH 3 ) 0.17 MoS 2 is a type-II superconductor with H c2 (0) around 0.098 T and ξ (0) about 58.0 nm. [ABSTRACT FROM AUTHOR]

C14H15B2F4I2N4, triclinic, P1̄ (no. 2), a = 7.5458(7) Å, b = 8.5659(6) Å, c = 8.6089(5) Å, α = 108.189(6)°, β = 110.492(7)°, γ = 98.678(7)°, V = 473.6 Å3, Z = 1, Rgt(F) = 0.0334, wRref(F2) = 0.0831, T = 296.5 K. [ABSTRACT FROM AUTHOR]

C14H15B2F4I2N4, triclinic, P1̄ (no. 2), a = 7.5458(7) Å, b = 8.5659(6) Å, c = 8.6089(5) Å, α = 108.189(6)°, β = 110.492(7)°, γ = 98.678(7)°, V = 473.6 Å3, Z = 1, Rgt(F) = 0.0334, wRref(F2) = 0.0831, T = 296.5 K. [ABSTRACT FROM AUTHOR]

A specific Cu2+ sensor, 2-amino-3-(BODIPYmethyleneamino)maleonitrile (BDM), was established by a simple dehydration between BODIPY and diaminomaleonitrile. Cu2+ could be recognized by BDM over other competing metal ions in acetonitrile with distinct fluorescence emission signal response. Upon the addition of Cu2+ to BDM in acetonitrile, the maximum absorption at approximately 530 nm on the longer wavelength side was quenched, and the emission at 530 nm was ignited simultaneously. The fluorescence intensity enhancement could reach a maximum of 204 times the intensity of the BDM blank solution. The fluorescence "off-on" effect is established according to the Cu2+-induced fast intramolecular oxidative cyclization reaction, which could be deduced from the formation of an imidazole ring appended to the cyclization product (2-BODIPY-1 H -imidazole-4,5-dicarbonitrile, BMC). Single-crystal structure analysis of the sensor BDM and cyclization product BMC further demonstrated this oxidative cyclization. Finally, the Cu2+ recognition property of BDM was validated in SiHa cells and living zebrafish. Additionally, the blood-brain barrier of the zebrafish can be penetrated by the BDM dye and the neuron cells in the brain were stained. Unlabelled Image • Intramolecular oxidative cyclization reaction based sensor was established. • Single crystal structure analysis was also demonstrated. • Sensing property was validated in Siha cells and living vertebrate model, zebrafish. [ABSTRACT FROM AUTHOR]

C16H15BrS3, monoclinic, P21/n (no. 14), a = 9.6418(7) Å, b = 18.945(1) Å, c = 9.6625(7) Å, ( = 107.035(2)°, V = 1687.6 Å3, Z = 4, Rgt(F) = 0.0473, wRref(F2) = 0.1123, T = 296 K. [ABSTRACT FROM AUTHOR]

C14H15NO3, triclinic, P1̄ (no. 2), a = 7.127(2)Å, b = 7.496(2)Å, c = 12.610(3) Å, α = 87.778(3)°, β = 85.722(3)°, γ = 66.519(4)°, V = 616.1 Å3, Z = 2, Rgt(F) = 0.0474, wRref(F2) = 0.1205, T = 296 K. [ABSTRACT FROM AUTHOR]

Copyright of Zeitschrift für Kristallographie / New Crystal Structures is the property of De Gruyter and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Zeitschrift für Kristallographie / New Crystal Structures is the property of De Gruyter and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

C16H12O2S3, orthorhombic, Pbcn (no. 60), a = 10.8457(4) Å, b = 8.1000(3) Å, c = 17.6048(6) Å, V = 1546.6 Å3, Z = 4, Rgt(F) = 0.0401, wRref(F2) = 0.0953, T = 296 K. [ABSTRACT FROM AUTHOR]

C16H12O2S3, orthorhombic, Pbcn (no. 60), a = 10.8457(4) Å, b = 8.1000(3) Å, c = 17.6048(6) Å, V = 1546.6 Å3, Z = 4, Rgt(F) = 0.0401, wRref(F2) = 0.0953, T = 296 K. [ABSTRACT FROM AUTHOR]

C14H15B2BrF4N4, orthorhombic, Pbca (no. 61), a = 11.970(1) Å, b = 10.049(1) Å, c = 27.847(1) Å, V = 3349.6 Å3, Z = 8, Rgt(F) = 0.0697, wRref(F2) = 0.1585, T = 296 K. CCDC no.: 2080820 [ABSTRACT FROM AUTHOR]

C22H20B2F4N4, orthorhombic, Pbca (no. 61), a = 9.2506(2) Å, b = 36.1677(13) Å, c = 12.9475(3) Å, V = 4331.9 Å3, Z = 8, Rgt(F) = 0.0729, wRref(F2) = 0.1992, T = 294.4 K. [ABSTRACT FROM AUTHOR]