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C10H15Br2N5Ru, orthorhombic, P212121 (no. 19), a = 7.9081(4) Å, b = 8.4334(4) Å, c = 25.9374(13) Å, V = 1729.82(15) Å3, Z = 4, Rgt(F) = 0.0637, wRref(F2) = 0.1579, T = 173(2) K.

C38H66Br2O2OsP2, triclinic, P1‾ $P\overline{1}$ (no. 2), a = 10.4091(2) Å, b = 10.6868(2) Å, c = 21.3533(4) Å, α = 84.658(1)°, β = 89.764(1)°, γ = 64.918(1)°, V = 2140.36(7) Å3, Z = 2, R gt(F) = 0.0248, wR ref(F 2) = 0.0578, T = 173(2) K.

C12H9N2Br, triclinic, P1‾$\overline{1}$ (no. 2), a = 7.4005(13) Å, b = 9.4122(16) Å, c = 9.7916(17) Å, α = 98.235(9)°, β = 101.744(8)°, γ = 111.005(7)°, V = 605.69(18) Å3, Z = 2, Rgt(F) = 0.0209, wRref(F2) = 0.0514, T = 100(2) K.

C38H38Cl2N2P2Ru, monoclinic, P21/c (no. 14), a = 10.8827(3) Å, b = 30.6226(7) Å, c = 20.2089(4) Å, β = 93.8560(10)°, V = 6719.5(3) Å3, Z = 8, Rgt (F) = 0.0306, wRref (F 2) = 0.0636, T = 173(2) K.

C27H26P2S2, tetragonal, I4 (no. 79), a = 16.9196(12) Å, c = 9.4187(8) Å, V = 2696.3(4) Å3, Z = 4, R gt(F) = 0.0341, wR ref(F 2) = 0.0726, T = 173(2) K.

C26H22N2O2, monoclinic, P21/n (No. 14), a = 6.2362(2) Å, b = 16.3148(6) Å, c = 20.0521(7) Å, β = 94.308(1)°, V = 2034.38(12) Å3, Z = 4, Rgt(F) = 0.0439, wRref(F2) = 0.1088, T = 173 K.

C12H12I4Os2, orthorhombic, Pbca (no. 61), a = 11.9720(5) Å, b = 10.4991(4) Å, c = 13.2810(6) Å, V = 1669.36(12) Å3, Z = 4, Rgt(F) = 0.0349, wRref(F2) = 0.0848, T = 173(2) K.

C11H14Br2OOs, monoclinic, P21/c (no. 14), a = 10.3844(5) Å, b = 6.7833(3) Å, c = 19.0379(9) Å, β = 102.143(2)°, V = 1311.03(11) Å3, Z = 4, Rgt(F) = 0.0258, wRref(F2) = 0.0582, T = 173(2) K.

C22H28Br2O4Os2, orthorhombic, Pbca (no. 61), a = 10.8433(5)Å, b = 11.8395(5) Å, c = 18.7871(8) Å, V = 2411.87(18) Å3, Z = 4, Rgt(F) = 0.0511, wRref(F2) = 0.1061, T = 173 K.

The complex bis(acetonitrile)bromido(η6-1-isopropyl-4-methylbenzene)osmium(II) hexafluoroantimonate, [OsBr(C10H14)(CH3CN)2]SbF6 (1) crystallizes as a triclinic system in space group P1 (no. 2), consisting of two cationic osmium(II) complex ions and two anionic hexafluoroantimonate counterions in each cell. Density Functional Theory (DFT) calculations were performed at the B3LYP/LanL2DZ and B3LYP/Def2 − SVP/Def2 − TZVP levels of theory. Reactivity descriptors and charge transfer properties were computed using frontier molecular orbital analysis. The DFT-optimized model systems from both basis sets were comparable to the experimentally determined X-ray diffraction results. Hirshfeld surface analysis shows significant non-covalent interactions including hydrogen bonds and halogen interactions. The MTT technique was utilized to conduct an in vitro cytotoxicity assay of 1 against cancerous cell lines (MCF-7 and A549) and normal cells (HEK293). Complex 1 is potent towards cancer cells as evidenced by the IC50 values of 5.02 ± 0.05 µM for MCF-7 cells and 13.36 ± 0.04 µM for A549 cells. Complex 1 demonstrated lower toxicity to normal cells with an IC50 value of 26.76 ± 0.08 µM for the HEK293 cell line compared to the doxorubicin standard with an IC50 value of 1.2 ± 0.1 µM. [ABSTRACT FROM AUTHOR]

Herein, we report the removal of methylene blue (MB) dye from water by Cu(II)-quinoxaline, 3,3-thiodipropionate mixed ligand coordination polymer synthesized as [Cu2(TDPH)4(QNX)]·DMF. Characterization of the synthesized material was carried out by elemental analysis, thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), BET surface area analysis, X-ray diffraction (XRD) analysis, scanning electron microscopy (SEM), and UV–visible spectroscopy. ν(C = O) and ν(C–O) absorption bands were detected at 1735 and 1093 cm−1, respectively, while ν(C = N) was observed at 1608 cm−1 in the synthesized compound. The synthesized material was used as adsorbent for the removal of MB dye from aqueous solution using batch adsorption technique. The maximum adsorption capacity was found to be 7.9745 mg/g, while the maximum decolorization efficiency for the adsorbent was observed to be 99.04%. Adsorption data from the study fitted the Langmuir isotherm with an R2 value of 0.9815, while the adsorption kinetics followed the pseudo-second-order kinetic model with an R2 value of 0.9953. The results obtained from the study, therefore showed that the synthesized materials could be used as adsorbents in wastewater treatment. [ABSTRACT FROM AUTHOR]

C10H15Br2N5Ru, orthorhombic, P212121 (no. 19), a = 7.9081(4) Å, b = 8.4334(4) Å, c = 25.9374(13) Å, V = 1729.82(15) Å3, Z = 4, Rgt(F) = 0.0637, wRref(F2) = 0.1579, T = 173(2) K. [ABSTRACT FROM AUTHOR]

C38H66Br2O2OsP2, triclinic, P 1 ‾ (no. 2), a = 10.4091(2) Å, b = 10.6868(2) Å, c = 21.3533(4) Å, α = 84.658(1)°, β = 89.764(1)°, γ = 64.918(1)°, V = 2140.36(7) Å3, Z = 2, Rgt(F) = 0.0248, wRref(F2) = 0.0578, T = 173(2) K. [ABSTRACT FROM AUTHOR]

C38H66Br2O2OsP2, triclinic, P 1 ‾ (no. 2), a = 10.4091(2) Å, b = 10.6868(2) Å, c = 21.3533(4) Å, α = 84.658(1)°, β = 89.764(1)°, γ = 64.918(1)°, V = 2140.36(7) Å3, Z = 2, Rgt(F) = 0.0248, wRref(F2) = 0.0578, T = 173(2) K. [ABSTRACT FROM AUTHOR]

The negative environmental and human health challenges posed by sulfur oxides that are released upon combustion of fuel oils containing sulfur necessitate the development of methods for its removal, and hydroprocessing is the conventional technique. However, dibenzothiophene and its substituted derivatives are refractory. As such, the coordination polymers (CPs): [Co(tmdp)4Cl2]n1 and [Zn(tpa)2(tmdp)2·(H2O)2]n2, where tmdp is trimethylenedipyridine and tpa is terephthalic acid, were synthesized for application in adsorptive separation to selectively remove the refractory compounds. Spectroscopy techniques (UV-vis and FT-IR), single crystal XRD, micro-elemental analysis, TGA and SEM were used for characterization. Heat activation of both CPs was carried out to remove lattice solvent molecules before applying them in adsorption. Both CPs, showed good adsorption of dibenzothiophene (DBT) with maximum adsorption capacities of 49 mg g−1 and 44 mg g−1, respectively. The adsorption studies and theoretical studies carried out pointed to physisorption as the mechanism for adsorption of DBT in both CPs with interactions being predominantly dispersion forces between the ligands and DBT. [ABSTRACT FROM AUTHOR]

Coordination polymers (CPs) represent a potentially highly valuable class of materials for next-generation applications in heavy metal removal and as antibacterial agents. Ligands bearing sulfur donors are ideal candidates for the preparation of CPs for these applications since sulfur atom has lone pairs of electrons which could be donated to some metal ions, thereby binding the metals selectively; and it is also effective in disrupting bacterial functioning. Herein, we report, the synthesis of the crystal (1crys) and the powder (1powd) forms of the Zn(II)-based CP [Zn(TDPA)2(TMPy)2]n (1) (where TDPA = 3,3-thiodipropionic acid and TMPy = 4,4-trimethylenedipyridine). Structural elucidation of the CPs – 1crys and 1powd were undertaken by means of FTIR, TGA and PXRD. The 1powd was obtained in much higher yields than the 1crys, and heavy metal removal behavior and antibacterial activity of the former were extensively investigated. Excellent removal capacities of 667 mg/g for Ag(I) and for Pb(II) by 1powd in single batch studies were observed. Additionally, 1powd inhibited the growth of six common bacterial strains and showed minimum inhibitory concentrations comparable to reported antibacterial agents. The efficiency of 1powd for these applications is linked to the sulfur-containing ligand used in the construction of the CP and its polymeric structure. Overall, the ease of preparation, yield, outstanding heavy metal removal capacities and potency in inhibiting bacterial growth offers 1powd as a highly adaptable and multifunctional material. [ABSTRACT FROM AUTHOR]

C12H9N2Br, triclinic, P 1 ‾ (no. 2), a = 7.4005(13) Å, b = 9.4122(16) Å, c = 9.7916(17) Å, α = 98.235(9)°, β = 101.744(8)°, γ = 111.005(7)°, V = 605.69(18) Å3, Z = 2, Rgt(F) = 0.0209, wRref(F2) = 0.0514, T = 100(2) K. [ABSTRACT FROM AUTHOR]

C38H38Cl2N2P2Ru, monoclinic, P21/c (no. 14), a = 10.8827(3) Å, b = 30.6226(7) Å, c = 20.2089(4) Å, β = 93.8560(10)°, V = 6719.5(3) Å3, Z = 8, Rgt(F) = 0.0306, wRref(F2) = 0.0636, T = 173(2) K. [ABSTRACT FROM AUTHOR]

C27H26P2S2, tetragonal, I4 (no. 79), a = 16.9196(12) Å, c = 9.4187(8) Å, V = 2696.3(4) Å3, Z = 4, Rgt(F) = 0.0341, wRref(F2) = 0.0726, T = 173(2) K. [ABSTRACT FROM AUTHOR]