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C15H12Br0.2Cl0.8N2O3Re1, monoclinic, P21/c (no. 14), a = 14.6713(4) Å, b = 11.4724(3) Å, c = 9.6206(3) Å, β = 106.592 (3), V = 1551.87(8) Å3, Z = 4, Rgt(F) = 0.0452, wRref(F2) = 0.1110, T = 149.99(10) K.

To gain insights into the activity of metal‐based drugs against SARS‐CoV‐2, five rhenium complexes, namely fac‐[Re(CO)3(acac)(PPh2Cy)] (I), fac‐[Re(CO)3(acac)(PPhCy2)] (II), fac‐[Re(CO)3(acac)(PCy3)] (III), fac‐[Re(CO)3(acac)(P(m‐tolyl)3)] (IV), and fac‐[Re(CO)3(acac)(P(p‐tolyl)3)] (V), with acac=acetylacetonato, PPh2Cy=cyclohexyldiphenylphosphine, PPhCy2=dicyclohexylphenylphosphine, PCy3=tricyclohexylphosphine, P(m‐tolyl)3=tri(m‐tolyl)phosphine, and P(p‐tolyl)3=tri(p‐tolyl)phosphine, were docked in the binding pockets of main protease, spike glycoprotein, and RNA‐dependent RNA polymerase. The resulting binding sites revealed potent SARS‐CoV‐2 inhibition, resulting from the formation of classical N−H⋅⋅⋅O and O−H⋅⋅⋅O hydrogen bonds, carbon C−H⋅⋅⋅O H‐bonds, hydrophobic contacts, as well as non‐conventional interactions such as weak C−H⋅⋅⋅N interactions, H⋅⋅⋅H, C⋅⋅⋅H/H⋅⋅⋅C, C⋅⋅⋅lp/lp⋅⋅⋅C and lp⋅⋅⋅lp contacts, cation‐π interactions and π⋅⋅⋅π stacking in the targets' binding pockets. Moreover, we have optimized the molecular structures of these compounds using DFT methods and correlated them correspondingly to their crystal structures. We have estimated and evaluated the associated frontier molecular orbitals, as well as the global reactivity descriptors for which we have discussed the compounds' reactivity. We have also examined intermolecular interactions by carrying out a Hirshfeld surface (HS) analysis, which showed the presence of C−H⋅⋅⋅H−C, C−H⋅⋅⋅C interactions, C−H⋅⋅⋅O non‐classical hydrogen bonds and π⋅⋅⋅π stacking, as well as non‐conventional π⋅⋅⋅lp and lp⋅⋅⋅lp interactions. [ABSTRACT FROM AUTHOR]

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking the lives of millions each year. As a result, scientists are now exploring the possibility of metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) complexes have demonstrated tremendous promise as cancer-fighting medications. Therefore, the intent of this research is to investigate theoretically the spectral properties, compute density functional theory (DFT), and simulate molecular docking of polypyridyl coordinated Re(I) complexes containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy coordinated in (1a), 4,4′-DiMBpy coordinated in (2a), and 4,4′-DiMoxBp coordinated in (3a) for cancer therapy application. Intriguingly, the complex Re(2a) achieved the greatest MolDock score and H-bond energy following interactions with the target receptors utilized, followed by Re(1a) and Re(3), respectively. Thus elucidating the studied compounds to be efficient in the mitigation of breast cancer. [ABSTRACT FROM AUTHOR]

C63H39Cl12Eu2N6O8, triclinic, P1̄ (no. 2), a = 10.720(5) Å, b = 12.232(5) Å, c = 14.267(5) Å, α = 65.288(32)°, β = 71.325(5)°, γ = 88.067(5)°, V = 1599.1(11) Å3, Z = 1, Rgt(F) = 0.0358, wRref(F2) = 0.0785, T = 293(2) K.

C29H28O5PRe, triclinic, P1̄ (no. 2), a = 12.733(7) Å, b = 18.668(11) Å, c = 24.779(15) Å, α = 101.442(20)°, β = 100.844(18)°, γ = 104.240(19)°, V = 5419(9) Å3, Z = 8, Rgt(F) = 0.0307, wRref(F2) = 0.0772, T = 100 K.

C22H20BrN3O2, monoclinic, P21/c (no. 14), a = 15.889(12) Å, b = 16.332(13) Å, c = 7.324(5) Å, β = 94.985(5), V = 1893(2) Å3, Z = 4, Rgt(F) = 0.0295, wRref(F2) = 0.0790, T = 100(2) K.

C29H28O5PRe, monoclinic, P21/n (no. 14), a = 10.548(5) Å, b = 22.996(5) Å, c = 11.022(5) Å, β = 98.011(5)°, V = 2647.4(18) Å3, Z = 4, Rgt(F) = 0.0306, wRref(F2) = 0.0911, T = 100 K.

C27H24O5PRe, triclinic, P1̄ (no. 2), a = 9.0305(17) Å, b = 12.084(2) Å, c = 12.403(2) Å, α = 89.688(6)°, β = 70.083(6)°, γ = 76.315(6)°, V = 1232.2(4) Å3, Z = 2, Rgt(F) = 0.0180, wRref(F2) = 0.0432, T = 100(2) K.

C30H22N4O18Re2, monoclinic, P21/c (no. 14), a = 10.167(7) Å, b = 17.57(1) Å, c = 19.95(1) Å, β = 98.75(1)°, V = 3522(9) Å3, Z = 4, Rgt(F) = 0.0275, wRref(F2) = 0.0633, T = 100(2) K.

C16H21O8N2F6Re, triclinic, P1̅, a = 9.161(5) Å, b = 10.283(5) Å, c = 12.974(5) Å, α = 87.739(5)°, β = 78.339(5)°, γ = 75.047(5)°, V = 1156.3(10) Å3, Z = 2, Rgt(F) = 0.037, wRref(F2) = 0.1012, T = 100(2) K.

C34H24Mn2N2O8, triclinic, P1̅ (no. 2) a = 7.737(5) Å, b = 9.483(5) Å, c = 11.309(5) Å, β = 102.514(5)°, V = 766.6(7) Å3, Z = 1, Rgt(F) = 0.0478, wRref(F2) = 0.1297, T = 100(2) K

C8H20Cl6N1Ta1, monoclinic, P21/n (no. 14), a = 7.1550(4) Å, b = 10.0090(6) Å, c = 11.6290(4) Å, β = 98.487(5)°, V = 823.7(8) Å3, Z = 2, Rgt(F) = 0.0207, wRref(F2) = 0.0531, T = 100(2) K.

C7H3N2O7, C8H20N, monoclinic, P21/n, a = 11.477(3) Å, b = 6.858(1) Å, c = 21.254(5) Å, β = 92.96(1)°, V = 1670.6(9) Å3, Z = 4, Rgt(F) = 0.0432, wRref(F2) = 0.1279, T = 100(2) K.

C20H15N3O·H2O, triclinic, P1̅ (No. 2), a = 7.066(3) Å, b = 9.996(4) Å, c = 12.873(5) Å, α = 86.007(14)°, β = 74.861(14)°, γ = 69.596(13)°, V = 822.4(6) Å3, Z = 2, Rgt(F) = 0.0424, wRref(F2) = 0.1241, T = 100 K.

C21H14ClN, orthorhombic, Pca21 (No. 29), a = 7.6860(5) Å, b = 10.1610(5) Å, c = 19.8990(5) Å, V = 1554.1(13) Å3, Z = 4, Rgt(F) = 0.0318, wRref(F2) = 0.0783, T = 100(2) K.

C15H15Cl2NbO4, monoclinic, P21/n (no. 14), a = 16.623(4) Å, b = 6.855(2) Å, c = 16.690(4) Å, β = 114.238(8)°, V = 1734.2 Å3, Z = 4, Rgt(F) = 0.0404, wRref(F2) = 0.111, T = 100 K.

CH10CoKO10P2, orthorhombic, Pnma (no. 62), a = 14.034(2) Å, b = 9.322(5) Å, c = 8.504(4) Å, V = 1112.5 Å3, Z = 4, Rgt(F) = 0.0367, wRref(F2) = 0.1061, T = 100 K.

C26H28O5PRe, monoclinic, P21/n (no. 14), a = 11.752(5) Å, b = 12.417(4) Å, c = 17.185(5) Å, β = 91.921(4)°, V = 2506.3 Å3, Z = 4, Rgt(F) = 0.0238, wRref(F2) = 0.054, T = 101 K.

C18H23Cl2CuN3, monoclinic, P21/c (no. 14), a = 8.291(2) Å, b = 13.970(3) Å, c = 15.330(3) Å, β = 90.328(5)°, V = 1775.6 Å3, Z = 4, Rgt(F) = 0.0272, wRref(F2) = 0.0736, T = 101 K.

C15H12Br0.2Cl0.8N2O3Re1, monoclinic, P21/c (no. 14), a = 14.6713(4) Å, b = 11.4724(3) Å, c = 9.6206(3) Å, β = 106.592 (3), V = 1551.87(8) Å3, Z = 4, Rgt(F) = 0.0452, wRref(F2) = 0.1110, T = 149.99(10) K. [ABSTRACT FROM AUTHOR]

Each central platinum(II) atom in the crystal structures of chlorido­[dihy­droxybis­(1-imino­eth­oxy)arsanido-κ3N,As,N']platinum(II), [Pt(C4H10AsN2O4)Cl] (1), and of chlorido­[dihy­droxybis­(1-imino­prop­oxy)arsanido-κ3N,As,N']platinum(II), [Pt(C6H14AsN2O4)Cl] (2), is coordinated by two nitro­gen donor atoms, a chlorido ligand and to arsenic, which, in turn, is coordinated by two oxygen donor ligands, two hydroxyl ligands and the platinum(II) atom. The square-planar and trigonal-bipyramidal coordination environments around platinum and arsenic, respectively, are significantly distorted with the largest outliers being 173.90(13) and 106.98(14)° for platinum and arsenic in (1), and 173.20(14)° and 94.20(9)° for (2), respectively. One intra­molecular and four classical inter­molecular hydrogen-bonding inter­actions are observed in the crystal structure of (1), which give rise to an infinite three-dimensional network. A similar situation (one intra­molecular and four classical inter­molecular hydrogen-bonding inter­actions) is observed in the crystal structure of (2). Various π-inter­actions are present in (1) between the platinum(II) atom and the centroid of one of the five-membered rings formed by Pt, As, C, N, O with a distance of 3.7225(7)Å, and between the centroids of five-membered (Pt, As, C, N, O) rings of neighbouring mol­ecules with distances of 3.7456(4) and 3.7960(6)Å. Likewise, weak π-inter­actions are observed in (2) between the platinum(II) atom and the centroid of one of the five-membered rings formed by Pt, As, C, N, O with a distance of 3.8213(2)Å, as well as between the Cl atom and the centroid of a symmetry-related five-membered ring with a distance of 3.8252(12)Å. Differences between (2) and the reported polymorph [Miodragović et al. (2013[Miodragović, D. U., Quentzel, J. A., Kurutz, J. W., Stern, C. L., Ahn, R. W., Kandela, I., Mazar, A. & O'Halloran, T. V. (2013). Angew. Chem. Int. Ed. 52, 10749-10752.]). Angew. Chem. Int. Ed. 52, 10749-10752] are discussed. [ABSTRACT FROM AUTHOR]

C30H26N4O9Re2Br, triclinic, P 1 ‾ $P\bar{1}$ (no. 2), a = 9.407(6) Å, b = 11.769(8) Å, c = 15.055(11) Å, α = 82.70(2)°, β = 76.68(3)°, γ = 77.364(2)°, V = 1577.5(19) Å3, Z = 2, Rgt(F) = 0.0291, wRref(F2) = 0.0868, T = 100 K. [ABSTRACT FROM AUTHOR]