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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.

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.

C42H30Cl8N6O6Zr, monoclinic, C2/c (no. 15), a = 30.357(5) Å, b = 13.037(5) Å, c = 26.386(5) Å, β = 118.343(5)°, V = 9191 Å3, Z = 8, Rgt(F) = 0.042, wRref(F2) = 0.1128, T = 100 K.

C12H15Cl2O4Ta, monoclinic, P21/c (no. 14), a = 15.318(5) Å, b = 12.194(4) Å, c = 7.982(5) Å, β = 93.990(4)°, V = 1487.3 Å3, Z = 4, Rgt(F) = 0.0296, wRref(F2) = 0.0639, T = 100 K.

C29H28O5PRe, triclinic, P¯1 (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. [ABSTRACT FROM AUTHOR]

The development in crystallography is nothing short of phenomenal, showing an ever increasing trend towards applications, such as in molecular biology. 'Traditional' small molecule chemical crystallography tends to, in many aspects, be considered as trivial due to the exponential growth in computing power and the parallel expansion in software. However, many dynamic processes (still) occur at the molecular level. Thus, the fundamental understanding of subtle nuances in structural behaviour, and the associated influence on other (kinetic) properties, is often trivialized when conclusions are simply made based on thermodynamic observations alone. This review aims to emphasize the importance of crystallography in small molecule chemistry by presenting detailed evaluations of two extended 'case studies', i.e. the first on structure and dynamics of the middle transition metal cyanide-oxido complexes, and the second on rhodium model homogeneous catalyst precursors. Both underline the fact of understanding the overarching principles of dynamics, i.e. time-resolved behaviour of processes, but considered from a structural perspective. The reference point is to focus on an integrated and overarching mechanistic approach, utilizing structural data, but in particular reaction kinetics, to obtain a more complete picture of processes or systems being evaluated. [ABSTRACT FROM AUTHOR]

Two rhenium(I) complexes of the form fac-[Re(L-L')(CO)3(S)] were synthesized (L-L' = N-O salen-type bidentate ligand, S = coordinating methanol or pyridine) and the crystal structures of fac-[tricarbonylmethanol-(2-(3-methylbutyliminomethyl)phenolato)rhenium(I)] and fac-[tricarbonyl-(2-(3-methylbutyliminomethyl)phenolato)pyridinerhenium(I)] are reported. The influence of the coordinating neutral monodentate ligand in these fac-[tricarbonyl(N,O-salen)rhenium(I)] complexes was investigated both in solid state and at theoretical level using X-ray diffraction, IR, NMR, and DFT calculations. [ABSTRACT FROM AUTHOR]

The racemic title compound, K2[Co2(C10H13NO6)2(OH)2]·-4H2O, exhibits a slightly distorted octahedral coordination of the Co atoms, possibly because of constraints imposed by the tetradentate ligand. The ten-coordinate potassium cation provides a link between the ligating anions of the dinuclear dianion via the carbonyl O atoms of the N,N-bis(carboxylatomethyl) leucinate ligands, forming a polymeric threedimensional network. The complex crystallizes in the orthorombic space group, Cmca, resulting in Co dimers situated around special positions in the unit cell, which leads to a 50% disorder of the bridging hydroxido H atoms and the isopropyl substituents. [ABSTRACT FROM AUTHOR]

In the salt (C8H20N)[ReBr(C7H2Br3O2)(CO)3], the bromidotricarbonyl( tribromotropolonato)rhenate(I) anion interacts with adjacent anions through intermolecular bromido-bromido interactions [3.2675 (5)-3.4962 (4) Å]. The ReI atom shows octahedral coordination. The crystal structure also involves C—H⋯O and C—H⋯Br interactions. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

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In the title compound, Cs[Cr(C6H8N2O5)2]·2H2O, important geometric parameters are Cr—N = 2.090 (2) and 2.096 (2) Å, Cr—O = 1.950 (2), 1.953 (2), 1.957 (2) and 1.962 (2) Å, O—Cr—O = 179.00 (11) and 179.18 (10)°, and N—Cr—N = 179.33 (9)°. [ABSTRACT FROM AUTHOR]