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Table S1. Crystallographic and refinement data for [(VO2)2(-Hpdyn)2] (1) CCDC deposition number: 2129316 Elemental formula C16H20N2O10V2 Molar mass / g mol −1 502.22 Temperature / K 100(2) Crystal system, space group Triclinic, P-1 a / Å 6.8719(4) b / Å 8.6381(5) c / Å 8.6481(5) Unit cell angles / °  = 113.382(2),  = 91.615(2) and  = 102.239(2) Volume / Å 3 456.86(5) Z 1 Density / g cm −3 1.825 F(000) 256 Absorption coefficient / mm −1 1.086 Crystal color, shape Green / plate Crystal size / mm 0.245 x 0.162 x 0.073  range / ° 3.1 to 30.0 Limiting indices -9≤h≤9, -12≤k≤12, -12≤l≤12 Completeness to theta = 22.5 ° 99.8 % Absorption correction Multi-scan Max. and min. transmission 0.7470 and 0.6949 Reflections collected 32330 Unique data 2670 [R(int) = 0.029] Observed data [I > 2(I)] 2481 Structure determination Direct methods routines in SHELXS Refinement Full-matrix least-squares on F 2 Data / restraints / parameters 2670 / 0 / 141 Goodness-of-fit onF 2 1.125 R [I > 2(I)], Row [I > 2(I)] (*) R1 = 0.024, wR2 = 0.064 Extinction coefficient n/a Largest diff. peak and hole / e Å −3 0.57 and -0.28 Location of largest difference peak Near C2 atom (*) w=[σ 2 (Fo 2 )+(0.0334*P) 2 +0.2483P] -1 where P=(Fo 2 +2Fc 2 )/3 Notes on the structure collection and refinement: Data were collected on a Bruker D8 Venture diffractometer equipped with a Photon 100 CMOS area detector, Mo- radiation (0.71073 Å), a graphite monochromator and temperature control system Cryoflex II. A suitable crystal of 1 was mounted on a MicroMount™/mesh and cooled to 100 K. Data were processed using the APEX3 program [1]. The structure was determined by the direct methods routines in the SHELXS program [2] and was refined by full-matrix least-squares methods, on F 2 's, in SHELXL-2018/3 [2]. Computer programs used were run through WinGX [3]. Scattering factors for neutral atoms were taken from reference [4]. The non-hydrogen atoms were refined with anisotropic thermalparameters. The hydrogen atoms attached to carbon atoms were included in idealised positions with U(iso)'s set at 1.2U(eq) or, for the methyl group hydrogen atoms, 1.5U(eq) of the parent carbon atoms; the hydrogen atom of the hydroxyl moiety was located in the difference map and were refined freely using isotropic displacement.

Este trabalho relata a preparação de dois compostos de coordenação de fórmula geral [M(OH2)2(NCS)2(nico)2], em que nico = 3-piridinacarboxiamida e M = manganês(ІІII) (A) e ferro(ІІ) (B). Estes compostos foram caracterizados por técnicas espectroscópicas (IV e UV-vis) e por difração de raios X de monocristal. As estruturas eletrônicas de A e B foram estudas através da Teoria do Funcional de Densidade (DFT) e do hamiltoniano semiempírico INDO/S, determinando-se a multiplicidade de spin do estado fundamental por meio das investigações das energias de campo autoconsistente e dos espectros eletrônicos UV-vis teóricos e experimentais. Os resultados indicam que as multiplicidades de spin dos compostos A e B são, respectivamente, S = 2 e S = 5/2. Houve boa concordância entre os espectros experimentais e aqueles obtidos por meio de modelagem molecular, o que reforça a sua utilização como ferramenta exploratória no estudo de compostos inorgânicos e de novos materiais.

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