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Materials 2021, 14, 1786 SmCP1 and TbCP1 crystal structures revealed the formula {[Ln(Haip)(aip)(H2O)5]⋅4H2O}n, with Ln = Sm3+ or Tb3+ for SmCP1 or TbCP1, respectively. with the respective asymmetric unit (asu) containing a Ln3+ center, two coordinated or- ganic ligands (one fully deprotonated, aip2−, and the other monoprotonated, Haip−), five The two CPs are isostructural and crystallized in a monoclinic system (space group P21/n) four uncoordinated water molecules (Figure 1a). The crystal structure description and description and discussion will be detailed and discussed only for the TbCP1, being sim- discussion will be detailed and discussed only for the TbCP1, being similar and appli- ilar and applicable for the Sm-based material (more information about the SmCP1 crystal cable for the Sm-based material (more information about the SmCP1 crystal structure is structure is shown in the Supplementary Material: Figure S2 and Table S31+). The Tb3+ metal shown in the Supplementary Material: Figure S2 and Table S1). The Tb metal center is center is eight-coordinated, {TbO8}, bonding to three carboxylate O-atoms (O1, O5 and 6 of 20 coordinated and four uncoordinated water molecules (Figure 1a). The crystal structure eight-coordinated, {TbO8}, bonding to three carboxylate O-atoms (O1, O5 and O8i) from O8i) from three different ligands by unidentate coordination modes and five water mole- three different ligands by unidentate coordination modes and five water molecules (O1W cules (O1W to O5W), in a distorted square antiprismatic geometry (Figure 1a,b). The Tb– to O5W), in a distorted square antiprismatic geometry (Figure 1a,b). The Tb–O distances O distances range from 2.338(4) to 2.426(4) Å, while the O–Tb–O angles show very large range from 2.338(4) to 2.426(4) Å, while the O–Tb–O angles show very large differences differences depending on the position of the O atoms in the polyhedral: minimum value depending on the position of the O atoms in the polyhedral: minimum value of 70.77(17) of 70.77(17) for O5–Tb–O4W and maximum of 147.98(17) for O1–Tb–O4W (complete in- for O5–Tb–O4W and maximum of 147.98(17) for O1–Tb–O4W (complete information about formation about Tb–O distances and O–Tb–O angles is provided in the Supplementary Tb–O distances and O–Tb–O angles is provided in the Supplementary Material, Table S2). − − 3+ 3+ Material, Table S2). The Haip ligand interconnects the two Tb centers by unidentate The Haip ligand interconnects the two Tb centers by unidentate bridging modes origi- nbartidingin1gDmCoPd(ecsoordigininaatitoingch1DainC)Pal(ocnogortdhienba-taioxins cohfatihne)uanloitncgetllhoefbT-abxCisPo1f(tFhiegurneit1bceallnodf FTibgCurPe1S(3Fiogfutrhee1SbuapnpdleFmigeunrtearSy3MofatheeriaSlu).pTphleemaedndtaitriyonMalatceornianle).cTtihone aodfdointieoaniapl-cloignannedc- 3+- 3+ ptieornTbof coenteeraleipdtoliaganneudtraplecrooTrdbinatcieontechrailne,d{[Ttbo(Haaipn)e(auitpr)a(lHcOoo)r]d}in,awtiothnTbc·h··aTinb, d{[iTstba(nHcaeispo)(fa1i1p.)7(4H12(O1)5Å]}.n, with Tb···Tb distances of 11.741(1) Å. 25n Fiigurre11..(a(a))CCoomppleletetecocoordrdininaatitoionneennvvirioronnmeennttfoforrTTbb11cecnetnetrerininthtehcercyrsytastlasltrsutrcutuctruer{e[T{[bT(Hb(aHipai)p(a)i(pai)p(H)(HO2O) )]5·]4·4HH2O}}n, 252n TbCP1, with the labelling scheme for all the atoms of the first coordination sphere (atoms of the asu are drawn in the ball- TbCP1, with the labelling scheme for all the atoms of the first coordination sphere (atoms of the asu are drawn in the 3+ and-stick model and those generated by symmetry are shown in stick model). (b) Polyhedral representation of the Tb3+ ball-and-stick model and those generated by symmetry are shown in stick model). (b) Polyhedral representation of the Tb coordination geometry center. (c) Neutral 1D CP observed in the crystal structure of TbCP1. Most of the H-atoms bonded coordination geometry center. (c) Neutral 1D CP observed in the crystal structure of TbCP1. Most of the H-atoms bonded were omitted for clarity. Symmetry transformation used to generate equivalent atom: (i)°−x+3/2,°y−1/2,°−z+3/2. were omitted for clarity. Symmetry transformation used to generate equivalent atom: (i) ◦−x+3/2, ◦y−1/2, ◦−z+3/2. The adjacent neutral coordination chains, {[Tb(Haip)(aip)(H2O)5]}n, in TbCP1, are en- The adjacent neutral coordination chains, {[Tb(Haip)(aip)(H2O)5]}n, in TbCP1, are gaged in an extensive network of strong O−H···O hydrogen bonds (light-blue dashed lines engaged in an extensive network of strong O−H···O hydrogen bonds (light-blue dashed in Figure 2b; for geometric details of these intermolecular interactions see Table 3) origi- lines in Figure 2b; for geometric details of these intermolecular interactions see Table 3) nating a 2D supramolecular network (supramolecular layer) extended in the ab plan of originating a 2D supramolecular network (supramolecular layer) extended in the ab plan of − 2− the unit cell. The contiguous organic molecules within the layers, Hai−p and aip2− ligands, the unit cell. The contiguous organic molecules within the layers, Haip and aip ligands, are also involved in slight offset π−π stacking interactions, with the Cg···Cg distances of are also involved in slight offset π−π stacking interactions, with the Cg···Cg distances the phenyl rings of 3.425(4), 3.759(4), 3.469(4), 3.765(4) and 3.453(4) Å (grey shadow in of the phenyl rings of 3.425(4), 3.759(4), 3.469(4), 3.765(4) and 3.453(4) Å (grey shadow Figure 2a; Cg represents the gravity center of the ring). Individual supramolecular layers in Figure 2a; Cg represents the gravity center of the ring). Individual supramolecular closely pack along the [001] direction of the unit cell, creating some cavities filled by crys- layers closely pack along the [001] direction of the unit cell, creating some cavities filled tallization water molecules (Figure 2b). The structural cohesion of this crystalline packing by crystallization water molecules (Figure 2b). The structural cohesion of this crystalline arrangement is strengthened by an extensive network of O−H···O and N−H···O hydrogen packing arrangement is strengthened by an extensive network of O−H···O and N−H···O hydrogen bonds involving the adjacent layers and the crystallization water molecules, ultimately leading to a three-dimensional (3D) supramolecular framework (H-bonds not shown).PDF Image | Green Chemistry with Supercritical CO2 and Enzymes
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