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Condens. Matter 2021, 6, x FOR PEER REVIEW 3 of 11 Condens. Matter 2021, 6, 27 3 of 11 the nitrosyl ligand (–N3O2) and the remaining cyanide in the trans position with respect to it (–C2N2) do not bridge the two metals. Both FeII and CuII-ions are placed in a distorted octahedral environment. The iron coordination sphere is contracted along the axial direc- in a distorted octahedral environment. The iron coordination sphere is contracted along 11 11 tion and filled by four equivalent cyanides (–C N ) with the C-end placed at 2.015(7) Å the axial direction and filled by four equivalent cyanides (–C N ) with the C-end placed 22 22 from the iron; the additional C-terminal of the other –C N is, instead, placed at 1.933(9) at 2.015(7) Å from the iron; the additional C-terminal of the other –C N is, instead, 32 32 Å, while the N-atom of the–N O is at 1.687(9) Å. On the other side, the copper coordina- placed at 1.933(9) Å, while the N-atom of the–N O is at 1.687(9) Å. On the other side, 111 tion is characterized by the four equivalent bridging cyanides (Cu –N = 2.029(6) Å) and the copper coordination is characterized by the four equivalent bridging cyanides (Cu – 11111 tNwo=eq2.u0i2v9a(l6e)nÅt)waantdertwmoleqcuilveasl(eCnut w–Oate=r m2.4o1le4c(u9)leÅs)(,Csuo t–hOat t=h2e.4C1u4(c9o)oÅrd),insoatihoantstpheheCrue 32 caonorbdeindaetisocnribspehdearescaannabxeiadle-eslcorinbgeadteadsaonctaxhieadl-reolonn.gTahtednoitcrtoashyeldlriogna.nTdh(e–NnitOros)yalnlidgatnhde 322222 t(r–aNnsOcy)ananidet(h–eCtrNan)sacryeainnidteerc(–hCanNgea)balreedinutertcohtahnegseiateblseydmume etotrtyh(ewsithe saysmitme meturylt(iwplitch- iatysiotefm2)ualntidp,litchiteyreoffo2r)e,ahndav,ethaerfeixfoerde,ohcacvuepanficxyedeqoucaclutpoan0c.5y.eOqnuathlteoc0o.n5.trOarnyt,htehecomntertarlys, 132 athnedmthetarlesmaanidnitnhgecryemanaiidneisnghacvyeanaindeoscchuapvaenacnyoecqcuaplatnoc1y.0e.qFuarlthtoer1m.0o.rFeu,rttheeFrmeo–Nre,–tOhe 132 13 32 13 32 tFhere–eN-bo–dOy frthagreme-ebnotdisycfhrargamctenritziesdcbhyarFaect–eNriz=ed1.6b8y7(F9e) Å–Nand=N1.6–8O7(9=)1Å.19a5n(1d3N) Å–bOond= ◦ (+1−δ) l1e.n19g5th(1s3a)nÅdboynad1le7n2g(7t)h°sbaonnddbaynagl1e7.2T(h7)is mboanydinandgiclea.teTahipsamrtaiaylirnediucaceteda–pNaOrtial relidguacned, (+1−δ) –enNfOorced bylitghaenhdi,gehnUfoisrocpedarbamy ethterh(0ig.1h90U(25))pfaorramthetoerxy(0g.e1n90a(t2o5m))(fOor),thliekeolxyydgueentaotothme iso (O2), likely due to the partial sp2 character of the nitrogen atom and, hence, the spatial partial sp2 character of the nitrogen atom and, hence, the spatial delocalization of the oxy- delocalization of the oxygen atom. gen atom. 2 Figure 1. Pawley refinement on the hydrated structure with (a) Amm2 space group and (b) P2/m Figure 1. Pawley refinement on the hydrated structure with (a) Amm2 space group and (b) P2/m space group. In the case of the monoclinic space group, a generalized μ strain model was adopted. space group. In the case of the monoclinic space group, a generalized μ strain model was adopted. Analogous data analysis was carried out for the anhydrous CuNP structure. First, the cell was indexed, then Pawley refinement was carried out on the indexed cell, followed by charge flipping structure solution, and Rietveld refinement was finally done. The cell was successfully indexed in the tetragonal I4mm space group, and the solved structure matched well with the reported one [15]. Figure S3 reports the best fit of the Pawley refinement conducted by using a generalized μstrain model, which better describes the peak shape of different reflections (cf. SI). The fit goodness associated with the Pawley refinement on the anhydrous CuNP structure is satisfying, with an Rwp factor equal to 5.922%.PDF Image | Cross-Investigation on Copper Nitroprusside: Combining XRD and XAS
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