DOI: 10.17188/1672315
title: Materials Data on H26Pd5(C11O8)2 by Materials Project

description: (Pd2C3O4)2Pd(C5H7OO)2(CH3)4(CO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen carbon molecules, two methanediol molecules, one Pd(C5H7OO)2 cluster, and two Pd2C3O4 clusters. In the Pd(C5H7OO)2 cluster, Pd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.59 Å) Pd–O bond lengths. There are five inequivalent C+0.18- sites. In the first C+0.18- site, C+0.18- is bonded in a 1-coordinate geometry to three C+0.18-, one H1+, and one O2- atom. There are a spread of C–C bond distances ranging from 1.39–1.77 Å. The C–H bond length is 1.75 Å. The C–O bond length is 2.16 Å. In the second C+0.18- site, C+0.18- is bonded in a 5-coordinate geometry to four C+0.18- and one H1+ atom. There are a spread of C–C bond distances ranging from 1.38–1.88 Å. The C–H bond length is 1.85 Å. In the third C+0.18- site, C+0.18- is bonded in a 2-coordinate geometry to three C+0.18-, one H1+, and one O2- atom. The C–C bond length is 1.65 Å. The C–H bond length is 1.39 Å. The C–O bond length is 2.16 Å. In the fourth C+0.18- site, C+0.18- is bonded in a distorted bent 120 degrees geometry to two C+0.18- and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.10–1.70 Å. In the fifth C+0.18- site, C+0.18- is bonded in a distorted bent 120 degrees geometry to two C+0.18- and three H1+ atoms. There are a spread of C–H bond distances ranging from 0.81–1.79 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two C+0.18- atoms. In the fourth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C+0.18- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two C+0.18- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.18- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, one C+0.18-, and one O2- atom. The O–O bond length is 2.09 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, one C+0.18-, and one O2- atom. In each Pd2C3O4 cluster, there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted linear geometry to one C+0.18- and one O2- atom. The Pd–C bond length is 2.25 Å. The Pd–O bond length is 2.52 Å. In the second Pd2+ site, Pd2+ is bonded in a 2-coordinate geometry to one C+0.18- and one O2- atom. The Pd–C bond length is 2.36 Å. The Pd–O bond length is 2.59 Å. There are three inequivalent C+0.18- sites. In the first C+0.18- site, C+0.18- is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.18- site, C+0.18- is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 0.79 Å. In the third C+0.18- site, C+0.18- is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 0.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.18- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.18- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pd2+ and one C+0.18- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd2+ and one C+0.18- atom.