NdC9NO6I3 crystallizes in the trigonal R-3 space group. Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Nd(1)-O(1) bond length is 2.45 Å. The Nd(1)-O(2) bond length is 2.44 Å. The Nd(1)-O(3) bond length is 2.49 Å. The Nd(1)-O(4) bond length is 2.62 Å. The Nd(1)-O(6) bond length is 2.59 Å. There is one shorter (2.42 Å) and one longer (2.63 Å) Nd(1)-O(5) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one I(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-I(1) bond length is 2.10 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one I(2) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-I(2) bond length is 2.10 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.42 Å. The C(7)-N(1) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(7), and one I(3) atom. The C(8)-I(3) bond length is 2.09 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.23 Å. The C(9)-O(6) bond length is 1.24 Å. N(1) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one C(9) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Nd(1) and one C(9) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one Nd(1) and one C(5) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one C(3) atom. In the second I site, I(2) is bonded in a single-bond geometry to one C(6) atom. In the third I site, I(3) is bonded in a single-bond geometry to one C(8) atom. Linkers: 18 [N]c1c(I)c(C([O])=O)c(I)c(C([O])=O)c1I. Metal clusters: 9 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 12.78 A, density 1.65 g/cm3, surface area 2248.67 m2/g, accessible volume 0.36 cm3/g