MoC4O4I is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoC4O4I clusters. In one of the MoC4O4I clusters, Mo(1) is bonded in a 6-coordinate geometry to one C(1), one C(2), one C(3), one C(4), and two equivalent I(1) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one Mo(1) and one O(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one Mo(1) and one O(2) atom. In the third C site, C(3) is bonded in a distorted linear geometry to one Mo(1) and one O(3) atom. In the fourth C site, C(4) is bonded in a linear geometry to one Mo(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. I(1) is bonded in a 2-coordinate geometry to two equivalent Mo(1) atoms. In one of the MoC4O4I clusters, Mo(2) is bonded in a distorted rectangular see-saw-like geometry to one C(5), one C(6), one C(7), one C(8), and two equivalent I(2) atoms. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. In the second C site, C(6) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. In the third C site, C(7) is bonded in a linear geometry to one Mo(2) and one O(7) atom. In the fourth C site, C(8) is bonded in a linear geometry to one Mo(2) and one O(8) atom. There are three inequivalent O sites. In the first O site, O(5,6) is bonded in a single-bond geometry to one C(5) atom. In the second O site, O(7) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(8) is bonded in a single-bond geometry to one C(8) atom. I(2) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms.
MoC4O4I is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two MoC4O4I clusters. In one of the MoC4O4I clusters, Mo(1) is bonded in a 6-coordinate geometry to one C(1), one C(2), one C(3), one C(4), and two equivalent I(1) atoms. The Mo(1)-C(1) bond length is 2.10 Å. The Mo(1)-C(2) bond length is 2.09 Å. The Mo(1)-C(3) bond length is 2.03 Å. The Mo(1)-C(4) bond length is 2.02 Å. There is one shorter (2.89 Å) and one longer (2.90 Å) Mo(1)-I(1) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one Mo(1) and one O(1) atom. The C(1)-O(1) bond length is 1.15 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one Mo(1) and one O(2) atom. The C(2)-O(2) bond length is 1.16 Å. In the third C site, C(3) is bonded in a distorted linear geometry to one Mo(1) and one O(3) atom. The C(3)-O(3) bond length is 1.16 Å. In the fourth C site, C(4) is bonded in a linear geometry to one Mo(1) and one O(4) atom. The C(4)-O(4) bond length is 1.16 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. I(1) is bonded in a 2-coordinate geometry to two equivalent Mo(1) atoms. In one of the MoC4O4I clusters, Mo(2) is bonded in a distorted rectangular see-saw-like geometry to one C(5), one C(6), one C(7), one C(8), and two equivalent I(2) atoms. The Mo(2)-C(5) bond length is 2.09 Å. The Mo(2)-C(6) bond length is 2.10 Å. The Mo(2)-C(7) bond length is 2.03 Å. The Mo(2)-C(8) bond length is 2.03 Å. Both Mo(2)-I(2) bond lengths are 2.89 Å. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. The C(5)-O(5,6) bond length is 1.15 Å. In the second C site, C(6) is bonded in a distorted linear geometry to one Mo(2) and one O(5,6) atom. The C(6)-O(5,6) bond length is 1.16 Å. In the third C site, C(7) is bonded in a linear geometry to one Mo(2) and one O(7) atom. The C(7)-O(7) bond length is 1.16 Å. In the fourth C site, C(8) is bonded in a linear geometry to one Mo(2) and one O(8) atom. The C(8)-O(8) bond length is 1.16 Å. There are three inequivalent O sites. In the first O site, O(5,6) is bonded in a single-bond geometry to one C(5) atom. In the second O site, O(7) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(8) is bonded in a single-bond geometry to one C(8) atom. I(2) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms.