FeCu2C12H6(N4Br)2 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(4) atoms. Both Fe(1)-N(1) bond lengths are 1.89 Å. Both Fe(1)-N(3) bond lengths are 1.95 Å. Both Fe(1)-N(4) bond lengths are 1.91 Å. Cu(1) is bonded to one C(5), two equivalent C(2), and one N(2) atom to form distorted edge-sharing CuC3N tetrahedra. The Cu(1)-C(5) bond length is 1.89 Å. There is one shorter (2.02 Å) and one longer (2.08 Å) Cu(1)-C(2) bond length. The Cu(1)-N(2) bond length is 2.09 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(1) atom. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one N(1) atom. The C(2)-N(1) bond length is 1.18 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(6), one N(3), and one H(2) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-N(3) bond length is 1.34 Å. The C(3)-H(2) bond length is 1.08 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(4)-N(2) bond length is 1.35 Å. The C(4)-H(3) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a linear geometry to one Cu(1) and one N(4) atom. The C(5)-N(4) bond length is 1.18 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one Br(1) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-Br(1) bond length is 1.89 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(4), and one C(6) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Fe(1), one C(1), and one C(3) atom. In the third N site, N(4) is bonded in a linear geometry to one Fe(1) and one C(5) atom. In the fourth N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(2) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. Br(1) is bonded in a single-bond geometry to one C(6) atom. Linkers: 4 Brc1cnccn1. Metal clusters: 2 [Fe] ,4 [Cu]. The MOF has largest included sphere 2.24 A, density 2.52 g/cm3, surface area 2771.43 m2/g, accessible volume 0.08 cm3/g