NiH12(CN)8 crystallizes in the orthorhombic P2_12_12_1 space group. Ni(1) is bonded to one N(1), one N(3), one N(5), one N(6), one N(7), and one N(8) atom to form NiN6 octahedra that share  a cornercorner with one C(7)H3N tetrahedra and  a cornercorner with one C(8)H3N tetrahedra. The Ni(1)-N(1) bond length is 2.03 Å. The Ni(1)-N(3) bond length is 2.02 Å. The Ni(1)-N(5) bond length is 2.08 Å. The Ni(1)-N(6) bond length is 2.25 Å. The Ni(1)-N(7) bond length is 2.04 Å. The Ni(1)-N(8) bond length is 2.06 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The C(1)-N(1) bond length is 1.18 Å. The C(1)-N(2) bond length is 1.30 Å. In the second C site, C(2) is bonded in a linear geometry to one N(3) and one N(4) atom. The C(2)-N(3) bond length is 1.18 Å. The C(2)-N(4) bond length is 1.30 Å. In the third C site, C(3) is bonded in a linear geometry to one N(4) and one N(8) atom. The C(3)-N(4) bond length is 1.30 Å. The C(3)-N(8) bond length is 1.18 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one N(5), one H(3), and one H(4) atom. The C(4)-N(5) bond length is 1.47 Å. The C(4)-H(3) bond length is 1.10 Å. The C(4)-H(4) bond length is 1.10 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one N(6), one H(5), and one H(6) atom. The C(5)-N(6) bond length is 1.48 Å. The C(5)-H(5) bond length is 1.10 Å. The C(5)-H(6) bond length is 1.10 Å. In the sixth C site, C(6) is bonded in a linear geometry to one N(2) and one N(7) atom. The C(6)-N(2) bond length is 1.30 Å. The C(6)-N(7) bond length is 1.18 Å. In the seventh C site, C(7) is bonded to one N(6), one H(7), one H(8), and one H(9) atom to form CH3N tetrahedra that share  a cornercorner with one Ni(1)N6 octahedra and  a cornercorner with one C(8)H3N tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C(7)-N(6) bond length is 1.47 Å. The C(7)-H(7) bond length is 1.09 Å. The C(7)-H(8) bond length is 1.10 Å. The C(7)-H(9) bond length is 1.10 Å. In the eighth C site, C(8) is bonded to one N(6), one H(10), one H(11), and one H(12) atom to form CH3N tetrahedra that share  a cornercorner with one Ni(1)N6 octahedra and  a cornercorner with one C(7)H3N tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C(8)-N(6) bond length is 1.47 Å. The C(8)-H(10) bond length is 1.10 Å. The C(8)-H(11) bond length is 1.09 Å. The C(8)-H(12) bond length is 1.10 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(1) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(6) atom. In the third N site, N(3) is bonded in a linear geometry to one Ni(1) and one C(2) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the fifth N site, N(5) is bonded to one Ni(1), one C(4), one H(1), and one H(2) atom to form distorted corner-sharing NNiH2C tetrahedra. The N(5)-H(1) bond length is 1.03 Å. The N(5)-H(2) bond length is 1.03 Å. In the sixth N site, N(6) is bonded to one Ni(1), one C(5), one C(7), and one C(8) atom to form corner-sharing NNiC3 tetrahedra. In the seventh N site, N(7) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(6) atom. In the eighth N site, N(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(3) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(8) atom. Linkers: 2 CN(C)CCN. Metal clusters: 4 [Ni]. The MOF has largest included sphere 2.82 A, density 1.46 g/cm3, surface area 4897.28 m2/g, accessible volume 0.21 cm3/g