CuC16H6(NO2)2 crystallizes in the triclinic P1 space group. Cu(1,2,3,4,5,6) is bonded in a square co-planar geometry to one O(1,7,15); one O(4,14,20); one O(6,12,22); and one O(9,17,23) atom. The Cu(1,2,3,4,5,6)-O(1,7,15) bond length is 1.96 Å. The Cu(1,2,3,4,5,6)-O(4,14,20) bond length is 1.96 Å. The Cu(1,2,3,4,5,6)-O(6,12,22) bond length is 1.96 Å. The Cu(1,2,3,4,5,6)-O(9,17,23) bond length is 1.96 Å. There are sixteen inequivalent C sites. In the first C site, C(1,25,57) is bonded in a trigonal planar geometry to one C(2,26,58); one C(6,30,62); and one C(7) atom. The C(1,25,57)-C(2,26,58) bond length is 1.35 Å. The C(1,25,57)-C(6,30,62) bond length is 1.34 Å. The C(1,25,57)-C(7) bond length is 1.51 Å. In the second C site, C(2,26,58) is bonded in a distorted trigonal planar geometry to one C(1,25,57); one C(3,11,19,27,35,43,51,59,67,75,83,91); and one H(1,3,5,7,9,11,13,15,17,19,21,23) atom. The C(2,26,58)-C(3,11,19,27,35,43,51,59,67,75,83,91) bond length is 1.39 Å. The C(2,26,58)-H(1,3,5,7,9,11,13,15,17,19,21,23) bond length is 1.14 Å. In the third C site, C(3,11,19,27,35,43,51,59,67,75,83,91) is bonded in a trigonal planar geometry to one C(2,26,58); one C(4,28,60); and one C(8,16,24,32,40,48,56,64,72,80,88,96) atom. The C(3,11,19,27,35,43,51,59,67,75,83,91)-C(4,28,60) bond length is 1.37 Å. The C(3,11,19,27,35,43,51,59,67,75,83,91)-C(8,16,24,32,40,48,56,64,72,80,88,96) bond length is 1.43 Å. In the fourth C site, C(4,28,60) is bonded in a trigonal planar geometry to one C(12,20,36,44,52,68,76,84,92); one C(3,11,19,27,35,43,51,59,67,75,83,91); and one C(5,29,61) atom. The C(4,28,60)-C(12,20,36,44,52,68,76,84,92) bond length is 1.48 Å. The C(4,28,60)-C(5,29,61) bond length is 1.36 Å. In the fifth C site, C(5,29,61) is bonded in a distorted trigonal planar geometry to one C(4,28,60); one C(6,30,62); and one H(25,28,32) atom. The C(5,29,61)-C(6,30,62) bond length is 1.41 Å. The C(5,29,61)-H(25,28,32) bond length is 1.14 Å. In the sixth C site, C(6,30,62) is bonded in a distorted trigonal planar geometry to one C(1,25,57); one C(5,29,61); and one H(2,8,16) atom. The C(6,30,62)-H(2,8,16) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1,25,57); one O(1,7,15); and one O(2,8,16) atom. The C(7)-O(1,7,15) bond length is 1.25 Å. The C(7)-O(2,8,16) bond length is 1.25 Å. In the eighth C site, C(8,16,24,32,40,48,56,64,72,80,88,96) is bonded in a linear geometry to one C(3,11,19,27,35,43,51,59,67,75,83,91) and one N(1,2,3,4,5,6,7,8,9,10,11,12) atom. The C(8,16,24,32,40,48,56,64,72,80,88,96)-N(1,2,3,4,5,6,7,8,9,10,11,12) bond length is 1.18 Å. In the ninth C site, C(9,17,33,41,49,65,73,81,89) is bonded in a trigonal planar geometry to one C(10,18,34,42,50,66,74,82,90); one C(14,22,38,46,54,70,78,86,94); and one C(15,23,39,71,79,87,95) atom. The C(9,17,33,41,49,65,73,81,89)-C(10,18,34,42,50,66,74,82,90) bond length is 1.35 Å. The C(9,17,33,41,49,65,73,81,89)-C(14,22,38,46,54,70,78,86,94) bond length is 1.34 Å. The C(9,17,33,41,49,65,73,81,89)-C(15,23,39,71,79,87,95) bond length is 1.51 Å. In the tenth C site, C(10,18,34,42,50,66,74,82,90) is bonded in a distorted trigonal planar geometry to one C(3,11,19,27,35,43,51,59,67,75,83,91); one C(9,17,33,41,49,65,73,81,89); and one H(1,3,5,7,9,11,13,15,17,19,21,23) atom. The C(10,18,34,42,50,66,74,82,90)-C(3,11,19,27,35,43,51,59,67,75,83,91) bond length is 1.39 Å. The C(10,18,34,42,50,66,74,82,90)-H(1,3,5,7,9,11,13,15,17,19,21,23) bond length is 1.14 Å. In the eleventh C site, C(12,20,36,44,52,68,76,84,92) is bonded in a trigonal planar geometry to one C(13,21,37,45,53,69,77,85,93); one C(3,11,19,27,35,43,51,59,67,75,83,91); and one C(4,28,60) atom. The C(12,20,36,44,52,68,76,84,92)-C(13,21,37,45,53,69,77,85,93) bond length is 1.36 Å. The C(12,20,36,44,52,68,76,84,92)-C(3,11,19,27,35,43,51,59,67,75,83,91) bond length is 1.37 Å. In the twelfth C site, C(13,21,37,45,53,69,77,85,93) is bonded in a distorted trigonal planar geometry to one C(12,20,36,44,52,68,76,84,92); one C(14,22,38,46,54,70,78,86,94); and one H(26,27,29,30,31,33,34,35,36) atom. The C(13,21,37,45,53,69,77,85,93)-C(14,22,38,46,54,70,78,86,94) bond length is 1.41 Å. The C(13,21,37,45,53,69,77,85,93)-H(26,27,29,30,31,33,34,35,36) bond length is 1.14 Å. In the thirteenth C site, C(14,22,38,46,54,70,78,86,94) is bonded in a distorted trigonal planar geometry to one C(13,21,37,45,53,69,77,85,93); one C(9,17,33,41,49,65,73,81,89); and one H(4,6,10,12,14,18,20,22,24) atom. The C(14,22,38,46,54,70,78,86,94)-H(4,6,10,12,14,18,20,22,24) bond length is 1.14 Å. In the fourteenth C site, C(15,23,39,71,79,87,95) is bonded in a distorted bent 120 degrees geometry to one C(9,17,33,41,49,65,73,81,89); one O(3,5,11,13,19,21); and one O(4,14,20) atom. The C(15,23,39,71,79,87,95)-O(3,5,11,13,19,21) bond length is 1.25 Å. The C(15,23,39,71,79,87,95)-O(4,14,20) bond length is 1.25 Å. In the fifteenth C site, C(31,63) is bonded in a distorted bent 120 degrees geometry to one C(1,25,57); one O(1,7,15); and one O(2,8,16) atom. The C(31,63)-C(1,25,57) bond length is 1.51 Å. The C(31,63)-O(1,7,15) bond length is 1.25 Å. The C(31,63)-O(2,8,16) bond length is 1.25 Å. In the sixteenth C site, C(47,55) is bonded in a distorted bent 120 degrees geometry to one C(9,17,33,41,49,65,73,81,89); one O(3,5,11,13,19,21); and one O(6,12,22) atom. The C(47,55)-C(9,17,33,41,49,65,73,81,89) bond length is 1.51 Å. The C(47,55)-O(3,5,11,13,19,21) bond length is 1.25 Å. The C(47,55)-O(6,12,22) bond length is 1.25 Å. N(1,2,3,4,5,6,7,8,9,10,11,12) is bonded in a single-bond geometry to one C(8,16,24,32,40,48,56,64,72,80,88,96) atom. There are five inequivalent H sites. In the first H site, H(1,3,5,7,9,11,13,15,17,19,21,23) is bonded in a single-bond geometry to one C(2,26,58) atom. In the second H site, H(2,8,16) is bonded in a single-bond geometry to one C(6,30,62) atom. In the third H site, H(4,6,10,12,14,18,20,22,24) is bonded in a single-bond geometry to one C(14,22,38,46,54,70,78,86,94) atom. In the fourth H site, H(25,28,32) is bonded in a single-bond geometry to one C(5,29,61) atom. In the fifth H site, H(26,27,29,30,31,33,34,35,36) is bonded in a single-bond geometry to one C(13,21,37,45,53,69,77,85,93) atom. There are seven inequivalent O sites. In the first O site, O(1,7,15) is bonded in a bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(7) atom. In the second O site, O(2,8,16) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(7) atom. The O(2,8,16)-Cu(1,2,3,4,5,6) bond length is 1.96 Å. In the third O site, O(3,5,11,13,19,21) is bonded in a bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(3,5,11,13,19,21)-Cu(1,2,3,4,5,6) bond length is 1.96 Å. In the fourth O site, O(4,14,20) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. In the fifth O site, O(6,12,22) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(6,12,22)-C(15,23,39,71,79,87,95) bond length is 1.25 Å. In the sixth O site, O(9,17,23) is bonded in a bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(9,17,23)-C(15,23,39,71,79,87,95) bond length is 1.25 Å. In the seventh O site, O(10,18,24) is bonded in a distorted bent 120 degrees geometry to one Cu(1,2,3,4,5,6) and one C(15,23,39,71,79,87,95) atom. The O(10,18,24)-Cu(1,2,3,4,5,6) bond length is 1.96 Å. The O(10,18,24)-C(15,23,39,71,79,87,95) bond length is 1.25 Å. Linkers: 6 N#Cc1cc(C([O])=O)ccc1-c1ccc(C([O])=O)cc1C#N. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 15.61 A, density 0.51 g/cm3, surface area 4488.41 m2/g, accessible volume 1.46 cm3/g