Ba3Fe2H4(C6O13)2 crystallizes in the triclinic P-1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(14), one O(16), one O(4), one O(44), one O(49), one O(50), one O(6), one O(8), and two equivalent O(2) atoms. The Ba(1)-O(14) bond length is 3.08 Å. The Ba(1)-O(16) bond length is 2.77 Å. The Ba(1)-O(4) bond length is 2.88 Å. The Ba(1)-O(44) bond length is 2.90 Å. The Ba(1)-O(49) bond length is 2.93 Å. The Ba(1)-O(50) bond length is 2.92 Å. The Ba(1)-O(6) bond length is 2.77 Å. The Ba(1)-O(8) bond length is 2.84 Å. There is one shorter (2.78 Å) and one longer (2.79 Å) Ba(1)-O(2) bond length. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(49), one O(50), and one O(9) atom. The Ba(2)-O(10) bond length is 3.11 Å. The Ba(2)-O(13) bond length is 2.85 Å. The Ba(2)-O(14) bond length is 3.16 Å. The Ba(2)-O(49) bond length is 2.88 Å. The Ba(2)-O(50) bond length is 2.81 Å. The Ba(2)-O(9) bond length is 2.83 Å. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(18), one O(20), one O(22), one O(24), and one O(26) atom. The Ba(3)-O(10) bond length is 2.88 Å. The Ba(3)-O(12) bond length is 2.87 Å. The Ba(3)-O(18) bond length is 3.00 Å. The Ba(3)-O(20) bond length is 2.79 Å. The Ba(3)-O(22) bond length is 2.86 Å. The Ba(3)-O(24) bond length is 2.83 Å. The Ba(3)-O(26) bond length is 2.77 Å. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(18), one O(26), one O(27), one O(30), one O(32), one O(38), one O(40), one O(51), one O(52), and two equivalent O(28) atoms. The Ba(4)-O(18) bond length is 2.79 Å. The Ba(4)-O(26) bond length is 2.88 Å. The Ba(4)-O(27) bond length is 3.05 Å. The Ba(4)-O(30) bond length is 2.80 Å. The Ba(4)-O(32) bond length is 2.88 Å. The Ba(4)-O(38) bond length is 2.76 Å. The Ba(4)-O(40) bond length is 3.21 Å. The Ba(4)-O(51) bond length is 2.92 Å. The Ba(4)-O(52) bond length is 2.94 Å. There is one shorter (2.81 Å) and one longer (2.83 Å) Ba(4)-O(28) bond length. In the fifth Ba site, Ba(5) is bonded in a 5-coordinate geometry to one O(33), one O(34), one O(39), one O(51), and one O(52) atom. The Ba(5)-O(33) bond length is 2.83 Å. The Ba(5)-O(34) bond length is 3.10 Å. The Ba(5)-O(39) bond length is 2.94 Å. The Ba(5)-O(51) bond length is 2.91 Å. The Ba(5)-O(52) bond length is 2.83 Å. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(34), one O(36), one O(42), one O(44), one O(46), one O(48), one O(5), and one O(6) atom. The Ba(6)-O(34) bond length is 2.84 Å. The Ba(6)-O(36) bond length is 2.85 Å. The Ba(6)-O(42) bond length is 2.83 Å. The Ba(6)-O(44) bond length is 2.85 Å. The Ba(6)-O(46) bond length is 2.88 Å. The Ba(6)-O(48) bond length is 2.76 Å. The Ba(6)-O(5) bond length is 3.20 Å. The Ba(6)-O(6) bond length is 2.77 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(11) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 2.04 Å. The Fe(1)-O(9) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one O(13), one O(15), one O(17), one O(19), one O(21), and one O(23) atom. The Fe(2)-O(13) bond length is 2.06 Å. The Fe(2)-O(15) bond length is 2.01 Å. The Fe(2)-O(17) bond length is 2.05 Å. The Fe(2)-O(19) bond length is 2.00 Å. The Fe(2)-O(21) bond length is 2.05 Å. The Fe(2)-O(23) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded in an octahedral geometry to one O(25), one O(27), one O(29), one O(31), one O(33), and one O(35) atom. The Fe(3)-O(25) bond length is 2.04 Å. The Fe(3)-O(27) bond length is 2.03 Å. The Fe(3)-O(29) bond length is 1.99 Å. The Fe(3)-O(31) bond length is 2.03 Å. The Fe(3)-O(33) bond length is 2.02 Å. The Fe(3)-O(35) bond length is 2.02 Å. In the fourth Fe site, Fe(4) is bonded in an octahedral geometry to one O(37), one O(39), one O(41), one O(43), one O(45), and one O(47) atom. The Fe(4)-O(37) bond length is 2.00 Å. The Fe(4)-O(39) bond length is 2.04 Å. The Fe(4)-O(41) bond length is 2.01 Å. The Fe(4)-O(43) bond length is 2.02 Å. The Fe(4)-O(45) bond length is 2.01 Å. The Fe(4)-O(47) bond length is 2.00 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.22 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(3)-O(5) bond length is 1.27 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.22 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(5)-O(10) bond length is 1.22 Å. The C(5)-O(9) bond length is 1.30 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(6)-O(11) bond length is 1.27 Å. The C(6)-O(12) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(7)-O(13) bond length is 1.27 Å. The C(7)-O(14) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(8)-O(15) bond length is 1.27 Å. The C(8)-O(16) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(17) and one O(18) atom. The C(9)-O(17) bond length is 1.29 Å. The C(9)-O(18) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(20) atom. The C(10)-O(19) bond length is 1.27 Å. The C(10)-O(20) bond length is 1.23 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(21) and one O(22) atom. The C(11)-O(21) bond length is 1.30 Å. The C(11)-O(22) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(23) and one O(24) atom. The C(12)-O(23) bond length is 1.30 Å. The C(12)-O(24) bond length is 1.22 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(25) and one O(26) atom. The C(13)-O(25) bond length is 1.28 Å. The C(13)-O(26) bond length is 1.24 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(27) and one O(28) atom. The C(14)-O(27) bond length is 1.27 Å. The C(14)-O(28) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(29) and one O(30) atom. The C(15)-O(29) bond length is 1.28 Å. The C(15)-O(30) bond length is 1.23 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(31) and one O(32) atom. The C(16)-O(31) bond length is 1.29 Å. The C(16)-O(32) bond length is 1.23 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(35) and one O(36) atom. The C(17)-O(35) bond length is 1.28 Å. The C(17)-O(36) bond length is 1.22 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(33) and one O(34) atom. The C(18)-O(33) bond length is 1.29 Å. The C(18)-O(34) bond length is 1.22 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one O(37) and one O(38) atom. The C(19)-O(37) bond length is 1.27 Å. The C(19)-O(38) bond length is 1.23 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one O(39) and one O(40) atom. The C(20)-O(39) bond length is 1.28 Å. The C(20)-O(40) bond length is 1.22 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(41) and one O(42) atom. The C(21)-O(41) bond length is 1.29 Å. The C(21)-O(42) bond length is 1.22 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one O(43) and one O(44) atom. The C(22)-O(43) bond length is 1.28 Å. The C(22)-O(44) bond length is 1.23 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one O(45) and one O(46) atom. The C(23)-O(45) bond length is 1.29 Å. The C(23)-O(46) bond length is 1.23 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one O(47) and one O(48) atom. The C(24)-O(47) bond length is 1.28 Å. The C(24)-O(48) bond length is 1.22 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(49) atom. The H(1)-O(49) bond length is 0.96 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(49) atom. The H(2)-O(49) bond length is 0.95 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(50) atom. The H(3)-O(50) bond length is 0.96 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(50) atom. The H(4)-O(50) bond length is 0.95 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(51) atom. The H(5)-O(51) bond length is 0.95 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(51) atom. The H(6)-O(51) bond length is 0.95 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(52) atom. The H(7)-O(52) bond length is 0.95 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(52) atom. The H(8)-O(52) bond length is 0.96 Å. There are fifty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(6), one Fe(1), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(6), and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1) and one C(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), and one C(5) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Ba(2), one Ba(3), and one C(5) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(6) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Ba(3) and one C(6) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(2), and one C(7) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one C(7) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(8) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(1) and one C(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(9) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ba(3), one Ba(4), and one C(9) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(10) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Ba(3) and one C(10) atom. In the twenty-first O site, O(21) is bonded in a water-like geometry to one Fe(2) and one C(11) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Ba(3) and one C(11) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(12) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Ba(3) and one C(12) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(13) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one Ba(3), one Ba(4), and one C(13) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Fe(3), and one C(14) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to two equivalent Ba(4) and one C(14) atom. In the twenty-ninth O site, O(29) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(15) atom. In the thirtieth O site, O(30) is bonded in a distorted single-bond geometry to one Ba(4) and one C(15) atom. In the thirty-first O site, O(31) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(16) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one Ba(4) and one C(16) atom. In the thirty-third O site, O(33) is bonded in a 3-coordinate geometry to one Ba(5), one Fe(3), and one C(18) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one Ba(5), one Ba(6), and one C(18) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one Fe(3) and one C(17) atom. In the thirty-sixth O site, O(36) is bonded in a distorted single-bond geometry to one Ba(6) and one C(17) atom. In the thirty-seventh O site, O(37) is bonded in a bent 120 degrees geometry to one Fe(4) and one C(19) atom. In the thirty-eighth O site, O(38) is bonded in a distorted single-bond geometry to one Ba(4) and one C(19) atom. In the thirty-ninth O site, O(39) is bonded in a distorted bent 120 degrees geometry to one Ba(5), one Fe(4), and one C(20) atom. In the fortieth O site, O(40) is bonded in a single-bond geometry to one Ba(4) and one C(20) atom. In the forty-first O site, O(41) is bonded in a bent 120 degrees geometry to one Fe(4) and one C(21) atom. In the forty-second O site, O(42) is bonded in a distorted single-bond geometry to one Ba(6) and one C(21) atom. In the forty-third O site, O(43) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(22) atom. In the forty-fourth O site, O(44) is bonded in a single-bond geometry to one Ba(1), one Ba(6), and one C(22) atom. In the forty-fifth O site, O(45) is bonded in a bent 120 degrees geometry to one Fe(4) and one C(23) atom. In the forty-sixth O site, O(46) is bonded in a single-bond geometry to one Ba(6) and one C(23) atom. In the forty-seventh O site, O(47) is bonded in a bent 120 degrees geometry to one Fe(4) and one C(24) atom. In the forty-eighth O site, O(48) is bonded in a distorted single-bond geometry to one Ba(6) and one C(24) atom. In the forty-ninth O site, O(49) is bonded in a water-like geometry to one Ba(1), one Ba(2), one H(1), and one H(2) atom. In the fiftieth O site, O(50) is bonded in a water-like geometry to one Ba(1), one Ba(2), one H(3), and one H(4) atom. In the fifty-first O site, O(51) is bonded in a water-like geometry to one Ba(4), one Ba(5), one H(5), and one H(6) atom. In the fifty-second O site, O(52) is bonded in a water-like geometry to one Ba(4), one Ba(5), one H(7), and one H(8) atom. Linkers: 24 [O]C(=O)C([O])=O. Metal clusters: 12 [Ba] ,8 [Fe]. The MOF has largest included sphere 4.68 A, density 2.08 g/cm3, surface area 2497.83 m2/g, accessible volume 0.22 cm3/g