Mellite Robl C, Kuhs W F Journal of Solid State Chemistry 92 (1991) 101-109 A neutron diffraction study on hydrogen bonding in the mineral mellite (Al2[C6(COO)6]*16H2O) at 15 K Sample: T = 15 K Locality: Tatabanya, Hungary _database_code_amcsd 0013713 CELL PARAMETERS: 15.5530 15.5530 23.1100 90.000 90.000 90.000 SPACE GROUP: I4_1/acd X-RAY WAVELENGTH: 1.541838 Cell Volume: 5590.212 Density (g/cm3): 1.612 MAX. ABS. INTENSITY / VOLUME**2: 3.696200019 RIR: 0.747 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.11 100.00 7.9663 1 1 2 8 11.38 12.20 7.7765 2 0 0 4 15.34 55.93 5.7775 0 0 4 2 16.12 23.39 5.4988 2 2 0 4 17.18 40.16 5.1625 2 1 3 16 19.62 3.33 4.5254 3 1 2 16 20.95 86.62 4.2404 3 2 1 16 22.32 22.20 3.9831 2 2 4 8 23.10 9.40 3.8496 2 1 5 16 23.76 2.30 3.7451 3 1 4 16 23.90 8.47 3.7229 4 1 1 16 24.15 27.58 3.6852 4 0 2 8 25.49 11.60 3.4942 3 3 2 8 25.61 3.83 3.4778 4 2 0 8 25.81 34.55 3.4515 2 0 6 8 26.31 42.15 3.3878 4 1 3 16 27.65 1.12 3.2258 4 0 4 8 28.96 7.31 3.0828 4 3 1 16 29.96 19.98 2.9825 2 1 7 16 29.99 23.85 2.9796 4 2 4 16 30.31 2.18 2.9492 5 1 2 16 30.96 28.64 2.8888 0 0 8 2 31.00 1.50 2.8843 4 3 3 16 32.73 12.16 2.7364 4 0 6 8 33.21 3.63 2.6974 5 1 4 16 34.51 8.97 2.5990 5 3 2 16 34.75 5.15 2.5812 4 2 6 16 34.76 25.27 2.5806 4 3 5 16 36.16 1.92 2.4843 4 1 7 16 36.54 3.67 2.4591 6 2 0 8 37.13 5.40 2.4217 5 3 4 16 37.39 19.10 2.4053 6 2 2 16 38.84 1.27 2.3188 4 0 8 8 38.88 5.94 2.3165 5 4 3 16 39.04 12.00 2.3069 6 3 1 16 39.82 7.63 2.2640 4 3 7 16 39.84 1.04 2.2627 6 2 4 16 40.31 1.07 2.2374 6 1 5 16 40.60 2.72 2.2221 4 2 8 16 40.64 3.77 2.2201 6 3 3 16 40.90 8.06 2.2064 3 2 9 16 41.17 1.78 2.1928 5 3 6 16 41.54 7.99 2.1737 5 2 7 16 41.81 2.14 2.1607 5 5 2 8 42.49 2.49 2.1273 7 2 1 16 42.59 2.12 2.1227 4 1 9 16 42.64 2.19 2.1202 6 4 2 16 43.13 1.90 2.0974 5 1 8 16 43.26 13.47 2.0916 3 1 10 16 43.68 1.45 2.0724 6 3 5 16 44.84 4.14 2.0215 6 1 7 16 46.33 1.42 1.9597 5 3 8 16 46.45 4.44 1.9550 3 3 10 8 47.10 4.56 1.9293 6 0 8 8 47.19 5.70 1.9258 0 0 12 2 47.20 3.34 1.9255 7 3 4 16 47.28 17.31 1.9224 8 1 1 16 47.42 12.77 1.9172 8 0 2 8 47.61 1.43 1.9100 5 5 6 8 48.18 1.67 1.8888 3 2 11 16 48.71 1.05 1.8694 2 0 12 8 48.93 2.54 1.8614 8 2 2 16 49.47 1.15 1.8426 8 0 4 8 49.86 2.98 1.8288 6 5 5 16 50.36 1.26 1.8118 6 1 9 16 50.91 2.73 1.7936 7 2 7 16 51.14 2.04 1.7863 7 5 2 16 51.32 2.46 1.7803 8 1 5 16 52.37 2.26 1.7471 6 6 4 8 52.74 6.62 1.7356 8 0 6 8 53.07 3.09 1.7258 4 0 12 8 53.18 1.00 1.7223 2 1 13 16 53.27 1.23 1.7195 8 4 2 16 53.97 3.48 1.6990 5 2 11 16 54.14 1.32 1.6939 8 2 6 16 54.15 1.22 1.6937 8 3 5 16 54.49 4.16 1.6841 6 2 10 16 55.14 2.65 1.6656 8 1 7 16 55.79 1.07 1.6479 7 6 3 16 55.94 1.90 1.6436 3 2 13 16 56.51 1.56 1.6284 5 1 12 16 56.71 1.12 1.6232 6 1 11 16 56.71 1.83 1.6232 9 3 2 16 57.03 3.17 1.6147 2 0 14 8 57.88 1.17 1.5933 7 1 10 16 58.54 1.24 1.5768 6 4 10 16 58.87 1.09 1.5686 9 1 6 16 59.43 1.25 1.5553 8 6 0 8 59.75 1.19 1.5477 6 6 8 8 59.90 1.69 1.5441 10 1 1 16 60.98 2.65 1.5195 4 0 14 8 61.95 1.05 1.4979 7 2 11 16 62.11 1.28 1.4944 9 4 5 16 62.42 2.13 1.4877 8 0 10 8 64.91 1.22 1.4365 6 4 12 16 68.52 1.31 1.3694 8 6 8 16 69.10 1.33 1.3593 5 2 15 16 69.80 1.55 1.3475 8 2 12 16 72.27 1.21 1.3073 8 1 13 16 72.97 1.40 1.2966 3 2 17 16 74.49 1.84 1.2738 9 8 3 16 74.62 1.53 1.2718 8 3 13 16 75.12 2.62 1.2647 12 0 4 8 75.43 1.43 1.2602 10 6 6 16 76.59 1.06 1.2439 9 8 5 16 77.36 1.25 1.2335 11 3 8 16 77.36 1.34 1.2335 9 7 8 16 79.94 1.03 1.2001 6 4 16 16 80.87 1.50 1.1886 9 5 12 16 81.57 1.11 1.1801 11 4 9 16 83.45 1.08 1.1583 10 8 6 16 83.84 1.06 1.1539 9 8 9 16 89.45 1.01 1.0955 10 5 13 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.