Ca(H2O)3(C2O4) Deganello S, Kampf A R, Moore P B American Mineralogist 66 (1981) 859-865 The crystal structure of calcium oxalate trihydrate Ca(H2O)3(C2O4) _database_code_amcsd 0000844 CELL PARAMETERS: 7.1450 8.6000 6.0990 112.300 108.870 89.920 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 324.935 Density (g/cm3): 1.990 MAX. ABS. INTENSITY / VOLUME**2: 4.449102576 RIR: 0.728 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 11.23 37.30 7.8800 0 1 0 2 13.22 3.07 6.6958 1 0 0 2 16.01 73.61 5.5350 0 -1 1 2 16.14 81.54 5.4918 -1 1 0 2 16.77 23.78 5.2881 0 0 1 2 17.37 2.58 5.1062 -1 0 1 2 17.85 32.68 4.9699 -1 -1 1 2 18.54 15.18 4.7857 1 1 0 2 22.09 6.72 4.0249 0 -2 1 2 23.72 3.20 3.7506 0 1 1 2 24.35 11.48 3.6557 -1 -2 1 2 24.58 18.83 3.6222 -1 2 0 2 24.83 15.56 3.5857 1 0 1 2 26.06 21.87 3.4188 -2 0 1 2 26.63 7.05 3.3479 2 0 0 2 27.23 10.05 3.2749 1 -2 1 2 27.46 8.28 3.2475 -2 1 0 2 30.76 5.68 2.9067 1 1 1 2 31.50 100.00 2.8404 -1 -2 2 2 32.35 1.47 2.7675 0 -2 2 2 32.37 45.59 2.7659 -1 2 1 2 32.60 12.23 2.7468 -2 -2 1 2 32.61 47.35 2.7459 -2 2 0 2 33.36 15.71 2.6858 0 2 1 2 33.70 2.73 2.6595 -1 -3 1 2 33.90 11.44 2.6440 0 0 2 2 34.66 5.28 2.5881 1 -3 1 2 34.84 10.56 2.5753 2 -1 1 2 36.15 2.72 2.4849 -2 -2 2 2 36.43 20.10 2.4663 2 0 1 2 36.77 6.31 2.4441 -2 2 1 2 37.59 8.70 2.3929 2 2 0 2 37.65 5.63 2.3889 -1 1 2 2 37.87 9.97 2.3757 1 -1 2 2 38.38 2.40 2.3454 1 -2 2 2 39.27 9.71 2.2941 -3 -1 1 2 39.39 4.55 2.2872 1 2 1 2 40.01 5.14 2.2534 -3 1 1 2 40.08 4.54 2.2496 0 1 2 2 40.45 11.80 2.2300 -3 1 0 2 40.61 10.68 2.2215 -2 3 0 2 40.79 15.06 2.2122 -2 -3 1 2 40.83 14.47 2.2098 1 0 2 2 41.40 8.37 2.1809 2 1 1 2 41.84 16.73 2.1590 -2 -3 2 2 42.05 18.45 2.1490 0 -4 1 2 42.41 6.29 2.1313 2 -3 1 2 43.65 10.37 2.0734 3 1 0 2 44.14 1.70 2.0518 1 -4 1 2 44.22 14.66 2.0482 0 3 1 2 44.82 6.50 2.0222 -3 -2 2 2 44.82 2.85 2.0220 -1 -2 3 2 45.22 2.40 2.0052 -1 -1 3 2 45.22 4.97 2.0052 -3 2 1 2 45.42 6.38 1.9968 -1 -4 2 2 45.98 4.85 1.9739 -2 3 1 2 46.20 5.31 1.9651 -1 4 0 2 46.56 4.24 1.9504 -2 -2 3 2 46.70 1.37 1.9451 -3 1 2 2 46.72 5.25 1.9441 1 1 2 2 46.83 9.21 1.9401 2 3 0 2 47.31 4.77 1.9212 0 -2 3 2 47.48 8.26 1.9150 -1 -3 3 2 47.57 8.80 1.9114 -2 2 2 2 47.85 2.43 1.9008 3 -1 1 2 47.93 3.19 1.8979 2 -2 2 2 47.99 1.46 1.8957 2 -1 2 2 48.18 5.69 1.8889 0 -1 3 2 48.55 3.51 1.8753 0 2 2 2 48.84 5.26 1.8646 1 -4 2 2 48.90 3.16 1.8625 2 2 1 2 49.07 5.01 1.8566 3 -2 1 2 49.31 13.70 1.8481 -2 0 3 2 49.40 1.96 1.8450 0 -3 3 2 49.56 4.38 1.8391 3 0 1 2 49.61 2.65 1.8376 1 3 1 2 49.62 2.71 1.8373 -2 -3 3 2 49.66 4.48 1.8359 3 2 0 2 49.81 9.62 1.8306 -3 3 0 2 50.04 4.91 1.8227 1 4 0 2 50.77 4.34 1.7984 2 -3 2 2 50.94 2.48 1.7928 2 0 2 2 51.01 1.02 1.7905 -3 -3 1 2 51.17 6.83 1.7852 -4 0 1 2 51.66 1.13 1.7695 -3 -1 3 2 52.21 1.24 1.7520 -3 -2 3 2 53.03 1.17 1.7270 -3 2 2 2 53.50 8.60 1.7128 -4 -1 2 2 53.58 1.88 1.7103 1 -2 3 2 53.62 1.82 1.7093 0 -5 1 2 54.56 3.58 1.6821 0 -5 2 2 54.94 3.24 1.6713 1 -5 1 2 55.06 4.27 1.6679 1 -3 3 2 55.25 1.24 1.6625 -2 -4 3 2 56.02 3.01 1.6415 -1 -5 1 2 56.89 1.32 1.6184 -4 -2 1 2 56.93 1.93 1.6176 -2 3 2 2 58.01 2.48 1.5899 0 1 3 2 58.25 1.88 1.5838 -1 5 0 2 58.62 2.08 1.5749 -3 1 3 2 58.63 2.14 1.5747 1 0 3 2 59.80 1.25 1.5466 3 -2 2 2 61.11 4.08 1.5165 -4 -3 2 2 61.26 1.00 1.5131 -1 -2 4 2 61.42 1.53 1.5096 -4 3 0 2 61.68 2.78 1.5039 -4 0 3 2 61.85 2.20 1.5001 3 -3 2 2 62.20 1.58 1.4925 -3 4 1 2 62.54 1.55 1.4852 -4 3 1 2 63.73 1.75 1.4603 2 -5 2 2 65.41 2.85 1.4267 1 -5 3 2 65.48 1.74 1.4255 0 -6 2 2 65.57 1.08 1.4236 -3 2 3 2 65.75 4.23 1.4202 -2 -4 4 2 66.33 1.00 1.4092 -5 0 2 2 67.13 1.86 1.3944 2 -4 3 2 67.16 1.25 1.3939 -3 -5 2 2 67.65 1.03 1.3848 3 4 0 2 67.76 1.08 1.3830 -2 4 2 2 68.32 1.40 1.3730 -4 4 0 2 68.42 1.30 1.3712 -5 1 2 2 68.61 1.18 1.3678 0 5 1 2 68.75 1.94 1.3654 -3 0 4 2 68.88 1.36 1.3631 -3 -5 3 2 69.33 2.14 1.3554 2 5 0 2 70.29 1.11 1.3392 5 0 0 2 70.82 2.00 1.3305 4 3 0 2 70.88 1.28 1.3295 2 -6 1 2 71.08 1.18 1.3263 -5 -1 3 2 71.23 1.03 1.3239 -1 6 0 2 71.46 1.05 1.3201 -4 -1 4 2 72.29 1.05 1.3070 -5 -2 3 2 72.87 1.05 1.2980 1 2 3 2 72.88 1.26 1.2979 3 -5 2 2 73.53 1.34 1.2880 1 5 1 2 74.49 1.32 1.2737 4 2 1 2 75.54 1.01 1.2586 -5 1 3 2 76.14 2.14 1.2502 0 3 3 2 77.93 2.31 1.2259 5 -2 1 2 78.57 1.69 1.2175 5 2 0 2 80.33 2.76 1.1952 3 0 3 2 81.55 1.64 1.1805 -2 6 1 2 81.74 1.54 1.1781 -6 0 1 2 82.54 1.20 1.1688 2 6 0 2 84.29 1.01 1.1489 2 -7 2 2 85.17 1.38 1.1392 -3 4 3 2 86.53 1.51 1.1248 0 2 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.