Nitrocalcite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120047 Ribar B, Divjakovic V, Herak R, Prelesnik B Acta Crystallographica B29 (1973) 1546-1548 A new crystal structure study of Ca(NO3)2*(H2O) Locality: Synthetic _database_code_amcsd 0018699 CELL PARAMETERS: 6.2900 9.1700 14.4910 90.000 98.405 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ca 0.03950 0.08970 0.36690 1.000 1.093 O 0.02190 0.21340 0.67390 1.000 2.071 O 0.08170 0.12130 0.54150 1.000 2.115 O 0.11240 0.35560 0.56540 1.000 2.757 O 0.02390 0.23090 0.21330 1.000 2.438 O 0.11370 0.13430 0.08650 1.000 3.051 O 0.15800 0.01530 0.21810 1.000 2.449 O 0.18130 0.46350 0.78140 1.000 2.304 O 0.12430 0.46390 0.08530 1.000 2.307 O 0.31500 0.27910 0.39650 1.000 2.280 O 0.30900 0.19610 0.88490 1.000 3.794 N 0.07200 0.23300 0.59360 1.000 1.405 N 0.09870 0.12920 0.17020 1.000 1.832 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 8 +/- 13 MAX. ABS. INTENSITY / VOLUME**2: 3.576052594 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.46 47.11 7.7248 0 1 1 12.35 8.39 7.1677 0 0 2 14.67 13.88 6.0395 -1 0 1 15.69 18.19 5.6472 0 1 2 16.34 60.38 5.4256 1 0 1 17.22 100.00 5.1489 1 1 0 17.58 27.85 5.0438 -1 1 1 19.36 3.81 4.5850 0 2 0 19.98 2.88 4.4443 -1 1 2 20.34 47.52 4.3671 0 2 1 20.96 2.99 4.2376 0 1 3 21.73 1.56 4.0896 -1 0 3 22.45 2.75 3.9609 1 1 2 23.03 3.72 3.8624 0 2 2 24.11 9.28 3.6912 1 2 0 24.37 9.31 3.6519 -1 2 1 24.84 37.25 3.5838 0 0 4 26.95 9.52 3.3087 1 1 3 28.57 32.70 3.1240 -1 1 4 28.69 15.04 3.1112 2 0 0 29.26 2.74 3.0520 -1 2 3 29.58 24.68 3.0197 -2 0 2 29.89 11.57 2.9895 0 3 1 30.11 3.33 2.9681 -2 1 1 30.34 31.00 2.9463 2 1 0 31.18 7.58 2.8682 -2 1 2 31.69 5.59 2.8236 0 2 4 31.83 1.85 2.8117 0 3 2 31.84 42.63 2.8103 2 1 1 31.90 2.35 2.8058 1 2 3 32.42 1.10 2.7619 -1 0 5 32.64 13.94 2.7435 1 3 0 32.73 1.30 2.7364 0 1 5 32.84 6.95 2.7273 -1 3 1 33.02 20.79 2.7128 2 0 2 33.65 15.66 2.6631 1 3 1 33.90 8.20 2.6446 -1 1 5 34.48 11.02 2.6014 2 1 2 34.65 7.29 2.5890 -2 2 1 34.85 1.80 2.5745 2 2 0 35.33 1.43 2.5404 -2 0 4 36.19 1.33 2.4822 2 2 1 36.37 6.48 2.4703 1 0 5 36.43 3.21 2.4666 1 2 4 36.71 17.87 2.4484 -1 3 3 36.98 3.07 2.4309 0 2 5 37.63 2.34 2.3904 -2 2 3 37.65 4.37 2.3892 0 0 6 38.03 4.76 2.3658 2 1 3 38.56 16.96 2.3347 2 2 2 38.72 13.85 2.3257 0 3 4 38.89 5.70 2.3157 1 3 3 38.96 21.74 2.3120 0 1 6 39.62 15.54 2.2749 -1 1 6 39.82 9.80 2.2637 0 4 1 40.60 5.58 2.2221 -2 2 4 41.11 10.26 2.1959 2 0 4 41.35 6.62 2.1835 0 4 2 41.41 15.51 2.1804 2 3 0 41.82 3.48 2.1600 2 2 3 42.06 16.23 2.1482 -2 3 2 42.16 1.78 2.1433 -1 4 1 42.57 2.36 2.1235 2 3 1 42.78 3.69 2.1137 1 3 4 42.82 2.18 2.1117 1 4 1 43.27 4.37 2.0911 0 3 5 43.29 3.32 2.0901 -1 2 6 43.30 9.27 2.0896 -1 4 2 43.84 11.89 2.0652 -2 3 3 44.20 8.11 2.0493 -1 3 5 44.30 4.48 2.0448 -2 0 6 44.32 3.52 2.0439 -3 1 1 44.36 5.18 2.0423 -2 2 5 44.51 8.36 2.0356 -1 0 7 44.59 5.37 2.0323 1 4 2 44.66 7.17 2.0290 2 3 2 44.80 3.82 2.0230 3 1 0 45.03 2.65 2.0132 -3 0 3 45.07 7.59 2.0115 3 0 1 45.38 2.35 1.9987 0 1 7 45.45 2.56 1.9958 -2 1 6 45.65 1.15 1.9873 -1 1 7 45.82 3.45 1.9805 2 2 4 46.48 4.55 1.9537 -2 3 4 47.06 1.58 1.9312 0 4 4 47.07 7.96 1.9308 1 2 6 47.19 2.40 1.9258 2 1 5 47.31 8.01 1.9213 1 3 5 47.58 3.50 1.9111 2 3 3 48.15 5.42 1.8898 3 2 0 48.41 1.87 1.8802 -3 1 4 48.81 1.93 1.8660 1 0 7 48.96 1.68 1.8605 -1 2 7 49.38 1.69 1.8456 2 4 0 49.45 4.06 1.8433 -3 2 3 49.48 2.52 1.8420 3 2 1 50.15 1.66 1.8192 0 5 1 50.42 1.31 1.8098 2 2 5 50.46 2.30 1.8085 3 0 3 50.64 3.44 1.8026 -2 1 7 51.01 3.48 1.7905 0 4 5 51.58 2.02 1.7718 -3 2 4 51.64 1.47 1.7701 3 2 2 51.83 1.25 1.7640 -1 4 5 51.98 1.40 1.7592 1 5 0 52.96 1.11 1.7290 -3 3 1 53.95 3.77 1.6996 -2 3 6 56.37 1.92 1.6322 1 1 8 56.63 1.26 1.6252 3 3 2 56.95 1.48 1.6170 -2 4 5 57.90 2.80 1.5927 1 3 7 58.17 1.31 1.5858 2 4 4 58.62 1.28 1.5747 3 0 5 58.88 1.17 1.5685 -4 0 2 59.15 1.57 1.5620 -2 2 8 59.23 1.68 1.5599 1 4 6 59.48 2.71 1.5540 1 5 4 60.35 5.18 1.5337 4 1 0 60.70 2.32 1.5257 -4 1 3 61.14 2.22 1.5158 2 2 7 63.14 1.18 1.4724 -3 4 4 63.96 3.25 1.4557 0 6 3 64.50 1.57 1.4448 2 1 8 64.66 1.09 1.4415 -4 1 5 65.02 1.56 1.4344 -2 2 9 65.16 1.46 1.4316 -1 6 3 65.95 1.88 1.4163 0 1 10 66.51 1.13 1.4058 0 6 4 66.79 3.67 1.4006 -4 0 6 67.07 2.41 1.3955 -4 3 2 67.12 1.27 1.3946 3 2 6 67.87 1.34 1.3810 -2 0 10 68.39 1.54 1.3718 2 6 0 69.22 1.12 1.3573 2 6 1 69.93 1.27 1.3452 -2 4 8 70.13 2.51 1.3418 4 1 4 72.79 1.12 1.2993 -3 4 7 72.87 1.08 1.2980 3 4 5 73.92 1.06 1.2821 -1 5 8 82.30 1.29 1.1716 4 5 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.