Cu(NH3)4(NO3)2 Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060941 Morosin B Acta Crystallographica B32 (1976) 1237-1240 The crystal structure of copper(II) tetraammine nitrate CELL PARAMETERS: 10.8590 23.6800 6.9110 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) Cu 0.01388 0.11826 0.00000 1.000 2.363 Cu 0.01574 0.36866 0.00000 1.000 2.492 N -0.07280 0.16230 0.21240 1.000 3.027 N 0.10010 0.07500 0.21030 1.000 2.363 N -0.03850 0.42210 0.21150 1.000 3.579 N 0.06820 0.31480 0.20980 1.000 3.843 N 0.27350 0.19840 0.00000 1.000 2.790 N 0.73640 0.05270 0.00000 1.000 2.527 N 0.73270 0.30070 0.00000 1.000 2.579 N 0.27290 0.45150 0.00000 1.000 2.237 O 0.16280 0.20270 0.00000 1.000 4.343 O 0.32260 0.14950 0.00000 1.000 5.185 O 0.34390 0.23890 0.00000 1.000 4.129 O 0.84960 0.04320 0.00000 1.000 4.158 O 0.69710 0.10160 0.00000 1.000 3.974 O 0.66530 0.01370 0.00000 1.000 3.724 O 0.76960 0.34970 0.00000 1.000 5.711 O 0.62230 0.29140 0.00000 1.000 5.527 O 0.80940 0.26210 0.00000 1.000 4.845 O 0.23850 0.40290 0.00000 1.000 4.474 O 0.19910 0.48830 0.00000 1.000 2.864 O 0.38780 0.46220 0.00000 1.000 4.711 H 0.00000 0.18000 0.28600 1.000 4.998 H -0.09200 0.14000 0.28600 1.000 4.998 H -0.11100 0.18000 0.14300 1.000 4.998 H 0.03700 0.06300 0.28600 1.000 4.998 H 0.13000 0.10000 0.26200 1.000 4.998 H 0.17000 0.04900 0.14300 1.000 4.998 H 0.03700 0.43600 0.28600 1.000 4.998 H -0.06800 0.39600 0.28600 1.000 4.998 H -0.08100 0.43600 0.21400 1.000 4.998 H 0.09200 0.34500 0.28600 1.000 4.998 H 0.07800 0.30200 0.14300 1.000 4.998 H 0.10400 0.33000 0.38100 1.000 4.998 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 21 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.568267697 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.87 1.47 6.3848 1 3 0 14.96 45.48 5.9200 0 4 0 15.20 91.47 5.8304 1 0 1 16.33 7.34 5.4295 2 0 0 16.75 1.50 5.2922 2 1 0 17.06 40.95 5.1978 1 4 0 19.85 1.03 4.4734 2 3 0 21.39 100.00 4.1540 1 4 1 22.22 67.59 4.0014 2 4 0 22.76 1.63 3.9067 0 5 1 25.73 7.71 3.4629 2 4 1 25.78 52.54 3.4555 0 0 2 27.62 1.21 3.2298 1 7 0 27.82 32.56 3.2065 3 0 1 28.08 2.70 3.1775 3 1 1 28.14 1.25 3.1711 2 5 1 28.91 29.70 3.0882 3 4 0 29.94 1.13 2.9843 0 4 2 30.67 7.70 2.9152 2 0 2 31.08 61.08 2.8776 1 4 2 31.32 5.58 2.8558 1 8 0 31.74 32.71 2.8195 3 4 1 33.00 4.43 2.7148 4 0 0 33.22 2.31 2.6971 4 1 0 33.97 14.82 2.6393 1 8 1 34.29 19.40 2.6153 2 4 2 34.51 3.95 2.5989 2 8 0 35.74 1.26 2.5125 4 1 1 36.14 3.00 2.4856 3 1 2 36.18 3.89 2.4826 2 5 2 36.35 1.92 2.4715 3 7 0 36.41 13.46 2.4677 4 4 0 38.00 3.04 2.3677 2 9 0 38.14 5.84 2.3596 1 7 2 39.32 4.12 2.2914 3 8 0 40.01 1.24 2.2535 1 0 3 40.11 13.65 2.2480 0 8 2 40.26 1.35 2.2399 2 9 1 40.82 1.48 2.2105 3 5 2 41.52 11.47 2.1750 3 8 1 41.77 2.34 2.1627 5 1 0 42.34 7.59 2.1347 4 0 2 42.47 2.08 2.1283 3 9 0 42.52 2.03 2.1261 4 1 2 42.94 9.35 2.1061 1 4 3 43.58 16.95 2.0770 2 8 2 43.69 4.01 2.0719 5 0 1 45.15 15.13 2.0082 4 4 2 45.25 1.94 2.0040 5 3 1 45.32 1.87 2.0012 2 11 0 45.33 3.26 2.0007 4 8 0 46.43 3.34 1.9556 5 4 1 46.74 4.92 1.9435 3 0 3 48.72 4.14 1.8692 1 12 1 49.35 6.45 1.8465 3 4 3 50.35 1.58 1.8121 3 9 2 50.93 8.53 1.7930 1 8 3 52.87 1.19 1.7317 2 11 2 52.88 2.63 1.7314 4 8 2 53.00 9.72 1.7277 0 0 4 53.47 5.81 1.7136 0 12 2 54.02 5.18 1.6974 5 8 1 54.61 3.03 1.6806 3 12 1 55.40 1.37 1.6586 0 4 4 55.43 1.48 1.6577 4 9 2 56.09 1.83 1.6395 1 4 4 56.30 4.41 1.6341 2 12 2 56.41 1.18 1.6311 3 11 2 56.66 3.75 1.6246 3 8 3 57.48 3.10 1.6032 6 0 2 57.76 1.25 1.5962 4 12 0 57.85 2.31 1.5939 1 13 2 58.16 4.57 1.5862 2 4 4 58.40 2.16 1.5803 5 0 3 58.77 2.49 1.5712 6 3 2 59.67 1.23 1.5495 5 3 3 59.76 1.73 1.5475 6 4 2 59.90 2.88 1.5441 6 8 0 60.65 1.58 1.5268 5 4 3 62.57 3.03 1.4846 1 12 3 63.43 1.81 1.4664 7 4 1 63.86 1.12 1.4576 4 0 4 64.28 1.16 1.4491 4 12 2 64.80 1.56 1.4388 2 8 4 65.02 1.66 1.4345 1 16 1 65.30 1.28 1.4289 5 12 1 66.01 2.48 1.4153 4 4 4 66.30 1.65 1.4097 6 8 2 67.15 1.31 1.3940 5 8 3 67.66 1.49 1.3847 3 12 3 68.42 1.48 1.3711 1 0 5 70.50 2.00 1.3358 1 4 5 75.33 1.20 1.2616 3 4 5 79.87 1.07 1.2010 7 12 1 84.07 1.00 1.1513 6 8 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.