Rouaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080086 Effenberger H Zeitschrift fur Kristallographie 165 (1983) 127-135 Verfeinerung der kristallstruktur des monoklinen dikupfer(II)-trihydroxi-nitrates Cu2(NO3)(OH)3 Locality: synthetic CELL PARAMETERS: 5.5930 6.0690 6.9210 90.000 94.560 90.000 SPACE GROUP: P2_1 ATOM X Y Z OCCUPANCY ISO(B) Cu -0.00150 0.00000 0.99450 1.000 0.870 Cu 0.50910 0.24830 -0.00240 1.000 0.830 N 0.23100 0.25900 0.40800 1.000 2.000 O 0.20700 0.25100 0.22300 1.000 1.400 O 0.38700 0.15700 0.49600 1.000 4.010 O -0.09700 -0.11200 -0.49200 1.000 3.780 O 0.86900 0.25200 0.85700 1.000 1.060 O 0.31300 0.01300 0.87900 1.000 0.830 O -0.31300 0.00200 -0.88100 1.000 0.890 H 0.89000 0.29000 0.76000 1.000 1.000 H 0.31000 0.03000 0.78000 1.000 1.000 H -0.28000 0.01000 -0.77000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 63.45762880 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.83 100.00 6.8991 0 0 1 21.64 3.43 4.1058 1 1 0 24.57 2.72 3.6227 -1 1 1 25.83 26.58 3.4495 0 0 2 25.89 3.42 3.4408 1 1 1 29.34 1.01 3.0437 -1 0 2 29.79 1.31 2.9990 0 1 2 32.11 5.16 2.7876 2 0 0 33.63 14.78 2.6653 1 2 0 33.71 14.53 2.6591 -2 0 1 35.65 3.57 2.5186 -1 2 1 35.68 2.87 2.5161 2 0 1 36.60 25.85 2.4550 1 2 1 39.17 1.64 2.2997 0 0 3 39.93 12.08 2.2577 -2 0 2 42.05 7.77 2.1490 -1 2 2 43.32 3.42 2.0885 2 0 2 43.70 17.12 2.0713 1 2 2 49.32 4.74 1.8475 -2 0 3 51.49 4.87 1.7748 -1 2 3 53.10 2.01 1.7248 0 0 4 53.62 7.53 1.7093 1 2 3 53.64 2.24 1.7085 2 0 3 58.21 6.46 1.5848 3 2 0 58.90 5.72 1.5680 -3 2 1 60.85 3.56 1.5222 3 2 1 60.87 1.73 1.5219 -2 0 4 61.08 2.72 1.5172 0 4 0 62.70 4.44 1.4818 0 4 1 62.85 2.12 1.4786 -3 2 2 63.08 4.23 1.4738 -1 2 4 65.58 2.43 1.4236 1 2 4 65.91 1.69 1.4172 2 0 4 66.58 1.90 1.4044 3 2 2 67.43 1.41 1.3888 0 4 2 69.74 1.28 1.3484 -3 2 3 69.91 1.39 1.3456 4 0 1 71.61 2.32 1.3178 -2 4 1 74.99 1.06 1.2665 0 4 3 75.49 2.10 1.2593 -2 4 2 76.53 1.59 1.2448 -1 2 5 79.41 1.01 1.2068 1 2 5 82.22 1.56 1.1725 -2 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.