Preobrazhenskite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090040 Burns P C, Hawthorne F C The Canadian Mineralogist 32 (1994) 387-396 Structure and hydrogen bonding in preobrazhenskite, a complex heteropolyhedral borate CELL PARAMETERS: 16.3040 9.1890 10.5850 90.000 90.000 90.000 SPACE GROUP: Pbcn ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.42830 0.25000 1.000 0.497 Mg 0.16602 0.06238 0.41426 1.000 0.466 B 0.00000 0.13880 0.25000 1.000 0.526 B 0.08880 0.18520 0.06960 1.000 0.658 B 0.10380 0.95910 0.19760 1.000 0.529 B 0.10120 0.70220 0.12000 1.000 0.458 B 0.21220 0.77850 0.26140 1.000 0.550 B 0.17210 0.35570 0.40960 1.000 0.571 H 0.12600 0.35100 -0.02700 1.000 1.184 H 0.00000 0.82500 0.25000 1.000 1.184 H 0.00900 0.60900 0.06500 1.000 1.184 H 0.23000 0.43400 0.54500 1.000 1.184 H 0.13600 0.48800 0.29900 1.000 1.184 O 0.06782 0.04930 0.29430 1.000 0.532 O 0.03051 0.23890 0.14970 1.000 0.653 Oh 0.12360 0.26780 -0.02310 1.000 1.671 O 0.11387 0.04200 0.07580 1.000 0.653 O 0.18564 0.92020 0.24930 1.000 0.674 Oh 0.05602 0.82690 0.17290 1.000 0.550 Oh 0.04590 0.57440 0.11710 1.000 0.771 O 0.13128 0.74320 -0.00410 1.000 0.542 O 0.17179 0.66600 0.20320 1.000 0.608 O 0.28184 0.74890 0.32810 1.000 0.713 Oh 0.27252 0.96090 0.47450 1.000 0.753 Oh 0.38678 0.93960 0.33450 1.000 0.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 2.273655895 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.85 4.01 8.1520 2 0 0 11.05 34.31 8.0051 1 1 0 13.87 3.66 6.3848 1 1 1 16.75 27.15 5.2925 0 0 2 16.78 80.87 5.2840 2 1 1 17.62 29.52 5.0339 1 0 2 18.97 33.58 4.6778 3 1 0 20.00 30.63 4.4390 2 0 2 20.11 2.51 4.4149 1 1 2 20.76 37.66 4.2786 3 1 1 21.78 22.92 4.0805 1 2 1 21.80 33.87 4.0760 4 0 0 22.24 4.36 3.9971 2 1 2 23.46 100.00 3.7916 3 0 2 23.77 1.46 3.7438 2 2 1 25.34 26.12 3.5145 4 1 1 25.68 2.73 3.4695 0 2 2 26.26 5.19 3.3935 1 2 2 26.77 2.22 3.3305 3 2 1 27.62 49.06 3.2293 4 0 2 27.63 2.19 3.2286 1 1 3 27.95 54.33 3.1924 2 2 2 29.06 7.64 3.0730 5 1 0 29.24 50.23 3.0540 2 1 3 29.31 3.85 3.0466 4 1 2 30.29 1.80 2.9512 5 1 1 30.51 2.87 2.9299 4 2 1 30.57 19.73 2.9244 3 2 2 30.88 7.37 2.8955 1 3 1 31.77 50.38 2.8169 3 1 3 31.98 33.96 2.7984 0 2 3 32.24 30.33 2.7762 5 0 2 32.35 20.85 2.7675 2 3 1 32.96 1.04 2.7173 6 0 0 33.59 32.89 2.6684 3 3 0 33.73 2.37 2.6575 5 1 2 33.87 2.59 2.6468 2 2 3 33.87 1.78 2.6463 0 0 4 33.93 64.19 2.6420 4 2 2 34.27 3.20 2.6167 1 3 2 34.33 2.85 2.6121 1 0 4 34.79 3.51 2.5790 5 2 1 35.48 3.61 2.5302 6 1 1 35.67 10.11 2.5170 2 0 4 35.74 1.25 2.5125 1 1 4 37.19 2.64 2.4173 6 0 2 37.76 1.25 2.3827 3 3 2 37.81 1.27 2.3792 3 0 4 38.51 19.13 2.3378 6 1 2 38.86 6.49 2.3173 5 1 3 39.22 10.99 2.2973 0 4 0 39.93 1.10 2.2577 7 1 0 40.40 1.60 2.2325 5 3 0 40.54 11.06 2.2252 2 3 3 40.60 2.85 2.2223 4 3 2 40.87 2.15 2.2081 7 1 1 40.88 1.01 2.2074 2 2 4 41.33 9.19 2.1845 5 3 1 41.73 2.00 2.1644 2 4 1 42.47 72.18 2.1283 3 3 3 42.57 8.87 2.1236 5 2 3 42.80 36.54 2.1127 3 2 4 42.92 5.23 2.1073 0 4 2 43.29 1.82 2.0899 1 4 2 43.58 28.06 2.0767 7 1 2 44.07 3.94 2.0548 5 0 4 44.44 2.76 2.0386 7 2 1 45.07 14.63 2.0117 4 3 3 45.22 2.28 2.0052 5 1 4 45.35 2.74 1.9999 2 1 5 45.38 28.62 1.9985 4 2 4 45.43 6.53 1.9962 6 3 1 46.20 2.27 1.9648 3 4 2 46.59 1.49 1.9495 6 2 3 46.71 2.03 1.9446 2 3 4 46.99 5.89 1.9338 7 2 2 47.12 2.76 1.9287 3 1 5 47.21 12.18 1.9252 0 4 3 47.56 2.67 1.9119 1 4 3 47.83 10.58 1.9019 8 0 2 47.94 6.93 1.8976 6 3 2 47.99 1.00 1.8958 6 0 4 48.64 5.06 1.8719 4 4 2 48.91 13.36 1.8624 8 1 2 49.14 3.07 1.8540 7 3 0 49.28 7.92 1.8491 5 4 1 49.69 1.03 1.8347 8 2 1 49.94 1.35 1.8262 1 5 0 49.94 4.50 1.8262 7 3 1 50.28 2.39 1.8147 3 4 3 50.34 9.62 1.8126 3 2 5 50.73 14.83 1.7996 1 5 1 50.80 9.04 1.7973 4 3 4 51.41 5.90 1.7773 9 1 0 51.71 2.54 1.7676 2 5 1 52.04 3.87 1.7573 8 2 2 52.14 3.56 1.7543 6 4 0 52.18 5.73 1.7528 9 1 1 52.28 3.32 1.7498 7 3 2 52.33 11.27 1.7484 7 0 4 52.49 2.57 1.7434 5 1 5 52.57 7.55 1.7410 3 5 0 52.63 6.13 1.7390 4 2 5 52.82 3.39 1.7331 8 1 3 52.87 7.51 1.7317 1 3 5 52.90 3.57 1.7307 6 4 1 53.05 1.07 1.7263 1 5 2 53.09 1.99 1.7250 1 4 4 53.16 1.45 1.7228 1 1 6 53.34 2.84 1.7176 7 1 4 53.72 1.62 1.7064 5 3 4 54.00 1.24 1.6980 2 5 2 54.05 1.01 1.6968 2 4 4 54.79 3.61 1.6754 8 3 1 55.16 1.17 1.6652 6 4 2 55.40 1.61 1.6585 3 3 5 55.48 6.87 1.6562 5 2 5 55.53 2.05 1.6548 4 5 1 55.68 20.66 1.6507 3 1 6 55.82 11.04 1.6469 0 2 6 56.97 4.11 1.6164 7 4 1 57.00 2.88 1.6157 8 3 2 57.04 2.26 1.6147 8 0 4 57.14 1.69 1.6120 6 3 4 57.55 3.70 1.6015 4 3 5 57.72 1.06 1.5973 4 5 2 57.76 2.94 1.5962 4 4 4 57.99 2.17 1.5903 8 1 4 58.11 2.59 1.5873 9 1 3 58.78 19.91 1.5709 6 4 3 58.84 1.26 1.5695 6 2 5 59.18 5.82 1.5612 3 5 3 59.26 1.01 1.5593 9 3 0 59.31 1.88 1.5581 10 0 2 59.58 3.48 1.5516 5 0 6 60.24 5.46 1.5362 10 1 2 60.24 4.44 1.5362 5 3 5 60.45 5.29 1.5315 0 6 0 60.55 3.88 1.5291 8 3 3 60.75 3.39 1.5245 8 4 0 60.81 1.01 1.5233 8 2 4 60.93 2.20 1.5206 10 2 1 61.45 5.41 1.5090 8 4 1 62.58 1.27 1.4842 2 5 4 62.80 5.67 1.4797 6 0 6 63.00 1.02 1.4754 9 1 4 63.26 1.53 1.4701 5 2 6 63.44 1.04 1.4662 6 3 5 63.49 3.70 1.4652 1 6 2 63.50 2.17 1.4650 8 4 2 63.59 1.28 1.4633 11 1 0 63.60 1.05 1.4630 6 5 2 64.02 4.24 1.4543 4 4 5 65.18 2.38 1.4314 4 3 6 66.27 1.28 1.4104 11 1 2 66.30 1.20 1.4098 9 4 1 66.37 4.12 1.4084 6 2 6 66.56 4.28 1.4049 0 6 3 66.87 3.08 1.3992 0 4 6 66.92 1.32 1.3982 11 2 1 67.15 1.56 1.3941 1 4 6 67.44 1.63 1.3888 10 3 2 67.47 1.27 1.3881 10 0 4 67.71 3.68 1.3838 4 6 2 68.23 1.34 1.3745 5 6 1 68.89 1.38 1.3630 11 2 2 70.18 1.11 1.3410 5 6 2 70.59 1.24 1.3342 11 3 0 70.96 1.27 1.3282 4 6 3 71.22 4.47 1.3240 8 3 5 71.24 1.07 1.3237 11 3 1 71.52 6.89 1.3192 10 4 1 72.39 2.86 1.3054 1 1 8 72.56 1.88 1.3029 12 2 0 73.19 1.42 1.2932 11 0 4 73.20 2.19 1.2930 2 1 8 73.62 1.19 1.2866 4 3 7 74.34 2.83 1.2760 3 7 0 74.55 2.16 1.2729 8 5 3 74.72 2.33 1.2704 7 6 1 74.76 1.33 1.2699 6 2 7 75.49 2.94 1.2593 1 4 7 75.70 1.88 1.2564 7 1 7 76.01 1.34 1.2520 5 3 7 76.29 1.38 1.2482 2 4 7 76.30 1.07 1.2479 6 6 3 77.11 1.85 1.2369 11 4 1 78.65 2.03 1.2165 2 7 3 78.86 3.41 1.2138 4 2 8 79.18 2.64 1.2097 3 6 5 79.64 2.07 1.2039 8 1 7 80.98 1.12 1.1873 10 1 6 81.00 2.75 1.1871 4 6 5 81.20 1.32 1.1846 5 2 8 81.63 1.35 1.1795 13 2 2 81.77 1.65 1.1778 4 7 3 82.48 2.00 1.1694 12 4 0 83.86 1.40 1.1537 13 3 1 84.15 2.90 1.1505 7 0 8 84.31 1.35 1.1486 0 8 0 84.45 3.00 1.1471 8 5 5 85.05 1.65 1.1406 3 1 9 85.16 1.08 1.1394 0 2 9 86.53 1.72 1.1248 13 1 4 87.21 1.05 1.1178 7 7 2 87.68 1.36 1.1130 1 7 5 87.97 1.07 1.1101 12 4 3 88.81 1.67 1.1017 11 2 6 89.51 1.98 1.0949 13 4 1 89.79 1.63 1.0922 10 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.