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Generation of hkl and
2q
Output from Program DRAGON-WWW |
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Generation of hkl and
2q
Output from Program DRAGON-WWW |
C-CENTRED Orthorhombic Unit Cell
Cell parameters
| a (Å) | b (Å) | c (Å) | a (°) | b (°) | g (°) | V (Å3) |
| 6.00000 | 7.50000 | 8.50000 | 90.000 | 90.000 | 90.000 | 382.5 |
Reflection conditions are hkl: h + k = 2n
| h | k | l | J | d (Å) | 2q (°) | h | k | l | J | d (Å) | 2q (°) | h | k | l | J | d (Å) | 2q (°) |
| 0 | 0 | 1 | 2 | 8.5000 | 10.399 | 4 | 0 | 3 | 4 | 1.3257 | 71.048 | 1 | 7 | 2 | 8 | 1.0237 | 97.607 |
| 1 | 1 | 0 | 4 | 4.6852 | 18.926 | 0 | 2 | 6 | 4 | 1.3253 | 71.075 | 0 | 2 | 8 | 4 | 1.0223 | 97.790 |
| 0 | 0 | 2 | 2 | 4.2500 | 20.884 | 4 | 2 | 2 | 8 | 1.3235 | 71.185 | 0 | 4 | 7 | 4 | 1.0192 | 98.183 |
| 1 | 1 | 1 | 8 | 4.1032 | 21.640 | 1 | 5 | 3 | 8 | 1.2945 | 73.034 | 1 | 5 | 6 | 8 | 1.0151 | 98.722 |
| 0 | 2 | 0 | 2 | 3.7500 | 23.707 | 2 | 0 | 6 | 4 | 1.2810 | 73.926 | 2 | 6 | 4 | 8 | 1.0140 | 98.865 |
| 0 | 2 | 1 | 4 | 3.4309 | 25.948 | 3 | 1 | 5 | 8 | 1.2764 | 74.239 | 5 | 3 | 3 | 8 | 1.0107 | 99.309 |
| 1 | 1 | 2 | 8 | 3.1478 | 28.328 | 2 | 4 | 4 | 8 | 1.2731 | 74.465 | 0 | 6 | 5 | 4 | 1.0071 | 99.792 |
| 2 | 0 | 0 | 2 | 3.0000 | 29.756 | 0 | 4 | 5 | 4 | 1.2594 | 75.413 | 2 | 0 | 8 | 4 | 1.0015 | 100.545 |
| 0 | 0 | 3 | 2 | 2.8333 | 31.550 | 3 | 3 | 4 | 8 | 1.2584 | 75.482 | 6 | 0 | 0 | 2 | 1.0000 | 100.758 |
| 2 | 0 | 1 | 4 | 2.8290 | 31.600 | 0 | 6 | 0 | 2 | 1.2500 | 76.082 | 4 | 2 | 6 | 8 | 0.9932 | 101.716 |
| 0 | 2 | 2 | 4 | 2.8119 | 31.797 | 4 | 2 | 3 | 8 | 1.2499 | 76.090 | 6 | 0 | 1 | 4 | 0.9932 | 101.718 |
| 2 | 0 | 2 | 4 | 2.4509 | 36.635 | 0 | 6 | 1 | 4 | 1.2367 | 77.049 | 1 | 7 | 3 | 8 | 0.9885 | 102.386 |
| 1 | 1 | 3 | 8 | 2.4245 | 37.049 | 4 | 0 | 4 | 4 | 1.2255 | 77.889 | 3 | 5 | 5 | 8 | 0.9804 | 103.573 |
| 2 | 2 | 0 | 4 | 2.3426 | 38.394 | 0 | 0 | 7 | 2 | 1.2143 | 78.743 | 6 | 0 | 2 | 4 | 0.9734 | 104.617 |
| 1 | 3 | 0 | 4 | 2.3077 | 38.998 | 2 | 2 | 6 | 8 | 1.2122 | 78.902 | 5 | 1 | 5 | 8 | 0.9721 | 104.820 |
| 0 | 2 | 3 | 4 | 2.2606 | 39.844 | 1 | 3 | 6 | 8 | 1.2073 | 79.287 | 2 | 2 | 8 | 8 | 0.9676 | 105.509 |
| 2 | 2 | 1 | 8 | 2.2584 | 39.884 | 1 | 5 | 4 | 8 | 1.2007 | 79.814 | 6 | 2 | 0 | 4 | 0.9662 | 105.727 |
| 1 | 3 | 1 | 8 | 2.2271 | 40.470 | 3 | 5 | 0 | 4 | 1.2000 | 79.867 | 1 | 3 | 8 | 8 | 0.9651 | 105.902 |
| 0 | 0 | 4 | 2 | 2.1250 | 42.506 | 0 | 6 | 2 | 4 | 1.1992 | 79.931 | 2 | 4 | 7 | 8 | 0.9650 | 105.914 |
| 2 | 0 | 3 | 4 | 2.0599 | 43.918 | 3 | 5 | 1 | 8 | 1.1882 | 80.822 | 4 | 4 | 5 | 8 | 0.9645 | 105.995 |
| 2 | 2 | 2 | 8 | 2.0516 | 44.105 | 5 | 1 | 0 | 4 | 1.1849 | 81.093 | 5 | 3 | 4 | 8 | 0.9641 | 106.065 |
| 1 | 3 | 2 | 8 | 2.0280 | 44.645 | 1 | 1 | 7 | 8 | 1.1754 | 81.886 | 4 | 6 | 0 | 4 | 0.9603 | 106.671 |
| 1 | 1 | 4 | 8 | 1.9353 | 46.910 | 5 | 1 | 1 | 8 | 1.1736 | 82.044 | 6 | 2 | 1 | 8 | 0.9601 | 106.707 |
| 3 | 1 | 0 | 4 | 1.9325 | 46.981 | 4 | 4 | 0 | 4 | 1.1713 | 82.238 | 3 | 3 | 7 | 8 | 0.9586 | 106.937 |
| 3 | 1 | 1 | 8 | 1.8844 | 48.255 | 4 | 2 | 4 | 8 | 1.1648 | 82.795 | 2 | 6 | 5 | 8 | 0.9547 | 107.573 |
| 0 | 4 | 0 | 2 | 1.8750 | 48.512 | 2 | 4 | 5 | 8 | 1.1612 | 83.108 | 4 | 6 | 1 | 8 | 0.9542 | 107.656 |
| 0 | 2 | 4 | 4 | 1.8488 | 49.245 | 4 | 4 | 1 | 8 | 1.1603 | 83.187 | 1 | 7 | 4 | 8 | 0.9448 | 109.237 |
| 0 | 4 | 1 | 4 | 1.8310 | 49.757 | 0 | 2 | 7 | 4 | 1.1552 | 83.637 | 0 | 0 | 9 | 2 | 0.9444 | 109.292 |
| 2 | 2 | 3 | 8 | 1.8054 | 50.510 | 3 | 5 | 2 | 8 | 1.1548 | 83.671 | 3 | 7 | 0 | 4 | 0.9444 | 109.292 |
| 1 | 3 | 3 | 8 | 1.7893 | 50.998 | 2 | 6 | 0 | 4 | 1.1538 | 83.761 | 4 | 0 | 7 | 4 | 0.9438 | 109.402 |
| 3 | 1 | 2 | 8 | 1.7592 | 51.936 | 3 | 3 | 5 | 8 | 1.1501 | 84.096 | 6 | 0 | 3 | 4 | 0.9430 | 109.541 |
| 2 | 0 | 4 | 4 | 1.7341 | 52.745 | 0 | 6 | 3 | 4 | 1.1436 | 84.680 | 6 | 2 | 2 | 8 | 0.9422 | 109.679 |
| 0 | 4 | 2 | 4 | 1.7155 | 53.362 | 2 | 6 | 1 | 8 | 1.1434 | 84.706 | 3 | 7 | 1 | 8 | 0.9387 | 110.292 |
| 0 | 0 | 5 | 2 | 1.7000 | 53.886 | 3 | 1 | 6 | 8 | 1.1425 | 84.781 | 0 | 8 | 0 | 2 | 0.9375 | 110.497 |
| 1 | 1 | 5 | 8 | 1.5981 | 57.634 | 5 | 1 | 2 | 8 | 1.1414 | 84.886 | 0 | 6 | 6 | 4 | 0.9373 | 110.533 |
| 3 | 1 | 3 | 8 | 1.5965 | 57.696 | 0 | 4 | 6 | 4 | 1.1303 | 85.918 | 5 | 5 | 0 | 4 | 0.9370 | 110.578 |
| 2 | 4 | 0 | 4 | 1.5900 | 57.953 | 4 | 4 | 2 | 8 | 1.1292 | 86.023 | 4 | 6 | 2 | 8 | 0.9367 | 110.644 |
| 2 | 2 | 4 | 8 | 1.5739 | 58.602 | 2 | 0 | 7 | 4 | 1.1256 | 86.368 | 1 | 5 | 7 | 8 | 0.9323 | 111.418 |
| 0 | 4 | 3 | 4 | 1.5636 | 59.027 | 4 | 0 | 5 | 4 | 1.1248 | 86.446 | 0 | 8 | 1 | 4 | 0.9318 | 111.505 |
| 1 | 3 | 4 | 8 | 1.5632 | 59.044 | 2 | 6 | 2 | 8 | 1.1135 | 87.536 | 5 | 5 | 1 | 8 | 0.9314 | 111.586 |
| 2 | 4 | 1 | 8 | 1.5629 | 59.057 | 1 | 5 | 5 | 8 | 1.1055 | 88.337 | 3 | 1 | 8 | 8 | 0.9311 | 111.649 |
| 3 | 3 | 0 | 4 | 1.5617 | 59.105 | 3 | 5 | 3 | 8 | 1.1050 | 88.389 | 1 | 1 | 9 | 8 | 0.9258 | 112.609 |
| 0 | 2 | 5 | 4 | 1.5483 | 59.668 | 5 | 1 | 3 | 8 | 1.0932 | 89.598 | 0 | 4 | 8 | 4 | 0.9244 | 112.874 |
| 3 | 3 | 1 | 8 | 1.5360 | 60.195 | 4 | 4 | 3 | 8 | 1.0825 | 90.731 | 3 | 7 | 2 | 8 | 0.9220 | 113.333 |
| 4 | 0 | 0 | 2 | 1.5000 | 61.797 | 5 | 3 | 0 | 4 | 1.0818 | 90.799 | 0 | 2 | 9 | 4 | 0.9158 | 114.504 |
| 2 | 4 | 2 | 8 | 1.4892 | 62.296 | 2 | 2 | 7 | 8 | 1.0781 | 91.205 | 3 | 5 | 6 | 8 | 0.9157 | 114.541 |
| 2 | 0 | 5 | 4 | 1.4790 | 62.772 | 0 | 6 | 4 | 4 | 1.0774 | 91.275 | 0 | 8 | 2 | 4 | 0.9155 | 114.573 |
| 4 | 0 | 1 | 4 | 1.4772 | 62.860 | 4 | 2 | 5 | 8 | 1.0773 | 91.284 | 4 | 2 | 7 | 8 | 0.9153 | 114.619 |
| 3 | 3 | 2 | 8 | 1.4659 | 63.399 | 1 | 3 | 7 | 8 | 1.0746 | 91.583 | 5 | 5 | 2 | 8 | 0.9151 | 114.656 |
| 1 | 5 | 0 | 4 | 1.4552 | 63.920 | 5 | 3 | 1 | 8 | 1.0732 | 91.740 | 6 | 2 | 3 | 8 | 0.9145 | 114.763 |
| 1 | 5 | 1 | 8 | 1.4343 | 64.963 | 2 | 6 | 3 | 8 | 1.0686 | 92.243 | 5 | 3 | 5 | 8 | 0.9127 | 115.122 |
| 3 | 1 | 4 | 8 | 1.4297 | 65.200 | 0 | 0 | 8 | 2 | 1.0625 | 92.933 | 4 | 6 | 3 | 8 | 0.9095 | 115.766 |
| 0 | 0 | 6 | 2 | 1.4167 | 65.875 | 2 | 4 | 6 | 8 | 1.0577 | 93.478 | 5 | 1 | 6 | 8 | 0.9089 | 115.877 |
| 4 | 0 | 2 | 4 | 1.4145 | 65.990 | 1 | 7 | 0 | 4 | 1.0547 | 93.823 | 6 | 0 | 4 | 4 | 0.9048 | 116.709 |
| 0 | 4 | 4 | 4 | 1.4059 | 66.442 | 3 | 3 | 6 | 8 | 1.0493 | 94.463 | 4 | 4 | 6 | 8 | 0.9027 | 117.144 |
| 4 | 2 | 0 | 4 | 1.3927 | 67.157 | 5 | 3 | 2 | 8 | 1.0484 | 94.568 | 2 | 0 | 9 | 4 | 0.9009 | 117.531 |
| 2 | 4 | 3 | 8 | 1.3866 | 67.493 | 1 | 7 | 1 | 8 | 1.0467 | 94.767 | 1 | 7 | 5 | 8 | 0.8963 | 118.508 |
| 1 | 5 | 2 | 8 | 1.3767 | 68.042 | 3 | 5 | 4 | 8 | 1.0449 | 94.983 | 3 | 7 | 3 | 8 | 0.8960 | 118.568 |
| 2 | 2 | 5 | 8 | 1.3759 | 68.090 | 1 | 1 | 8 | 8 | 1.0362 | 96.040 | 2 | 8 | 0 | 4 | 0.8948 | 118.817 |
| 4 | 2 | 1 | 8 | 1.3744 | 68.174 | 5 | 1 | 4 | 8 | 1.0349 | 96.198 | 2 | 6 | 6 | 8 | 0.8946 | 118.855 |
| 1 | 3 | 5 | 8 | 1.3687 | 68.496 | 4 | 0 | 6 | 4 | 1.0299 | 96.816 | 0 | 8 | 3 | 4 | 0.8900 | 119.866 |
| 3 | 3 | 3 | 8 | 1.3677 | 68.552 | 3 | 1 | 7 | 8 | 1.0282 | 97.040 | 2 | 8 | 1 | 8 | 0.8899 | 119.896 |
| 1 | 1 | 6 | 8 | 1.3560 | 69.227 | 4 | 4 | 4 | 8 | 1.0258 | 97.339 | 5 | 5 | 3 | 8 | 0.8897 | 119.953 |
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| © Copyright 1998-2006. Birkbeck College, University of London. | Author(s): Jeremy Karl Cockcroft |