 |
Generation of hkl and
2q
Output from Program DRAGON-WWW |
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Generation of hkl and
2q
Output from Program DRAGON-WWW |
PRIMITIVE 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 |
Space group has no extinction conditions
| 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 | 1 | 5 | 1 | 8 | 1.4343 | 64.963 | 2 | 6 | 2 | 8 | 1.1135 | 87.536 |
| 0 | 1 | 0 | 2 | 7.5000 | 11.790 | 3 | 1 | 4 | 8 | 1.4297 | 65.200 | 2 | 1 | 7 | 8 | 1.1131 | 87.578 |
| 1 | 0 | 0 | 2 | 6.0000 | 14.752 | 2 | 3 | 4 | 8 | 1.4248 | 65.450 | 4 | 1 | 5 | 8 | 1.1123 | 87.657 |
| 0 | 1 | 1 | 4 | 5.6238 | 15.745 | 0 | 0 | 6 | 2 | 1.4167 | 65.875 | 1 | 4 | 6 | 8 | 1.1108 | 87.810 |
| 1 | 0 | 1 | 4 | 4.9018 | 18.082 | 4 | 0 | 2 | 4 | 1.4145 | 65.990 | 1 | 5 | 5 | 8 | 1.1055 | 88.337 |
| 1 | 1 | 0 | 4 | 4.6852 | 18.926 | 0 | 5 | 2 | 4 | 1.4145 | 65.990 | 5 | 0 | 3 | 4 | 1.1050 | 88.389 |
| 0 | 0 | 2 | 2 | 4.2500 | 20.884 | 0 | 4 | 4 | 4 | 1.4059 | 66.442 | 3 | 5 | 3 | 8 | 1.1050 | 88.389 |
| 1 | 1 | 1 | 8 | 4.1032 | 21.640 | 0 | 3 | 5 | 4 | 1.4058 | 66.452 | 3 | 2 | 6 | 8 | 1.1047 | 88.414 |
| 0 | 2 | 0 | 2 | 3.7500 | 23.707 | 4 | 2 | 0 | 4 | 1.3927 | 67.157 | 5 | 2 | 2 | 8 | 1.1037 | 88.519 |
| 0 | 1 | 2 | 4 | 3.6976 | 24.048 | 0 | 1 | 6 | 4 | 1.3921 | 67.193 | 4 | 3 | 4 | 8 | 1.1004 | 88.858 |
| 1 | 0 | 2 | 4 | 3.4681 | 25.665 | 4 | 1 | 2 | 8 | 1.3900 | 67.307 | 5 | 1 | 3 | 8 | 1.0932 | 89.598 |
| 0 | 2 | 1 | 4 | 3.4309 | 25.948 | 2 | 4 | 3 | 8 | 1.3866 | 67.493 | 0 | 3 | 7 | 4 | 1.0923 | 89.694 |
| 1 | 2 | 0 | 4 | 3.1800 | 28.036 | 1 | 0 | 6 | 4 | 1.3788 | 67.929 | 4 | 4 | 3 | 8 | 1.0825 | 90.731 |
| 1 | 1 | 2 | 8 | 3.1478 | 28.328 | 1 | 5 | 2 | 8 | 1.3767 | 68.042 | 5 | 3 | 0 | 4 | 1.0818 | 90.799 |
| 2 | 0 | 0 | 2 | 3.0000 | 29.756 | 2 | 2 | 5 | 8 | 1.3759 | 68.090 | 2 | 2 | 7 | 8 | 1.0781 | 91.205 |
| 1 | 2 | 1 | 8 | 2.9784 | 29.977 | 4 | 2 | 1 | 8 | 1.3744 | 68.174 | 0 | 6 | 4 | 4 | 1.0774 | 91.275 |
| 0 | 0 | 3 | 2 | 2.8333 | 31.550 | 1 | 4 | 4 | 8 | 1.3689 | 68.487 | 4 | 2 | 5 | 8 | 1.0773 | 91.284 |
| 2 | 0 | 1 | 4 | 2.8290 | 31.600 | 1 | 3 | 5 | 8 | 1.3687 | 68.496 | 1 | 3 | 7 | 8 | 1.0746 | 91.583 |
| 0 | 2 | 2 | 4 | 2.8119 | 31.797 | 3 | 4 | 0 | 4 | 1.3679 | 68.543 | 5 | 3 | 1 | 8 | 1.0732 | 91.740 |
| 2 | 1 | 0 | 4 | 2.7854 | 32.108 | 3 | 3 | 3 | 8 | 1.3677 | 68.552 | 0 | 7 | 0 | 2 | 1.0714 | 91.932 |
| 0 | 1 | 3 | 4 | 2.6505 | 33.790 | 3 | 2 | 4 | 8 | 1.3576 | 69.135 | 2 | 6 | 3 | 8 | 1.0686 | 92.243 |
| 2 | 1 | 1 | 8 | 2.6469 | 33.837 | 1 | 1 | 6 | 8 | 1.3560 | 69.227 | 3 | 4 | 5 | 8 | 1.0657 | 92.569 |
| 1 | 0 | 3 | 4 | 2.5620 | 34.993 | 3 | 4 | 1 | 8 | 1.3505 | 69.551 | 0 | 7 | 1 | 4 | 1.0630 | 92.874 |
| 1 | 2 | 2 | 8 | 2.5462 | 35.219 | 2 | 5 | 0 | 4 | 1.3416 | 70.078 | 0 | 0 | 8 | 2 | 1.0625 | 92.933 |
| 0 | 3 | 0 | 2 | 2.5000 | 35.891 | 4 | 0 | 3 | 4 | 1.3257 | 71.048 | 4 | 5 | 0 | 4 | 1.0607 | 93.142 |
| 2 | 0 | 2 | 4 | 2.4509 | 36.635 | 0 | 5 | 3 | 4 | 1.3257 | 71.048 | 1 | 6 | 4 | 8 | 1.0605 | 93.165 |
| 1 | 1 | 3 | 8 | 2.4245 | 37.049 | 0 | 2 | 6 | 4 | 1.3253 | 71.075 | 3 | 6 | 0 | 4 | 1.0600 | 93.218 |
| 0 | 3 | 1 | 4 | 2.3984 | 37.466 | 2 | 5 | 1 | 8 | 1.3252 | 71.076 | 5 | 2 | 3 | 8 | 1.0599 | 93.226 |
| 2 | 2 | 0 | 4 | 2.3426 | 38.394 | 4 | 2 | 2 | 8 | 1.3235 | 71.185 | 2 | 4 | 6 | 8 | 1.0577 | 93.478 |
| 2 | 1 | 2 | 8 | 2.3297 | 38.615 | 4 | 1 | 3 | 8 | 1.3054 | 72.321 | 1 | 7 | 0 | 4 | 1.0547 | 93.823 |
| 1 | 3 | 0 | 4 | 2.3077 | 38.998 | 3 | 4 | 2 | 8 | 1.3021 | 72.537 | 2 | 5 | 5 | 8 | 1.0532 | 94.006 |
| 0 | 2 | 3 | 4 | 2.2606 | 39.844 | 3 | 0 | 5 | 4 | 1.2953 | 72.979 | 4 | 5 | 1 | 8 | 1.0525 | 94.085 |
| 2 | 2 | 1 | 8 | 2.2584 | 39.884 | 1 | 5 | 3 | 8 | 1.2945 | 73.034 | 0 | 1 | 8 | 4 | 1.0520 | 94.144 |
| 1 | 3 | 1 | 8 | 2.2271 | 40.470 | 1 | 2 | 6 | 8 | 1.2941 | 73.060 | 3 | 6 | 1 | 8 | 1.0519 | 94.161 |
| 0 | 3 | 2 | 4 | 2.1548 | 41.889 | 4 | 3 | 0 | 4 | 1.2862 | 73.577 | 3 | 3 | 6 | 8 | 1.0493 | 94.463 |
| 0 | 0 | 4 | 2 | 2.1250 | 42.506 | 2 | 0 | 6 | 4 | 1.2810 | 73.926 | 5 | 3 | 2 | 8 | 1.0484 | 94.568 |
| 1 | 2 | 3 | 8 | 2.1155 | 42.707 | 2 | 5 | 2 | 8 | 1.2794 | 74.035 | 1 | 7 | 1 | 8 | 1.0467 | 94.767 |
| 2 | 0 | 3 | 4 | 2.0599 | 43.918 | 3 | 1 | 5 | 8 | 1.2764 | 74.239 | 1 | 0 | 8 | 4 | 1.0462 | 94.826 |
| 2 | 2 | 2 | 8 | 2.0516 | 44.105 | 2 | 4 | 4 | 8 | 1.2731 | 74.465 | 5 | 0 | 4 | 4 | 1.0449 | 94.983 |
| 0 | 1 | 4 | 4 | 2.0445 | 44.265 | 2 | 3 | 5 | 8 | 1.2729 | 74.474 | 3 | 5 | 4 | 8 | 1.0449 | 94.983 |
| 1 | 3 | 2 | 8 | 2.0280 | 44.645 | 4 | 3 | 1 | 8 | 1.2718 | 74.556 | 0 | 7 | 2 | 4 | 1.0389 | 95.705 |
| 1 | 0 | 4 | 4 | 2.0031 | 45.231 | 2 | 1 | 6 | 8 | 1.2627 | 75.181 | 3 | 0 | 7 | 4 | 1.0380 | 95.823 |
| 3 | 0 | 0 | 2 | 2.0000 | 45.305 | 0 | 4 | 5 | 4 | 1.2594 | 75.413 | 1 | 1 | 8 | 8 | 1.0362 | 96.040 |
| 2 | 1 | 3 | 8 | 1.9863 | 45.635 | 3 | 3 | 4 | 8 | 1.2584 | 75.482 | 5 | 1 | 4 | 8 | 1.0349 | 96.198 |
| 3 | 0 | 1 | 4 | 1.9468 | 46.614 | 0 | 6 | 0 | 2 | 1.2500 | 76.082 | 4 | 0 | 6 | 4 | 1.0299 | 96.816 |
| 1 | 1 | 4 | 8 | 1.9353 | 46.910 | 4 | 2 | 3 | 8 | 1.2499 | 76.090 | 0 | 5 | 6 | 4 | 1.0299 | 96.816 |
| 3 | 1 | 0 | 4 | 1.9325 | 46.981 | 0 | 6 | 1 | 4 | 1.2367 | 77.049 | 4 | 5 | 2 | 8 | 1.0291 | 96.921 |
| 2 | 3 | 0 | 4 | 1.9206 | 47.290 | 1 | 4 | 5 | 8 | 1.2326 | 77.356 | 3 | 6 | 2 | 8 | 1.0285 | 96.998 |
| 3 | 1 | 1 | 8 | 1.8844 | 48.255 | 0 | 3 | 6 | 4 | 1.2325 | 77.358 | 3 | 1 | 7 | 8 | 1.0282 | 97.040 |
| 0 | 4 | 0 | 2 | 1.8750 | 48.512 | 3 | 4 | 3 | 8 | 1.2318 | 77.410 | 2 | 3 | 7 | 8 | 1.0264 | 97.268 |
| 0 | 3 | 3 | 4 | 1.8746 | 48.523 | 4 | 3 | 2 | 8 | 1.2311 | 77.465 | 4 | 4 | 4 | 8 | 1.0258 | 97.339 |
| 2 | 3 | 1 | 8 | 1.8733 | 48.558 | 4 | 0 | 4 | 4 | 1.2255 | 77.889 | 4 | 3 | 5 | 8 | 1.0257 | 97.347 |
| 0 | 2 | 4 | 4 | 1.8488 | 49.245 | 0 | 5 | 4 | 4 | 1.2255 | 77.889 | 1 | 7 | 2 | 8 | 1.0237 | 97.607 |
| 0 | 4 | 1 | 4 | 1.8310 | 49.757 | 3 | 2 | 5 | 8 | 1.2243 | 77.975 | 0 | 2 | 8 | 4 | 1.0223 | 97.790 |
| 3 | 0 | 2 | 4 | 1.8096 | 50.384 | 1 | 6 | 0 | 4 | 1.2237 | 78.020 | 4 | 1 | 6 | 8 | 1.0204 | 98.035 |
| 2 | 2 | 3 | 8 | 1.8054 | 50.510 | 0 | 0 | 7 | 2 | 1.2143 | 78.743 | 0 | 4 | 7 | 4 | 1.0192 | 98.183 |
| 1 | 4 | 0 | 4 | 1.7896 | 50.987 | 2 | 5 | 3 | 8 | 1.2126 | 78.877 | 1 | 5 | 6 | 8 | 1.0151 | 98.722 |
| 1 | 3 | 3 | 8 | 1.7893 | 50.998 | 2 | 2 | 6 | 8 | 1.2122 | 78.902 | 2 | 6 | 4 | 8 | 1.0140 | 98.865 |
| 1 | 2 | 4 | 8 | 1.7668 | 51.694 | 1 | 6 | 1 | 8 | 1.2112 | 78.980 | 5 | 4 | 0 | 4 | 1.0107 | 99.300 |
| 3 | 2 | 0 | 4 | 1.7647 | 51.761 | 4 | 1 | 4 | 8 | 1.2094 | 79.123 | 5 | 3 | 3 | 8 | 1.0107 | 99.309 |
| 3 | 1 | 2 | 8 | 1.7592 | 51.936 | 1 | 3 | 6 | 8 | 1.2073 | 79.287 | 2 | 7 | 0 | 4 | 1.0090 | 99.530 |
| 1 | 4 | 1 | 8 | 1.7513 | 52.188 | 1 | 5 | 4 | 8 | 1.2007 | 79.814 | 1 | 2 | 8 | 8 | 1.0077 | 99.701 |
| 2 | 3 | 2 | 8 | 1.7502 | 52.223 | 5 | 0 | 0 | 2 | 1.2000 | 79.867 | 0 | 6 | 5 | 4 | 1.0071 | 99.792 |
| 2 | 0 | 4 | 4 | 1.7341 | 52.745 | 3 | 5 | 0 | 4 | 1.2000 | 79.867 | 5 | 2 | 4 | 8 | 1.0066 | 99.860 |
| 3 | 2 | 1 | 8 | 1.7279 | 52.949 | 0 | 6 | 2 | 4 | 1.1992 | 79.931 | 1 | 4 | 7 | 8 | 1.0048 | 100.096 |
| 0 | 4 | 2 | 4 | 1.7155 | 53.362 | 0 | 1 | 7 | 4 | 1.1987 | 79.973 | 5 | 4 | 1 | 8 | 1.0037 | 100.255 |
| 0 | 0 | 5 | 2 | 1.7000 | 53.886 | 1 | 0 | 7 | 4 | 1.1902 | 80.663 | 0 | 7 | 3 | 4 | 1.0022 | 100.459 |
| 2 | 1 | 4 | 8 | 1.6895 | 54.249 | 5 | 0 | 1 | 4 | 1.1882 | 80.822 | 2 | 7 | 1 | 8 | 1.0020 | 100.486 |
| 0 | 1 | 5 | 4 | 1.6579 | 55.369 | 3 | 5 | 1 | 8 | 1.1882 | 80.822 | 2 | 0 | 8 | 4 | 1.0015 | 100.545 |
| 1 | 4 | 2 | 8 | 1.6494 | 55.681 | 5 | 1 | 0 | 4 | 1.1849 | 81.093 | 3 | 2 | 7 | 8 | 1.0003 | 100.710 |
| 1 | 0 | 5 | 4 | 1.6356 | 56.191 | 1 | 6 | 2 | 8 | 1.1759 | 81.844 | 6 | 0 | 0 | 2 | 1.0000 | 100.758 |
| 3 | 0 | 3 | 4 | 1.6339 | 56.254 | 1 | 1 | 7 | 8 | 1.1754 | 81.886 | 4 | 5 | 3 | 8 | 0.9933 | 101.691 |
| 3 | 2 | 2 | 8 | 1.6298 | 56.410 | 5 | 1 | 1 | 8 | 1.1736 | 82.044 | 1 | 6 | 5 | 8 | 0.9932 | 101.715 |
| 0 | 3 | 4 | 4 | 1.6191 | 56.815 | 4 | 4 | 0 | 4 | 1.1713 | 82.238 | 4 | 2 | 6 | 8 | 0.9932 | 101.716 |
| 1 | 1 | 5 | 8 | 1.5981 | 57.634 | 4 | 3 | 3 | 8 | 1.1712 | 82.247 | 6 | 0 | 1 | 4 | 0.9932 | 101.718 |
| 3 | 1 | 3 | 8 | 1.5965 | 57.696 | 4 | 2 | 4 | 8 | 1.1648 | 82.795 | 3 | 6 | 3 | 8 | 0.9928 | 101.768 |
| 2 | 4 | 0 | 4 | 1.5900 | 57.953 | 2 | 4 | 5 | 8 | 1.1612 | 83.108 | 2 | 1 | 8 | 8 | 0.9927 | 101.777 |
| 2 | 3 | 3 | 8 | 1.5897 | 57.963 | 4 | 4 | 1 | 8 | 1.1603 | 83.187 | 6 | 1 | 0 | 4 | 0.9912 | 101.991 |
| 2 | 2 | 4 | 8 | 1.5739 | 58.602 | 3 | 0 | 6 | 4 | 1.1560 | 83.566 | 1 | 7 | 3 | 8 | 0.9885 | 102.386 |
| 0 | 4 | 3 | 4 | 1.5636 | 59.027 | 0 | 2 | 7 | 4 | 1.1552 | 83.637 | 6 | 1 | 1 | 8 | 0.9846 | 102.955 |
| 1 | 3 | 4 | 8 | 1.5632 | 59.044 | 5 | 0 | 2 | 4 | 1.1548 | 83.671 | 3 | 4 | 6 | 8 | 0.9840 | 103.031 |
| 2 | 4 | 1 | 8 | 1.5629 | 59.057 | 3 | 5 | 2 | 8 | 1.1548 | 83.671 | 5 | 4 | 2 | 8 | 0.9833 | 103.139 |
| 3 | 3 | 0 | 4 | 1.5617 | 59.105 | 2 | 6 | 0 | 4 | 1.1538 | 83.761 | 2 | 7 | 2 | 8 | 0.9817 | 103.371 |
| 0 | 2 | 5 | 4 | 1.5483 | 59.668 | 3 | 4 | 4 | 8 | 1.1502 | 84.088 | 5 | 0 | 5 | 4 | 0.9804 | 103.573 |
| 3 | 3 | 1 | 8 | 1.5360 | 60.195 | 3 | 3 | 5 | 8 | 1.1501 | 84.096 | 3 | 5 | 5 | 8 | 0.9804 | 103.573 |
| 1 | 4 | 3 | 8 | 1.5131 | 61.205 | 0 | 6 | 3 | 4 | 1.1436 | 84.680 | 0 | 3 | 8 | 4 | 0.9779 | 103.947 |
| 4 | 0 | 0 | 2 | 1.5000 | 61.797 | 2 | 6 | 1 | 8 | 1.1434 | 84.706 | 2 | 5 | 6 | 8 | 0.9741 | 104.509 |
| 0 | 5 | 0 | 2 | 1.5000 | 61.797 | 5 | 2 | 0 | 4 | 1.1429 | 84.748 | 6 | 0 | 2 | 4 | 0.9734 | 104.617 |
| 1 | 2 | 5 | 8 | 1.4992 | 61.833 | 3 | 1 | 6 | 8 | 1.1425 | 84.781 | 5 | 1 | 5 | 8 | 0.9721 | 104.820 |
| 3 | 2 | 3 | 8 | 1.4979 | 61.892 | 5 | 1 | 2 | 8 | 1.1414 | 84.886 | 2 | 2 | 8 | 8 | 0.9676 | 105.509 |
| 2 | 4 | 2 | 8 | 1.4892 | 62.296 | 2 | 3 | 6 | 8 | 1.1401 | 85.009 | 6 | 2 | 0 | 4 | 0.9662 | 105.727 |
| 2 | 0 | 5 | 4 | 1.4790 | 62.772 | 2 | 5 | 4 | 8 | 1.1345 | 85.529 | 6 | 1 | 2 | 8 | 0.9653 | 105.870 |
| 4 | 0 | 1 | 4 | 1.4772 | 62.860 | 1 | 2 | 7 | 8 | 1.1344 | 85.535 | 1 | 3 | 8 | 8 | 0.9651 | 105.902 |
| 0 | 5 | 1 | 4 | 1.4772 | 62.860 | 5 | 2 | 1 | 8 | 1.1327 | 85.692 | 2 | 4 | 7 | 8 | 0.9650 | 105.914 |
| 4 | 1 | 0 | 4 | 1.4709 | 63.160 | 0 | 4 | 6 | 4 | 1.1303 | 85.918 | 4 | 4 | 5 | 8 | 0.9645 | 105.995 |
| 3 | 3 | 2 | 8 | 1.4659 | 63.399 | 4 | 4 | 2 | 8 | 1.1292 | 86.023 | 5 | 3 | 4 | 8 | 0.9641 | 106.065 |
| 3 | 0 | 4 | 4 | 1.4564 | 63.861 | 2 | 0 | 7 | 4 | 1.1256 | 86.368 | 4 | 6 | 0 | 4 | 0.9603 | 106.671 |
| 1 | 5 | 0 | 4 | 1.4552 | 63.920 | 4 | 0 | 5 | 4 | 1.1248 | 86.446 | 6 | 2 | 1 | 8 | 0.9601 | 106.707 |
| 2 | 1 | 5 | 8 | 1.4511 | 64.123 | 0 | 5 | 5 | 4 | 1.1248 | 86.446 | 3 | 3 | 7 | 8 | 0.9586 | 106.937 |
| 4 | 1 | 1 | 8 | 1.4493 | 64.210 | 1 | 6 | 3 | 8 | 1.1234 | 86.574 | 0 | 7 | 4 | 4 | 0.9567 | 107.248 |
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| © Copyright 1998-2006. Birkbeck College, University of London. | Author(s): Jeremy Karl Cockcroft |