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|
#
# Unique observed reflections after correcting
# for dispersion and merging Friedel opposites
#
data_sl97
_shelx_title ' BaIn2 CCD-Daten; T=243 K, nur 1. Run; mit MulAbs korrigiert'
_shelx_refln_list_code 3
_shelx_F_calc_maximum 482.64
_exptl_crystal_F_000 616.00
_reflns_d_resolution_high 0.7420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'x, y+1/2, -z'
'x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1, -z+1/2'
'x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'-x, y, z'
'-x, -y-1/2, z'
'-x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
_cell_length_a 5.2204
_cell_length_b 8.5037
_cell_length_c 8.5200
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_sigma
_refln_A_calc
_refln_B_calc
2 0 0 511.9646 17.6518 482.2602 0.0000
4 0 0 332.4253 11.2285 335.4832 0.0000
6 0 0 212.3574 7.1311 229.6506 0.0000
0 2 0 32.1270 1.3572 30.9167 0.0000
2 2 0 26.8538 1.3588 25.6394 0.0000
4 2 0 17.6525 3.5746 15.8817 0.0000
6 2 0 14.5360 2.2935 10.3111 0.0000
0 4 0 127.7799 3.4800 122.7461 0.0000
2 4 0 105.2844 2.4549 108.3214 0.0000
4 4 0 83.9994 1.8363 83.0379 0.0000
6 4 0 58.5220 2.8782 58.8898 0.0000
0 6 0 320.2822 7.7805 -313.9716 0.0000
2 6 0 283.4083 4.4822 -285.4538 0.0000
4 6 0 225.6050 4.2774 -225.4882 0.0000
0 8 0 62.4753 2.3840 -59.3450 0.0000
2 8 0 55.7639 1.6656 -54.8141 0.0000
4 8 0 43.6793 1.7271 -45.8009 0.0000
0 10 0 143.4404 3.8697 -138.2729 0.0000
2 10 0 133.6742 2.6290 -130.1002 0.0000
1 0 1 11.3039 9.2126 -2.5489 0.0000
3 0 1 6.0704 5.8729 -2.4592 0.0000
5 0 1 8.9158 5.2862 -4.2343 0.0000
0 1 1 61.9472 2.2770 -64.3742 0.0000
2 1 1 56.9692 1.0560 -52.8670 0.0000
4 1 1 38.5625 1.8841 -36.3585 0.0000
6 1 1 24.3292 1.1903 -24.6810 0.0000
1 2 1 272.9880 4.4327 285.9802 0.0000
3 2 1 225.3624 3.1401 216.3319 0.0000
5 2 1 153.5119 2.3015 152.5080 0.0000
0 3 1 305.6275 5.3658 -303.6602 0.0000
2 3 1 258.6173 3.5093 -261.9894 0.0000
4 3 1 199.7669 2.5473 -191.4358 0.0000
6 3 1 134.8586 3.3240 -134.5432 0.0000
1 4 1 160.8014 2.2466 -165.6042 0.0000
3 4 1 131.9657 1.6429 -133.4617 0.0000
5 4 1 100.1738 2.3966 -97.9107 0.0000
0 5 1 129.3779 2.4206 -132.5549 0.0000
2 5 1 114.3081 1.4673 -118.2494 0.0000
4 5 1 89.8320 1.4110 -90.1482 0.0000
6 5 1 64.9077 2.8104 -66.2173 0.0000
1 6 1 25.2740 1.4779 24.8999 0.0000
3 6 1 22.4596 1.1701 22.1834 0.0000
5 6 1 19.0267 2.7284 16.6956 0.0000
0 7 1 58.1065 1.5774 -59.7459 0.0000
2 7 1 54.7874 1.1217 -55.0513 0.0000
4 7 1 44.7171 2.7812 -44.5036 0.0000
1 8 1 183.8085 2.2507 -180.5019 0.0000
3 8 1 154.2346 2.0354 -156.9199 0.0000
5 8 1 126.3296 3.7558 -123.6611 0.0000
0 9 1 110.3878 2.2643 108.8078 0.0000
2 9 1 103.4445 1.6608 101.8752 0.0000
4 9 1 86.2697 2.8866 85.5007 0.0000
1 10 1 48.5315 1.2548 47.4526 0.0000
3 10 1 42.3115 2.4561 41.6860 0.0000
0 11 1 82.4497 2.9792 74.7897 0.0000
0 0 2 11.2963 1.2804 8.2602 0.0000
2 0 2 11.1742 3.1652 7.0629 0.0000
4 0 2 10.2958 2.0356 6.8190 0.0000
6 0 2 8.8383 4.8161 5.2318 0.0000
1 1 2 226.0698 11.8286 -224.5297 0.0000
3 1 2 176.4017 3.6624 -169.6876 0.0000
5 1 2 118.4983 2.7510 -119.2031 0.0000
0 2 2 233.1755 6.5015 -236.9396 0.0000
2 2 2 209.2853 2.6678 -202.8563 0.0000
4 2 2 152.2655 2.2019 -148.3339 0.0000
6 2 2 105.0137 4.8322 -103.8539 0.0000
1 3 2 143.3394 1.6847 -149.2074 0.0000
3 3 2 116.8571 2.2034 -116.2020 0.0000
5 3 2 83.9308 2.1666 -81.9251 0.0000
0 4 2 134.8654 2.4325 138.7734 0.0000
2 4 2 121.3575 1.4998 123.4895 0.0000
4 4 2 95.6055 1.9822 94.9198 0.0000
6 4 2 67.8564 2.1569 67.8824 0.0000
1 5 2 246.4416 2.8368 -252.2583 0.0000
3 5 2 203.2872 2.4126 -208.3795 0.0000
5 5 2 155.0239 2.9273 -155.8490 0.0000
0 6 2 23.7157 3.0165 -24.2532 0.0000
2 6 2 24.7317 1.0706 -22.7906 0.0000
4 6 2 19.1502 2.4968 -18.7444 0.0000
1 7 2 41.7378 2.1387 38.9204 0.0000
3 7 2 33.6461 1.6087 33.6840 0.0000
5 7 2 26.7987 3.0684 25.7580 0.0000
0 8 2 150.3120 3.1485 149.6256 0.0000
2 8 2 136.8641 2.0948 139.2209 0.0000
4 8 2 114.0059 1.9785 114.8693 0.0000
1 9 2 31.7627 1.1513 31.0865 0.0000
3 9 2 27.3318 1.5775 27.8858 0.0000
0 10 2 41.0593 2.9544 -40.8850 0.0000
2 10 2 38.2446 1.4736 -38.3007 0.0000
1 11 2 148.3462 4.1194 139.6656 0.0000
1 0 3 397.1320 10.2034 -393.5072 0.0000
3 0 3 313.5637 6.4125 -304.0351 0.0000
5 0 3 222.8682 6.1361 -215.4403 0.0000
0 1 3 124.5026 2.6094 123.8602 0.0000
2 1 3 112.4017 1.5104 106.9912 0.0000
4 1 3 83.8995 2.9217 79.7931 0.0000
6 1 3 56.8290 1.8242 56.1410 0.0000
1 2 3 86.5494 1.2872 -87.6548 0.0000
3 2 3 70.5976 1.1707 -67.8971 0.0000
5 2 3 48.7021 3.4071 -47.4169 0.0000
0 3 3 149.1935 2.4982 -150.9818 0.0000
2 3 3 129.8248 1.6025 -133.6514 0.0000
4 3 3 102.7715 2.3784 -101.9660 0.0000
6 3 3 75.4797 2.5846 -72.7340 0.0000
1 4 3 48.4370 0.9138 -49.1707 0.0000
3 4 3 39.8141 1.9004 -41.1138 0.0000
5 4 3 30.3440 1.3686 -30.8421 0.0000
0 5 3 79.4227 1.7114 82.9024 0.0000
2 5 3 72.7589 1.5948 75.7223 0.0000
4 5 3 60.0177 1.4215 60.2563 0.0000
1 6 3 222.4367 2.7051 228.6433 0.0000
3 6 3 190.5231 4.1724 194.1887 0.0000
5 6 3 148.9460 3.5777 149.5858 0.0000
0 7 3 84.5206 1.8842 -87.5714 0.0000
2 7 3 76.7116 1.5037 -81.2055 0.0000
4 7 3 64.5730 1.7853 -66.1890 0.0000
1 8 3 89.6752 1.6492 90.1976 0.0000
3 8 3 77.0249 1.6109 79.2109 0.0000
0 9 3 80.1712 2.0592 78.2540 0.0000
2 9 3 70.1396 2.2865 73.3428 0.0000
1 10 3 97.1051 1.8656 95.5190 0.0000
0 0 4 122.8131 4.6453 -119.6725 0.0000
2 0 4 108.7226 6.4257 -104.8389 0.0000
4 0 4 79.5779 2.5589 -77.2907 0.0000
6 0 4 55.4680 2.5676 -55.2990 0.0000
1 1 4 55.3634 1.1049 -54.5820 0.0000
3 1 4 45.2847 1.3677 -45.0005 0.0000
5 1 4 32.0766 1.5520 -33.8743 0.0000
0 2 4 151.3469 3.2816 -152.1544 0.0000
2 2 4 135.7900 3.1066 -134.9201 0.0000
4 2 4 102.7943 2.3121 -102.4162 0.0000
6 2 4 75.0875 2.1691 -73.6249 0.0000
1 3 4 300.7658 4.0388 303.2858 0.0000
3 3 4 245.1633 8.6351 248.6119 0.0000
5 3 4 185.9811 3.3468 184.4773 0.0000
0 4 4 60.0594 2.2151 60.4488 0.0000
2 4 4 52.9229 1.9953 54.8206 0.0000
4 4 4 42.7981 1.5131 43.1339 0.0000
1 5 4 23.7941 2.5436 21.5360 0.0000
3 5 4 18.4439 2.9810 16.9839 0.0000
5 5 4 11.8334 3.1236 13.4165 0.0000
0 6 4 59.1263 1.7594 59.9871 0.0000
2 6 4 56.4196 4.3057 54.9896 0.0000
4 6 4 42.1356 1.3768 44.5367 0.0000
1 7 4 107.3681 2.7060 110.6093 0.0000
3 7 4 92.0975 1.7336 96.1632 0.0000
5 7 4 79.6917 4.3313 75.3030 0.0000
0 8 4 118.2928 3.3769 115.4476 0.0000
2 8 4 103.0002 3.6602 107.9984 0.0000
4 8 4 88.1861 2.3767 90.4798 0.0000
1 9 4 141.9544 2.7397 -138.8024 0.0000
3 9 4 118.2288 2.7989 -123.2684 0.0000
0 10 4 6.8144 6.5791 7.3265 0.0000
1 0 5 78.3602 3.0946 74.9051 0.0000
3 0 5 62.2983 2.1953 60.9538 0.0000
5 0 5 46.1920 2.3138 45.0419 0.0000
0 1 5 234.6394 7.5693 224.4288 0.0000
2 1 5 203.6889 4.2670 201.6085 0.0000
4 1 5 159.2185 3.6437 156.3776 0.0000
1 2 5 50.8077 1.5610 50.6470 0.0000
3 2 5 42.0347 1.3778 41.6532 0.0000
5 2 5 30.8141 1.6217 31.1042 0.0000
0 3 5 72.1215 2.8858 70.9981 0.0000
2 3 5 62.5158 1.3459 63.2451 0.0000
4 3 5 47.1079 1.5185 48.2673 0.0000
1 4 5 19.5095 6.2233 -10.6619 0.0000
3 4 5 10.0695 2.4285 -8.9881 0.0000
5 4 5 12.1744 4.2335 -6.8814 0.0000
0 5 5 245.7455 6.7213 252.2365 0.0000
2 5 5 227.7970 7.1194 232.1741 0.0000
4 5 5 184.6854 5.4570 187.6074 0.0000
1 6 5 41.7289 1.9073 -43.6469 0.0000
3 6 5 35.9037 1.4811 -37.7584 0.0000
0 7 5 67.1407 2.8221 -68.8102 0.0000
2 7 5 62.3808 2.1312 -64.1839 0.0000
4 7 5 50.8606 1.5299 -52.7469 0.0000
1 8 5 44.1564 2.7155 -43.9158 0.0000
3 8 5 39.7272 5.6698 -39.0035 0.0000
0 9 5 0.0000 6.4708 0.5362 0.0000
2 9 5 0.0620 5.6000 0.1098 0.0000
2 0 6 151.3285 5.8818 150.7054 0.0000
4 0 6 118.4384 3.5143 118.1070 0.0000
1 1 6 90.6776 2.9593 -89.9746 0.0000
3 1 6 75.7456 1.9790 -76.3995 0.0000
5 1 6 57.7229 1.7797 -57.9247 0.0000
0 2 6 163.7979 8.3637 158.6969 0.0000
2 2 6 148.3132 3.7851 144.6155 0.0000
4 2 6 115.9577 2.3691 114.8080 0.0000
1 3 6 136.1193 3.8793 139.0863 0.0000
3 3 6 119.5659 2.5318 118.6369 0.0000
5 3 6 89.1691 2.0717 91.0307 0.0000
0 4 6 54.1556 2.9504 -52.8941 0.0000
2 4 6 50.3468 1.7464 -48.7895 0.0000
4 4 6 39.9976 2.6292 -39.5343 0.0000
1 5 6 59.4844 2.0684 -60.4932 0.0000
3 5 6 51.9957 3.2005 -52.5140 0.0000
0 6 6 98.3032 3.8402 -95.6569 0.0000
2 6 6 86.6359 4.7587 -89.1308 0.0000
4 6 6 72.7493 3.4619 -74.5021 0.0000
1 7 6 82.7756 2.4620 80.3787 0.0000
3 7 6 69.3800 2.6015 70.6636 0.0000
0 8 6 139.4269 4.4601 -135.9233 0.0000
2 8 6 128.6022 4.7392 -128.1642 0.0000
1 9 6 82.7139 2.4346 -78.4663 0.0000
3 0 7 154.9459 6.1783 150.7723 0.0000
2 1 7 27.9851 3.0907 28.5841 0.0000
4 1 7 20.5787 2.2650 23.1979 0.0000
1 2 7 18.9653 2.9389 22.3166 0.0000
3 2 7 18.4059 3.2193 18.8123 0.0000
5 2 7 12.5424 3.0939 15.2531 0.0000
0 3 7 206.1508 13.1058 -187.6028 0.0000
2 3 7 170.8750 6.6765 -173.5667 0.0000
4 3 7 140.8320 4.2754 -141.7260 0.0000
1 4 7 36.2890 2.6847 35.0799 0.0000
3 4 7 31.2167 3.6205 30.5026 0.0000
0 5 7 18.3865 4.0914 -16.7774 0.0000
2 5 7 12.1705 4.3854 -15.6575 0.0000
4 5 7 13.2689 5.6248 -13.7402 0.0000
1 6 7 125.4051 3.8935 -119.6886 0.0000
3 6 7 105.7133 3.4283 -105.6987 0.0000
0 7 7 76.7090 3.9211 -72.3359 0.0000
2 7 7 69.3538 3.0394 -67.9481 0.0000
1 8 7 34.4550 4.1502 -36.2981 0.0000
4 0 8 80.5770 3.6994 -77.9882 0.0000
3 1 8 96.2892 3.6216 -95.3470 0.0000
2 2 8 38.0188 2.7550 41.1455 0.0000
4 2 8 34.6586 2.8219 33.6376 0.0000
3 3 8 67.9595 3.3535 -69.6979 0.0000
2 4 8 50.5177 2.9662 -53.2778 0.0000
4 4 8 42.1113 2.5996 -44.0818 0.0000
1 5 8 153.5081 8.4626 -143.9695 0.0000
3 5 8 129.4455 4.9730 -127.5420 0.0000
2 6 8 76.6971 3.6450 71.2458 0.0000
1 7 8 19.4498 4.8861 22.3405 0.0000
0 8 8 23.6822 5.3085 -24.1317 0.0000
4 1 9 1.6671 5.9431 5.5905 0.0000
3 4 9 66.3429 3.6083 66.6255 0.0000
2 5 9 10.8339 5.6323 -7.7882 0.0000
|
