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|
#
# Unique observed reflections after correcting
# for dispersion and merging Friedel opposites
#
data_sl97
_shelx_title 'E CsAs2O3 schwarz'
_shelx_refln_list_code 3
_shelx_F_calc_maximum 255.23
_exptl_crystal_F_000 528.00
_reflns_d_resolution_high 0.7416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, -z-1/2'
'x, x-y, -z-1/2'
'-x+y, y, -z-1/2'
_cell_length_a 7.0872
_cell_length_b 7.0851
_cell_length_c 10.4787
_cell_angle_alpha 89.996
_cell_angle_beta 89.996
_cell_angle_gamma 120.004
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_sigma
_refln_A_calc
_refln_B_calc
0 1 14 5.0481 4.4299 -7.3464 0.0000
0 1 0 36.8870 0.4582 -32.2420 0.0000
-1 2 0 232.8871 0.8699 254.9857 0.0000
0 2 0 48.8365 0.4986 -52.7873 0.0000
-1 3 0 78.5372 0.6153 80.6476 0.0000
0 3 0 135.7567 1.0176 135.5295 0.0000
-2 4 0 174.4279 0.9050 174.6310 0.0000
-1 4 0 32.3648 0.3092 -33.4043 0.0000
0 4 0 40.2679 0.7463 42.5151 0.0000
-2 5 0 21.9728 0.4012 -20.1954 0.0000
-1 5 0 128.4968 0.4785 129.8199 0.0000
0 5 0 43.3101 0.6013 49.3317 0.0000
-3 6 0 158.4123 0.6013 159.0865 0.0000
-2 6 0 4.0124 1.3730 0.7899 0.0000
-1 6 0 18.8620 0.5715 -21.4331 0.0000
0 6 0 45.7853 0.8919 46.3410 0.0000
-3 7 0 2.2592 1.9681 -1.3473 0.0000
-2 7 0 56.5823 0.4803 58.8949 0.0000
-1 7 0 18.5333 0.6662 21.4281 0.0000
0 7 0 4.5851 2.3761 4.8157 0.0000
-4 8 0 34.3587 0.7743 35.3801 0.0000
-3 8 0 2.1161 2.3063 -2.8032 0.0000
-2 8 0 29.4537 0.6661 25.6490 0.0000
-1 8 0 39.7440 0.8621 38.9920 0.0000
0 8 0 14.4092 1.5952 -8.6334 0.0000
-4 9 0 20.5627 1.0691 18.4786 0.0000
-3 9 0 20.8485 1.7007 21.6634 0.0000
-2 9 0 11.4702 2.7153 -8.7442 0.0000
0 1 1 23.7643 0.2713 -21.4041 0.0000
0 2 1 132.4004 0.6424 -135.0627 0.0000
-1 3 1 74.7138 0.3331 67.4118 0.0000
0 3 1 93.8745 0.5234 103.0087 0.0000
-1 4 1 75.7127 0.2673 -75.1539 0.0000
0 4 1 41.1732 0.3755 38.3147 0.0000
-2 5 1 19.1810 0.3100 -17.5852 0.0000
-1 5 1 13.6709 0.3764 -12.1352 0.0000
0 5 1 19.9218 0.5159 -19.1001 0.0000
-2 6 1 16.9159 0.3869 15.6650 0.0000
-1 6 1 45.6551 0.3068 46.4406 0.0000
0 6 1 40.0787 0.5079 -38.1025 0.0000
-3 7 1 0.0000 1.6480 1.5803 0.0000
-2 7 1 2.1451 1.7877 -2.0513 0.0000
-1 7 1 22.9295 0.4413 -22.4777 0.0000
0 7 1 19.4918 0.7424 18.5190 0.0000
-3 8 1 33.6776 0.4667 -31.3861 0.0000
-2 8 1 12.5349 0.6431 10.2986 0.0000
-1 8 1 6.2908 1.0837 10.1865 0.0000
0 8 1 2.8381 2.6509 3.2262 0.0000
-4 9 1 14.6278 1.0792 14.1227 0.0000
-3 9 1 16.6663 1.1286 18.1201 0.0000
-2 9 1 9.7622 1.7436 -9.9142 0.0000
0 0 2 48.8075 0.4459 45.0924 0.0000
0 1 2 68.2113 0.5437 62.5948 0.0000
-1 2 2 191.5958 0.4597 198.2919 0.0000
0 2 2 74.0266 0.4187 80.0352 0.0000
-1 3 2 47.3056 0.1995 -48.6965 0.0000
0 3 2 193.1079 0.8918 198.7970 0.0000
-2 4 2 124.4572 0.4231 121.8231 0.0000
-1 4 2 51.7272 0.2144 57.2885 0.0000
0 4 2 14.6899 0.4326 -17.0639 0.0000
-2 5 2 43.4743 0.2411 42.1782 0.0000
-1 5 2 80.1995 0.3627 80.6767 0.0000
0 5 2 28.7756 0.4242 -27.1626 0.0000
-3 6 2 10.3043 0.6999 13.1842 0.0000
-2 6 2 19.8547 0.3608 18.7049 0.0000
-1 6 2 38.9546 0.3732 39.2096 0.0000
0 6 2 78.6203 0.8688 78.5846 0.0000
-3 7 2 17.8484 0.5491 17.9033 0.0000
-2 7 2 55.4070 0.3652 54.8658 0.0000
-1 7 2 7.7403 0.7347 -5.8987 0.0000
0 7 2 11.9073 1.0869 8.6194 0.0000
-4 8 2 50.0936 0.5610 49.5783 0.0000
-3 8 2 14.1012 0.6726 16.0096 0.0000
-2 8 2 10.3525 0.7378 -12.3317 0.0000
-1 8 2 24.9673 0.5112 25.5327 0.0000
0 8 2 18.6054 2.7672 18.3490 0.0000
-4 9 2 6.1043 1.3258 -7.3862 0.0000
-3 9 2 33.3459 0.7353 31.7523 0.0000
-2 9 2 18.8090 2.2472 17.8914 0.0000
0 1 3 211.5717 1.0731 226.1456 0.0000
0 2 3 62.6271 0.4984 -55.9402 0.0000
-1 3 3 91.6490 0.3445 91.9849 0.0000
0 3 3 88.8440 0.4548 -94.6881 0.0000
-1 4 3 52.6510 0.2250 -48.9049 0.0000
0 4 3 69.1921 0.3890 69.4757 0.0000
-2 5 3 112.9606 0.3643 109.9086 0.0000
-1 5 3 8.1531 0.6215 11.3105 0.0000
0 5 3 56.5868 0.4275 -56.9212 0.0000
-2 6 3 82.7247 0.4792 -81.6823 0.0000
-1 6 3 19.7763 0.4366 16.7075 0.0000
0 6 3 29.6860 0.5355 35.7344 0.0000
-3 7 3 48.1054 0.3647 47.2219 0.0000
-2 7 3 3.3168 1.5196 1.9255 0.0000
-1 7 3 17.8604 0.5528 -18.4457 0.0000
0 7 3 15.0308 0.9029 14.8307 0.0000
-3 8 3 0.0000 1.8547 -2.7224 0.0000
-2 8 3 18.3947 0.7504 19.4638 0.0000
-1 8 3 13.8189 0.7040 -9.6028 0.0000
0 8 3 25.5976 1.5175 -22.6615 0.0000
-4 9 3 8.0717 1.2234 8.3146 0.0000
-3 9 3 20.9640 1.7903 -17.1037 0.0000
0 0 4 191.1885 1.0652 197.7654 0.0000
0 1 4 61.4851 0.6372 63.2078 0.0000
-1 2 4 37.6144 0.2906 35.7678 0.0000
0 2 4 39.9980 0.3302 32.8861 0.0000
-1 3 4 130.0371 0.4502 134.0360 0.0000
0 3 4 18.2715 0.4144 -15.2119 0.0000
-2 4 4 34.5124 0.3304 35.0247 0.0000
-1 4 4 27.0612 0.2809 23.0610 0.0000
0 4 4 80.0942 0.4485 82.7729 0.0000
-2 5 4 22.2825 0.3359 23.5654 0.0000
-1 5 4 32.9847 0.3292 32.3478 0.0000
0 5 4 74.8331 0.6501 75.9943 0.0000
-3 6 4 75.9129 0.5586 74.4648 0.0000
-2 6 4 27.7576 0.3885 30.2298 0.0000
-1 6 4 7.6908 0.7664 7.7323 0.0000
0 6 4 4.9768 1.7003 -6.2909 0.0000
-3 7 4 21.6493 0.4593 20.2958 0.0000
-2 7 4 7.6764 0.7740 9.4841 0.0000
-1 7 4 37.1274 0.4569 36.3873 0.0000
0 7 4 17.0169 0.9048 18.4977 0.0000
-4 8 4 0.2330 2.3608 0.0760 0.0000
-3 8 4 12.0640 0.7113 11.7477 0.0000
-2 8 4 36.4791 0.4972 35.6192 0.0000
-1 8 4 10.2594 1.1018 11.4840 0.0000
-4 9 4 26.4995 0.9755 26.0001 0.0000
-3 9 4 1.5437 3.2838 0.2434 0.0000
0 1 5 39.3101 0.2985 35.9905 0.0000
0 2 5 146.4602 0.6387 -146.1705 0.0000
-1 3 5 97.0447 0.3041 91.5278 0.0000
0 3 5 73.6052 0.4884 81.1575 0.0000
-1 4 5 90.8837 0.3345 -91.2857 0.0000
0 4 5 61.6984 0.4386 58.8094 0.0000
-2 5 5 9.2900 0.5832 10.8036 0.0000
-1 5 5 13.0904 0.5163 -9.8674 0.0000
0 5 5 35.4004 0.5114 -35.8279 0.0000
-2 6 5 4.3676 1.1592 -5.3236 0.0000
-1 6 5 51.9395 0.3900 54.5855 0.0000
0 6 5 35.4140 0.6457 -31.5061 0.0000
-3 7 5 13.4403 0.5776 14.6009 0.0000
-2 7 5 2.3145 1.9303 -1.7003 0.0000
-1 7 5 29.0304 0.4779 -29.5263 0.0000
0 7 5 24.1245 0.9137 24.3267 0.0000
-3 8 5 36.4081 0.4421 -35.0684 0.0000
-2 8 5 17.6294 0.7185 16.6395 0.0000
-1 8 5 2.9727 4.1566 8.5504 0.0000
0 0 6 178.6158 0.7325 -177.4996 0.0000
0 1 6 133.6738 0.6716 132.9109 0.0000
-1 2 6 47.7371 0.3862 -45.0611 0.0000
0 2 6 131.9663 0.4340 136.7196 0.0000
-1 3 6 37.1739 0.2954 35.6298 0.0000
0 3 6 2.8995 1.8021 2.6947 0.0000
-2 4 6 38.2878 0.4836 -36.9350 0.0000
-1 4 6 96.3474 0.4670 99.5167 0.0000
0 4 6 37.8888 0.4780 37.8555 0.0000
-2 5 6 77.7870 0.4486 77.5137 0.0000
-1 5 6 31.4643 0.3753 -30.0149 0.0000
0 5 6 20.4361 0.7307 15.8433 0.0000
-3 6 6 65.7976 0.8611 -63.8471 0.0000
-2 6 6 50.2071 0.3619 47.4129 0.0000
-1 6 6 57.2254 0.4376 60.0419 0.0000
0 6 6 5.7216 1.5958 6.8912 0.0000
-3 7 6 36.7217 0.4267 38.0866 0.0000
-2 7 6 5.0077 1.1529 -6.1899 0.0000
-1 7 6 17.6625 0.6832 15.0579 0.0000
0 7 6 22.1826 0.9673 22.8827 0.0000
-4 8 6 0.0000 2.4592 2.7158 0.0000
-3 8 6 30.0888 0.5281 28.7035 0.0000
-2 8 6 4.3154 3.1817 4.8250 0.0000
0 1 7 65.9637 0.3032 60.9895 0.0000
0 2 7 35.2683 0.3916 37.5769 0.0000
-1 3 7 5.7420 0.8398 -3.3490 0.0000
0 3 7 61.9183 0.6276 -65.5680 0.0000
-1 4 7 17.8922 0.7052 18.1533 0.0000
0 4 7 0.0000 2.2556 2.2645 0.0000
-2 5 7 36.9657 0.3899 36.3222 0.0000
-1 5 7 5.4467 1.1885 8.1071 0.0000
0 5 7 6.7004 1.3462 -7.0325 0.0000
-2 6 7 28.9523 0.4248 -28.5718 0.0000
-1 6 7 16.7488 0.6198 -15.5100 0.0000
0 6 7 24.0243 0.7311 26.2196 0.0000
-3 7 7 9.8538 0.7796 12.1094 0.0000
-2 7 7 0.0000 2.0776 1.4181 0.0000
-1 7 7 3.9267 1.7276 4.8283 0.0000
-3 8 7 15.1756 2.4574 13.1318 0.0000
0 0 8 30.2089 1.1652 30.5084 0.0000
0 1 8 71.8661 0.5077 73.8093 0.0000
-1 2 8 62.9043 0.4059 -58.2700 0.0000
0 2 8 56.3472 0.4468 52.1918 0.0000
-1 3 8 112.5425 0.4037 115.1172 0.0000
0 3 8 78.3577 0.5353 -74.6792 0.0000
-2 4 8 36.0966 0.5688 -34.9572 0.0000
-1 4 8 40.9334 0.4046 38.2514 0.0000
0 4 8 73.2469 0.6135 75.9930 0.0000
-2 5 8 32.8412 0.4373 34.4685 0.0000
-1 5 8 19.8872 0.5799 -20.5320 0.0000
0 5 8 68.7310 0.6112 66.8585 0.0000
-3 6 8 18.4344 0.8495 16.3519 0.0000
-2 6 8 33.6994 0.4871 34.2929 0.0000
-1 6 8 16.5226 0.6386 17.5720 0.0000
0 6 8 27.3174 0.7369 -29.9670 0.0000
-3 7 8 24.9769 0.6268 24.0733 0.0000
-2 7 8 14.7310 0.7760 -16.6002 0.0000
-1 7 8 35.8421 1.1286 33.6205 0.0000
0 1 9 99.3329 0.5028 -96.5993 0.0000
0 2 9 16.5750 0.6806 16.7888 0.0000
-1 3 9 36.2243 0.3897 -38.1811 0.0000
0 3 9 47.3707 0.5772 50.2704 0.0000
-1 4 9 19.3860 0.7123 18.9897 0.0000
0 4 9 30.6823 0.6303 -31.4807 0.0000
-2 5 9 56.5607 0.4742 -55.0299 0.0000
-1 5 9 4.7847 1.3450 -6.3115 0.0000
0 5 9 25.6254 0.7133 27.3673 0.0000
-2 6 9 41.6155 0.5508 42.1734 0.0000
-1 6 9 6.9542 1.0695 -5.7014 0.0000
0 6 9 19.4875 1.3189 -20.6986 0.0000
-3 7 9 24.6807 1.7770 -24.2498 0.0000
-2 7 9 0.0000 4.0706 -1.1223 0.0000
0 0 10 77.3339 1.8000 -68.1500 0.0000
0 1 10 54.1134 0.5657 53.0832 0.0000
-1 2 10 0.0000 2.5521 3.0769 0.0000
0 2 10 56.9925 0.5515 58.8333 0.0000
-1 3 10 0.0000 1.9638 2.7325 0.0000
0 3 10 25.4652 0.6785 24.8651 0.0000
-2 4 10 0.0000 2.3669 -1.0205 0.0000
-1 4 10 43.2768 0.4735 44.5739 0.0000
0 4 10 8.3598 1.3007 9.4385 0.0000
-2 5 10 35.2672 0.5191 34.8204 0.0000
-1 5 10 1.6113 2.1359 -2.9475 0.0000
0 5 10 0.0000 2.5168 -0.1904 0.0000
-3 6 10 27.0977 0.9424 -26.7876 0.0000
-2 6 10 22.4752 0.8346 20.2044 0.0000
-1 6 10 28.5098 0.8450 28.9976 0.0000
0 1 11 34.1461 0.8469 -34.2048 0.0000
0 2 11 83.9503 0.7790 81.5932 0.0000
-1 3 11 60.6327 0.5321 -56.7702 0.0000
0 3 11 34.2959 0.7013 -36.7755 0.0000
-1 4 11 53.7426 0.5062 55.1069 0.0000
0 4 11 41.4255 0.7138 -39.2416 0.0000
-2 5 11 13.5873 1.0035 -15.8011 0.0000
-1 5 11 4.4281 1.7104 4.6832 0.0000
0 5 11 23.0013 3.0595 26.0316 0.0000
0 0 12 99.6358 1.9744 98.4309 0.0000
0 1 12 5.0278 2.6483 -6.5993 0.0000
-1 2 12 41.3392 0.9551 43.7785 0.0000
0 2 12 11.5188 1.5570 -13.2862 0.0000
-1 3 12 24.6425 0.7168 24.3831 0.0000
0 3 12 17.6538 1.5283 20.7604 0.0000
-2 4 12 36.5458 0.9635 36.0976 0.0000
-1 4 12 8.2869 1.3610 -9.6326 0.0000
0 4 12 13.9160 5.3097 13.9190 0.0000
-2 5 12 7.8559 2.7157 -6.0586 0.0000
0 1 13 50.7145 0.8663 -47.2286 0.0000
0 2 13 5.1004 3.5922 7.3732 0.0000
-1 3 13 14.7647 2.4119 -18.4868 0.0000
0 3 13 24.5216 1.9959 25.8095 0.0000
|
