#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013106.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013106_Fobs loop_ _publ_author_name 'Daniels, Peter' 'Lichtenberg, Frank' 'van Smaalen, Sander' _publ_section_title ; Perovskite-related LaTiO~3.41~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i15 _journal_page_last i17 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.166 _cell_angle_gamma 90.000 _cell_length_a 7.8580 _cell_length_b 5.5281 _cell_length_c 31.4494 _exptl_crystal_F_000 2124.00 _reflns_d_resolution_high 0.5916 _[local]_cod_data_source_file bc1002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' v1 in P 21/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 1374.14 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 0.0000 5.6882 -9.4676 0.0000 2 0 0 280.5905 1.3333 -274.6327 0.0000 3 0 0 0.0000 7.9628 -0.5765 0.0000 4 0 0 54.4684 7.5498 43.1995 0.0000 5 0 0 30.8614 4.1489 -26.2250 0.0000 6 0 0 26.5634 3.5501 21.5747 0.0000 7 0 0 0.0000 9.9836 -3.8322 0.0000 8 0 0 69.9221 2.0189 70.0469 0.0000 9 0 0 0.0000 8.5810 3.2131 0.0000 10 0 0 64.8641 2.5255 -65.6531 0.0000 11 0 0 28.4297 9.4461 -23.1478 0.0000 12 0 0 75.0780 4.1660 -76.6177 0.0000 1 1 0 28.1385 2.2380 -26.0477 0.0000 2 1 0 171.0854 1.7159 -168.3900 0.0000 3 1 0 37.7611 1.7565 35.1325 0.0000 4 1 0 28.9760 3.1837 26.7778 0.0000 5 1 0 25.0146 2.8226 24.8607 0.0000 6 1 0 75.3984 1.6652 75.3727 0.0000 7 1 0 0.0000 8.4932 -7.1614 0.0000 8 1 0 43.4046 2.6291 -42.6880 0.0000 9 1 0 16.1629 7.6121 -13.9642 0.0000 10 1 0 11.9535 9.6367 6.0090 0.0000 11 1 0 0.0000 12.1630 16.2445 0.0000 12 1 0 71.2361 4.2700 74.4354 0.0000 0 2 0 974.2155 13.7838 959.5132 0.0000 1 2 0 40.9189 1.5818 -39.0331 0.0000 2 2 0 495.2051 1.8033 -480.9893 0.0000 3 2 0 71.8684 2.0324 71.9942 0.0000 4 2 0 145.6936 2.3361 150.0829 0.0000 5 2 0 12.7323 5.9023 5.3309 0.0000 6 2 0 0.0000 7.7786 -5.3461 0.0000 7 2 0 40.9446 2.6136 -42.2522 0.0000 8 2 0 0.0000 8.6777 0.0748 0.0000 9 2 0 13.9138 8.3852 13.2083 0.0000 10 2 0 22.2692 5.9583 -20.5976 0.0000 11 2 0 17.9382 11.3173 16.3684 0.0000 12 2 0 51.4710 5.5553 -52.0321 0.0000 1 3 0 86.4777 3.7586 -90.3862 0.0000 2 3 0 315.3205 4.7277 -311.3072 0.0000 3 3 0 21.9826 3.2862 -17.8278 0.0000 4 3 0 82.0814 1.8614 80.0039 0.0000 5 3 0 31.2300 3.1302 28.7276 0.0000 6 3 0 166.7156 2.5010 169.0479 0.0000 7 3 0 0.0000 9.3710 -0.6999 0.0000 8 3 0 108.7225 2.0079 -107.7048 0.0000 9 3 0 39.6382 4.9189 -36.9924 0.0000 10 3 0 44.9017 3.6855 -44.6440 0.0000 11 3 0 20.7261 14.5364 22.3886 0.0000 12 3 0 93.7151 3.9634 96.8823 0.0000 0 4 0 637.0121 7.9325 637.5210 0.0000 1 4 0 63.3029 1.6404 -64.6409 0.0000 2 4 0 170.2195 2.2987 -170.7748 0.0000 3 4 0 98.7662 1.5916 97.6511 0.0000 4 4 0 302.8157 2.7495 302.3295 0.0000 5 4 0 5.3341 8.6932 0.2319 0.0000 6 4 0 93.5201 2.2135 -94.9295 0.0000 7 4 0 94.4729 2.2249 -93.8427 0.0000 8 4 0 61.3264 2.9647 -61.0009 0.0000 9 4 0 29.7006 6.0969 24.8924 0.0000 10 4 0 84.5020 4.5156 85.4376 0.0000 11 4 0 47.3418 5.6209 48.4869 0.0000 1 5 0 31.8492 3.0823 32.2349 0.0000 2 5 0 217.8006 3.7914 -211.7069 0.0000 3 5 0 44.3324 2.5042 40.7060 0.0000 4 5 0 54.4198 3.2924 47.1140 0.0000 5 5 0 43.2097 3.0499 -40.2153 0.0000 6 5 0 119.0265 2.5579 120.9632 0.0000 7 5 0 19.2213 10.1429 10.5333 0.0000 8 5 0 36.8738 4.6024 -30.9226 0.0000 9 5 0 0.0000 13.3450 23.2490 0.0000 10 5 0 50.7565 16.0567 4.1681 0.0000 0 6 0 275.4095 4.2123 278.4230 0.0000 1 6 0 53.0658 2.5013 -51.1478 0.0000 2 6 0 137.3432 1.9752 -137.4280 0.0000 3 6 0 73.4831 2.2951 72.6367 0.0000 4 6 0 293.6810 3.2655 287.9024 0.0000 5 6 0 15.8373 8.4139 11.2460 0.0000 6 6 0 127.3932 2.9210 -129.2060 0.0000 7 6 0 70.1706 17.7296 -62.7440 0.0000 8 6 0 80.0302 4.9370 -83.9950 0.0000 9 6 0 0.0000 14.1565 12.9687 0.0000 1 7 0 94.4288 2.3635 97.1693 0.0000 2 7 0 76.7866 3.0220 -71.0648 0.0000 3 7 0 42.5259 3.5633 42.3388 0.0000 4 7 0 25.2688 11.0735 -14.4467 0.0000 5 7 0 116.2554 4.3355 -116.3354 0.0000 6 7 0 29.6499 7.8365 11.5967 0.0000 7 7 0 9.9939 12.8869 6.1052 0.0000 8 7 0 44.2360 6.6481 41.1307 0.0000 0 8 0 152.5218 4.5774 146.1871 0.0000 1 8 0 15.8270 12.2726 14.5382 0.0000 2 8 0 107.0988 7.7138 -108.1455 0.0000 3 8 0 22.0739 10.1613 -9.8710 0.0000 4 8 0 248.2484 4.9594 248.2729 0.0000 5 8 0 19.6260 12.6487 -14.7911 0.0000 6 8 0 54.4599 10.6481 -45.6314 0.0000 1 9 0 81.0881 4.2286 78.2586 0.0000 2 9 0 9.1004 12.8620 10.2690 0.0000 -12 1 1 214.0239 4.4027 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97.4323 2.3089 99.5151 0.0000 -9 2 1 0.0000 8.9582 7.6605 0.0000 -8 2 1 104.6406 1.8532 -104.6361 0.0000 -7 2 1 26.0199 3.6372 -27.0327 0.0000 -6 2 1 52.5998 2.0141 -49.6567 0.0000 -5 2 1 10.0639 7.1573 9.9237 0.0000 -4 2 1 228.5438 2.2138 225.8331 0.0000 -3 2 1 56.5935 1.6619 57.4670 0.0000 -2 2 1 19.0397 3.1743 -1.9109 0.0000 -1 2 1 39.5121 1.6407 -39.1281 0.0000 0 2 1 281.0866 2.9110 -281.6614 0.0000 1 2 1 14.9231 3.8416 -18.1267 0.0000 2 2 1 53.9289 1.4837 52.0766 0.0000 3 2 1 38.2804 2.1016 35.5964 0.0000 4 2 1 131.3548 1.7946 130.0700 0.0000 5 2 1 1.0286 7.3523 5.7791 0.0000 6 2 1 135.5873 2.1254 -137.7788 0.0000 7 2 1 24.8509 3.7646 -21.2965 0.0000 8 2 1 15.2899 7.1394 -21.0002 0.0000 9 2 1 24.5434 5.0994 -21.7169 0.0000 10 2 1 130.7506 4.5467 132.6725 0.0000 11 2 1 37.6509 6.3199 43.6166 0.0000 12 2 1 40.0136 7.1458 -35.8488 0.0000 -12 3 1 124.5500 10.9924 -125.2796 0.0000 -11 3 1 20.9822 9.3972 3.3671 0.0000 -10 3 1 264.8712 3.9679 263.4403 0.0000 -9 3 1 62.7847 2.6100 -62.5290 0.0000 -8 3 1 77.8566 3.8268 -77.9670 0.0000 -7 3 1 9.8906 8.1477 3.3169 0.0000 -6 3 1 65.7950 2.5037 -63.4135 0.0000 -5 3 1 79.5286 1.8842 80.4355 0.0000 -4 3 1 67.9681 2.0705 66.5859 0.0000 -3 3 1 53.9865 1.7461 -53.2718 0.0000 -2 3 1 58.3116 1.5595 -54.5314 0.0000 -1 3 1 59.8352 1.4621 -61.6592 0.0000 0 3 1 85.2747 1.2507 79.8169 0.0000 1 3 1 90.5809 2.3741 96.4552 0.0000 2 3 1 76.5301 1.7775 -76.0367 0.0000 3 3 1 8.4113 6.9634 -1.7275 0.0000 4 3 1 110.0555 2.4996 -112.8879 0.0000 5 3 1 79.0349 1.8636 -79.9070 0.0000 6 3 1 365.5071 2.8030 365.8014 0.0000 7 3 1 23.9209 4.2546 18.2972 0.0000 8 3 1 179.8047 3.4056 -182.0416 0.0000 9 3 1 111.0196 2.1424 112.2120 0.0000 10 3 1 326.5670 6.6046 330.4301 0.0000 11 3 1 47.0849 5.3414 -48.3628 0.0000 12 3 1 56.7808 5.1656 -59.5167 0.0000 -11 4 1 38.4788 6.8126 -33.5072 0.0000 -10 4 1 72.2346 4.2487 71.8547 0.0000 -9 4 1 0.0000 9.7926 6.5113 0.0000 -8 4 1 150.3561 2.4346 -146.7065 0.0000 -7 4 1 21.5691 5.6658 20.0486 0.0000 -6 4 1 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0.0000 -1 5 1 63.8609 3.1809 -71.0829 0.0000 0 5 1 86.0565 1.7903 84.1326 0.0000 1 5 1 100.1133 5.6117 106.3849 0.0000 2 5 1 101.2669 2.1094 95.9764 0.0000 3 5 1 30.0006 3.3143 26.9016 0.0000 4 5 1 162.1909 3.3109 -163.1463 0.0000 5 5 1 92.4298 2.1355 -93.1478 0.0000 6 5 1 207.7591 3.0417 210.3776 0.0000 7 5 1 15.1455 12.9980 -8.3415 0.0000 8 5 1 83.1770 4.5133 -84.8712 0.0000 9 5 1 52.9549 5.5074 56.9073 0.0000 10 5 1 294.6005 10.3274 294.9782 0.0000 -9 6 1 0.0000 16.0596 10.9490 0.0000 -8 6 1 49.3861 5.8759 -41.9576 0.0000 -7 6 1 84.1948 4.2277 85.9867 0.0000 -6 6 1 37.6379 3.9280 30.3177 0.0000 -5 6 1 50.8064 3.0759 -52.0892 0.0000 -4 6 1 126.7789 2.0147 116.0382 0.0000 -3 6 1 44.6471 3.1145 -45.8678 0.0000 -2 6 1 26.2541 4.3299 -3.1899 0.0000 -1 6 1 64.0118 2.3003 64.8353 0.0000 0 6 1 139.5799 1.9569 -129.8873 0.0000 1 6 1 60.7487 3.1021 57.6478 0.0000 2 6 1 46.8108 2.6557 -38.8081 0.0000 3 6 1 102.7497 2.0301 -102.9602 0.0000 4 6 1 64.0861 7.8215 45.1074 0.0000 5 6 1 0.0000 9.8068 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6.5502 59.0904 0.0000 0 8 1 48.4595 15.6048 -13.0524 0.0000 1 8 1 57.5086 4.5818 58.1830 0.0000 2 8 1 64.9453 4.4719 -69.6465 0.0000 3 8 1 113.4239 3.9663 -116.6056 0.0000 4 8 1 50.0231 12.0994 -28.0568 0.0000 5 8 1 19.7295 14.0348 -1.8613 0.0000 6 8 1 43.7605 6.4676 42.1897 0.0000 -2 9 1 147.6939 3.5629 -153.2768 0.0000 -1 9 1 39.2238 6.6374 35.6389 0.0000 0 9 1 27.8866 12.9359 21.6934 0.0000 1 9 1 55.7896 5.3578 -54.5283 0.0000 2 9 1 68.5901 5.4454 66.9024 0.0000 -12 0 2 46.5248 5.2212 42.6376 0.0000 -11 0 2 10.8377 9.6690 -6.8054 0.0000 -10 0 2 25.7221 4.2849 27.2247 0.0000 -9 0 2 0.0000 8.3209 -2.5947 0.0000 -8 0 2 25.8329 3.8065 13.5157 0.0000 -7 0 2 15.1492 6.2502 7.7255 0.0000 -6 0 2 262.3654 2.7620 -259.5649 0.0000 -5 0 2 28.0124 2.4269 -24.9971 0.0000 -4 0 2 1415.0227 6.5909 1372.9548 0.0000 -3 0 2 23.3259 2.5405 22.2904 0.0000 -2 0 2 285.7257 2.7842 -280.2990 0.0000 -1 0 2 25.4011 1.9719 31.0706 0.0000 0 0 2 81.2814 1.7694 82.9125 0.0000 1 0 2 38.8278 1.3620 -45.5909 0.0000 2 0 2 8.7109 6.3915 -14.6909 0.0000 3 0 2 8.9883 5.9825 1.7583 0.0000 4 0 2 88.7850 2.2001 89.2915 0.0000 5 0 2 38.0196 1.9918 38.2287 0.0000 6 0 2 87.5686 2.2687 -87.0237 0.0000 7 0 2 14.3610 8.1375 -12.5455 0.0000 8 0 2 107.7628 1.7702 -106.2935 0.0000 9 0 2 11.4412 9.3928 8.0035 0.0000 10 0 2 193.4174 2.7137 192.9519 0.0000 11 0 2 0.0000 11.7235 20.4221 0.0000 12 0 2 42.4028 12.2419 -41.4049 0.0000 -12 1 2 30.5514 7.5790 31.4582 0.0000 -11 1 2 0.0000 11.7845 1.8176 0.0000 -10 1 2 56.8349 2.7801 -52.2579 0.0000 -9 1 2 18.4011 6.0138 -17.2610 0.0000 -8 1 2 13.8768 8.0185 -14.4776 0.0000 -7 1 2 24.2024 3.5218 -25.0008 0.0000 -6 1 2 133.9514 1.8264 129.1344 0.0000 -5 1 2 44.0283 1.9289 -44.2762 0.0000 -4 1 2 13.5984 6.1971 -0.6633 0.0000 -3 1 2 145.0518 1.8038 -141.8082 0.0000 -2 1 2 170.9074 2.5517 -169.0993 0.0000 -1 1 2 28.5751 2.2494 -26.5525 0.0000 0 1 2 50.2932 1.2385 50.5076 0.0000 1 1 2 44.5499 1.4713 44.0603 0.0000 2 1 2 115.5556 1.5607 114.7980 0.0000 3 1 2 14.6519 3.7680 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