#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220022.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_2220022_Fobs loop_ _publ_author_name 'Makita, Ryoko' 'Tanaka, Kiyoaki' 'Kubota, Masato' 'Murakami, Youichi' _publ_section_title ; Redetermination of the distorted perovskite Nd~0.53~Sr~0.47~MnO~3~ ; _journal_coeditor_code WM2198 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i77 _journal_volume 64 _journal_year 2008 _space_group_IT_number 74 _symmetry_space_group_name_Hall '-I 2c 2c' _symmetry_space_group_name_H-M 'I b m m' _[local]_cod_data_source_file wm2198Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma -12 0 6 8.76 7.12 0.746 -12 2 6 10.24 8.79 0.625 -11 -1 12 8.40 7.52 0.670 -11 1 4 15.34 14.36 0.513 -11 1 8 11.96 11.10 0.616 -11 3 8 12.26 10.48 0.532 -10 0 10 8.84 9.35 0.840 -10 2 6 11.39 11.21 0.690 -10 2 10 8.40 8.42 0.849 -10 4 10 8.45 7.61 0.784 -10 6 6 7.41 7.08 0.858 -9 3 12 10.56 10.98 0.681 -9 7 4 11.70 11.50 0.672 -8 7 13 4.81 4.47 1.145 -8 8 6 9.47 7.90 0.746 -7 -11 4 8.13 8.00 0.800 -7 0 7 7.04 6.32 0.989 -7 6 9 5.51 4.99 1.343 -7 8 7 4.69 5.40 1.548 -7 9 8 7.30 8.86 0.970 -6 -6 16 35.32 33.97 0.233 -6 0 14 12.90 11.11 0.606 -6 4 14 7.54 8.87 1.035 -6 6 14 9.40 8.87 0.718 -6 9 9 4.82 5.41 1.418 -6 10 6 7.16 7.20 1.017 -5 -11 0 7.84 8.61 0.961 -5 -9 14 35.62 35.06 0.243 -5 -7 14 43.20 41.06 0.290 -5 0 9 6.50 5.05 1.046 -5 1 16 8.33 10.48 0.942 -5 5 12 13.73 14.55 0.653 -5 9 0 18.21 18.44 0.490 -5 11 4 8.85 8.03 0.849 -4 0 0 197.11 199.50 0.516 -4 0 0 195.60 199.52 0.516 -4 0 4 161.78 164.09 0.558 -4 0 4 160.35 164.12 0.546 -4 2 14 14.72 15.37 0.606 -4 4 18 7.61 8.73 0.605 -3 -5 -2 119.46 118.94 0.577 -3 -5 -2 117.62 118.95 0.576 -3 -5 2 118.93 118.94 0.583 -3 -5 2 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7.30 7.91 0.942 4 3 -7 8.67 7.40 0.707 4 3 -5 10.33 10.19 0.556 4 3 -3 10.19 10.09 0.500 4 3 -1 12.00 11.85 0.387 4 4 -12 63.99 63.96 0.313 4 4 -10 26.65 26.12 0.387 4 4 -8 90.97 92.82 0.450 4 4 -6 34.45 34.03 0.293 4 4 -4 131.04 126.92 0.620 4 4 0 139.28 145.23 0.574 4 4 2 35.67 35.74 0.236 4 5 -11 5.32 6.13 1.555 4 5 -9 5.44 4.71 1.413 4 5 -7 7.62 7.45 0.914 4 5 -5 7.30 6.19 0.848 4 5 -3 8.71 8.32 0.660 4 5 -1 6.80 7.83 0.773 4 6 -12 58.05 57.63 0.309 4 6 -8 74.82 73.44 0.352 4 6 -6 33.78 33.73 0.321 4 6 -4 87.86 86.09 0.431 4 6 -2 45.61 45.56 0.256 4 6 0 89.85 90.98 0.406 4 6 10 19.23 19.43 0.462 4 6 16 41.59 42.03 0.242 4 7 -9 6.30 5.77 1.376 4 7 -3 6.16 4.98 1.102 4 8 -8 62.51 61.11 0.303 4 8 -6 17.07 17.07 0.556 4 8 -4 76.16 76.40 0.353 4 8 -2 18.73 18.30 0.472 4 8 0 82.34 83.27 0.404 4 9 -1 5.34 4.30 1.479 4 10 -8 47.10 46.67 0.309 4 10 -6 14.68 13.69 0.606 4 10 -4 51.17 51.27 0.310 4 10 -2 19.35 18.81 0.495 4 10 0 53.13 52.64 0.313 4 11 -1 5.56 4.08 1.334 4 12 -8 36.98 36.28 0.261 4 12 -4 44.04 43.19 0.290 4 12 0 45.01 46.17 0.281 4 14 -2 5.57 5.45 0.931 4 14 0 30.41 29.74 0.242 5 -7 -12 10.90 11.01 0.756 5 -6 -17 5.76 4.71 0.940 5 -5 -18 33.33 34.07 0.224 5 -4 -15 7.17 5.10 0.895 5 -3 -18 36.42 36.42 0.261 5 -1 -18 38.67 38.47 0.261 5 -1 -6 114.28 109.90 0.460 5 0 -11 7.54 7.61 1.027 5 0 -7 11.98 10.60 0.528 5 0 -3 10.31 10.15 0.481 5 1 -14 55.54 56.09 0.309 5 1 -12 20.20 20.37 0.490 5 1 -10 81.94 79.98 0.381 5 1 -8 34.82 34.75 0.302 5 1 -4 46.86 47.72 0.228 5 1 -2 143.13 135.93 0.572 5 2 -13 5.27 5.18 1.602 5 2 -9 8.39 8.28 0.857 5 2 -5 10.96 9.86 0.528 5 2 -1 4.14 5.53 1.112 5 3 -14 53.29 52.79 0.309 5 3 -12 18.86 18.44 0.518 5 3 -10 75.77 74.74 0.352 5 3 -8 30.74 30.47 0.330 5 3 -6 101.97 101.23 0.503 5 3 -4 40.97 41.16 0.246 5 3 -2 124.56 122.93 0.602 5 3 0 44.53 45.30 0.228 5 4 -11 7.24 5.88 1.149 5 4 -7 7.64 7.53 0.914 5 4 -3 6.83 5.95 0.839 5 5 -14 48.62 48.35 0.309 5 5 -10 66.30 65.53 0.323 5 5 -8 24.90 25.15 0.406 5 5 -6 85.30 84.20 0.402 5 5 -4 35.32 35.35 0.303 5 5 -2 98.43 98.05 0.486 5 5 0 38.76 39.56 0.265 5 6 -9 6.62 5.34 1.263 5 6 -5 4.62 5.24 1.526 5 7 -10 54.44 55.24 0.309 5 7 -8 16.75 17.06 0.584 5 7 -6 69.67 70.04 0.352 5 7 -4 22.35 22.65 0.434 5 7 -2 80.06 80.32 0.364 5 7 0 24.95 24.96 0.368 5 9 -10 45.76 44.88 0.309 5 9 -8 10.88 11.70 0.784 5 9 -6 53.43 53.58 0.310 5 9 -4 16.69 16.43 0.537 5 9 -2 59.23 59.04 0.295 5 11 -10 35.37 35.36 0.261 5 11 -6 43.38 42.64 0.299 5 11 -2 45.91 47.20 0.299 5 13 -6 31.64 31.51 0.242 5 13 -2 33.24 33.73 0.280 6 -5 -17 5.03 4.01 1.061 6 -3 -13 4.89 4.81 1.595 6 -2 -6 28.91 28.67 0.312 6 -1 -17 4.33 4.60 1.396 6 0 -16 45.58 44.44 0.290 6 0 -12 63.52 62.35 0.313 6 0 -10 23.78 23.33 0.387 6 0 -8 84.11 82.44 0.393 6 0 -6 39.90 40.72 0.265 6 0 -4 102.40 100.45 0.461 6 0 -2 54.04 55.08 0.257 6 0 0 106.32 107.94 0.430 6 1 -15 6.94 5.81 1.082 6 1 -11 5.79 6.85 1.385 6 1 -9 6.22 8.03 1.074 6 1 -7 7.24 8.46 0.895 6 1 -5 9.38 9.82 0.641 6 1 -3 9.61 10.35 0.584 6 1 -1 10.58 11.12 0.509 6 2 -16 41.30 40.57 0.290 6 2 -14 13.98 13.02 0.625 6 2 -12 59.17 58.77 0.313 6 2 -10 21.41 21.43 0.462 6 2 -8 84.65 84.04 0.393 6 2 -4 112.56 111.94 0.483 6 2 -2 29.40 31.12 0.265 6 2 0 124.74 125.89 0.613 6 3 -11 7.62 7.20 1.093 6 3 -7 7.55 8.79 0.923 6 3 -5 5.19 8.08 1.197 6 3 -3 9.76 9.75 0.613 6 3 -1 10.17 9.42 0.566 6 4 -16 37.37 40.66 0.261 6 4 -12 56.59 55.84 0.309 6 4 -10 17.02 18.51 0.566 6 4 -8 71.50 71.63 0.333 6 4 -6 31.89 32.37 0.331 6 4 -4 85.12 84.57 0.385 6 4 -2 43.38 43.62 0.256 6 4 0 87.11 89.73 0.408 6 5 -13 8.87 6.46 0.746 6 5 -5 6.60 8.26 1.074 6 5 -1 8.18 7.97 0.782 6 5 3 6.08 6.72 1.027 6 6 -12 46.95 47.19 0.309 6 6 -8 63.38 63.96 0.304 6 6 -6 17.86 18.04 0.509 6 6 -4 81.07 80.62 0.374 6 6 0 85.02 88.17 0.406 6 6 2 19.50 19.79 0.424 6 6 10 14.14 13.97 0.560 6 7 -7 7.19 6.42 1.178 6 7 -3 5.75 6.61 1.310 6 8 -8 49.90 50.44 0.309 6 8 -4 56.53 56.21 0.313 6 8 -2 21.88 22.43 0.472 6 8 0 56.78 58.14 0.314 6 8 6 16.39 16.40 0.532 6 8 10 9.66 9.23 0.756 6 8 12 40.27 41.49 0.271 6 10 -8 42.15 41.26 0.290 6 10 -4 50.42 49.59 0.310 6 10 0 51.59 53.18 0.310 6 10 12 32.61 32.20 0.214 6 12 -8 31.70 31.51 0.242 6 12 -4 34.17 33.95 0.289 6 12 -2 8.24 7.86 0.800 6 12 0 35.04 34.56 0.289 7 -7 -14 36.60 37.53 0.252 7 -5 -12 13.44 12.46 0.597 7 -4 -7 7.50 6.30 0.923 7 -1 -8 27.19 27.06 0.359 7 0 -9 5.16 4.03 1.451 7 0 -5 5.27 3.93 1.168 7 0 -3 4.81 5.27 1.159 7 1 -18 35.02 35.14 0.215 7 1 -14 49.16 49.72 0.300 7 1 -12 16.50 16.94 0.550 7 1 -10 68.68 67.94 0.343 7 1 -6 88.57 88.22 0.454 7 1 -4 36.01 36.57 0.284 7 1 -2 106.17 103.51 0.471 7 1 0 40.28 40.47 0.246 7 2 -7 7.14 5.08 0.999 7 2 -5 5.94 6.48 1.084 7 2 -3 5.27 3.85 1.121 7 3 -14 48.15 47.56 0.290 7 3 -12 13.89 15.06 0.606 7 3 -10 64.76 63.65 0.313 7 3 -8 24.15 24.69 0.415 7 3 -6 81.62 80.69 0.355 7 3 -4 33.20 33.96 0.312 7 3 -2 94.20 93.06 0.429 7 3 0 37.81 37.81 0.275 7 5 -14 42.23 42.33 0.290 7 5 -10 56.74 56.82 0.310 7 5 -8 18.18 18.81 0.518 7 5 -6 72.09 71.84 0.344 7 5 -4 24.61 24.72 0.396 7 5 -2 81.56 82.24 0.405 7 5 0 27.74 27.20 0.350 7 6 5 6.09 5.69 1.215 7 7 -10 48.28 48.12 0.309 7 7 -8 14.34 14.46 0.616 7 7 -6 57.08 57.75 0.303 7 7 -4 19.51 20.02 0.500 7 7 -2 63.54 63.92 0.315 7 7 0 22.26 22.35 0.453 7 9 -10 39.73 39.58 0.270 7 9 -6 48.17 48.16 0.309 7 9 -4 10.20 10.80 0.793 7 9 -2 51.96 53.62 0.310 7 9 0 11.59 11.61 0.718 7 11 -6 35.85 36.38 0.270 7 11 -2 38.84 39.03 0.309 7 11 0 10.70 9.15 0.681 8 -8 -2 5.97 8.31 1.287 8 -2 -10 13.83 14.21 0.588 8 0 -16 34.65 34.69 0.271 8 0 -12 48.21 49.09 0.299 8 0 -10 15.72 14.45 0.575 8 0 -8 67.08 67.28 0.334 8 0 -6 18.05 19.74 0.462 8 0 -4 85.75 85.34 0.376 8 0 -2 20.35 22.46 0.387 8 0 0 91.54 93.51 0.404 8 1 -13 5.32 4.47 1.371 8 1 -11 6.49 6.12 1.194 8 1 -7 6.08 7.47 1.206 8 1 -3 5.71 8.61 1.121 8 1 -1 7.71 8.22 0.801 8 2 -16 36.72 35.82 0.252 8 2 -12 49.65 48.94 0.300 8 2 -8 62.44 61.99 0.305 8 2 -6 24.07 24.93 0.387 8 2 -4 70.73 72.27 0.326 8 2 -2 32.53 33.43 0.322 8 2 0 74.00 76.28 0.356 8 3 -13 5.94 5.01 1.212 8 3 -11 5.64 4.77 1.334 8 3 -7 6.38 5.76 1.197 8 3 -5 5.34 7.89 1.347 8 3 -3 6.10 7.04 1.112 8 3 -1 5.59 8.07 1.168 8 4 -16 32.53 31.92 0.242 8 4 -12 44.06 44.36 0.299 8 4 -10 11.76 11.72 0.709 8 4 -8 58.88 59.56 0.304 8 4 -6 16.20 15.55 0.462 8 4 -4 72.93 74.12 0.355 8 4 -2 16.78 17.46 0.490 8 4 0 79.13 80.52 0.366 8 5 -11 6.07 5.66 1.222 8 5 -7 5.36 6.87 1.498 8 5 -5 6.83 5.44 0.886 8 6 -12 41.07 40.55 0.280 8 6 -10 9.84 9.13 0.783 8 6 -8 48.28 49.60 0.309 8 6 -6 15.92 16.06 0.560 8 6 -4 53.92 55.74 0.313 8 6 -2 20.87 21.77 0.462 8 6 0 56.01 57.89 0.296 8 7 9 5.06 5.86 1.343 8 8 -12 34.18 33.38 0.252 8 8 -8 43.01 43.03 0.299 8 8 -4 50.41 51.79 0.301 8 8 0 53.84 55.49 0.301 8 9 -11 5.08 4.07 1.070 8 9 -5 5.06 3.83 1.408 8 10 -8 34.12 33.75 0.270 8 10 -4 37.43 36.63 0.299 8 10 -2 9.66 9.46 0.756 8 10 0 37.38 37.42 0.309 8 12 -4 31.83 31.55 0.224 8 12 0 34.01 33.49 0.243 9 -1 -12 10.84 12.16 0.700 9 0 -13 5.66 4.78 1.184 9 0 -9 6.72 6.89 1.101 9 0 -5 7.83 7.73 0.914 9 1 -14 41.06 41.74 0.261 9 1 -10 54.33 54.66 0.300 9 1 -8 18.42 18.78 0.490 9 1 -6 67.32 67.41 0.344 9 1 -4 25.58 25.09 0.378 9 1 -2 75.18 76.03 0.355 9 1 0 27.68 27.73 0.340 9 2 -9 6.14 5.06 1.231 9 2 -3 6.46 6.90 1.102 9 2 -1 6.76 4.95 0.999 9 3 -14 39.15 39.40 0.252 9 3 -10 51.92 51.85 0.300 9 3 -8 16.80 16.31 0.523 9 3 -6 63.76 64.10 0.305 9 3 -4 20.94 21.26 0.444 9 3 -2 72.07 72.23 0.346 9 3 0 23.56 23.35 0.396 9 4 -5 6.53 7.19 1.197 9 5 -14 36.78 36.29 0.233 9 5 -10 46.62 46.33 0.280 9 5 -8 14.37 13.89 0.597 9 5 -6 54.27 55.42 0.301 9 5 -4 18.03 18.80 0.500 9 5 -2 60.50 61.19 0.287 9 5 0 21.28 20.83 0.444 9 6 -5 7.01 5.60 0.905 9 7 -10 39.28 40.09 0.261 9 7 -8 8.72 9.30 0.830 9 7 -6 48.37 48.66 0.300 9 7 -2 53.58 54.04 0.301 9 7 0 12.25 12.41 0.653 9 8 -5 6.56 5.69 1.091 9 8 -3 7.46 5.55 0.867 9 9 -10 33.45 33.09 0.224 9 9 -6 37.97 38.22 0.280 9 9 -4 9.86 9.44 0.700 9 9 -2 40.43 41.14 0.300 9 9 0 10.83 10.52 0.672 9 11 -2 34.54 34.66 0.252 10 0 -12 40.25 39.94 0.271 10 0 -8 48.04 49.42 0.301 10 0 -6 15.37 15.94 0.556 10 0 -4 55.14 56.26 0.276 10 0 -2 21.33 21.15 0.424 10 0 0 56.53 58.82 0.275 10 1 -15 3.86 3.85 1.210 10 1 -11 4.56 4.72 1.464 10 1 -9 5.05 5.08 1.390 10 2 -12 37.88 38.52 0.280 10 2 -8 49.20 50.28 0.291 10 2 -4 59.99 60.84 0.296 10 2 -2 12.29 12.71 0.641 10 2 0 64.26 65.31 0.305 10 3 -13 4.22 3.28 1.294 10 3 -1 6.45 6.25 1.150 10 4 -12 36.98 36.55 0.261 10 4 -8 43.53 44.60 0.309 10 4 -6 11.21 13.05 0.700 10 4 -4 48.32 50.09 0.310 10 4 -2 16.46 17.27 0.528 10 4 0 50.04 52.03 0.294 10 5 -13 4.49 4.04 1.126 10 5 -9 5.51 5.34 1.194 10 6 -12 31.94 32.04 0.252 10 6 -8 41.00 40.99 0.290 10 6 -4 48.00 48.82 0.291 10 6 0 50.66 52.06 0.291 10 7 -9 4.32 3.36 1.303 10 8 -8 33.36 33.52 0.261 10 8 -4 36.65 36.64 0.290 10 8 -2 10.65 9.53 0.653 10 8 0 37.11 37.61 0.290 10 10 -4 33.47 32.95 0.233 10 10 0 34.62 34.90 0.243 11 0 -11 6.04 5.61 0.959 11 0 -3 4.72 8.02 1.474 11 1 -10 42.43 42.22 0.272 11 1 -6 50.24 50.75 0.282 11 1 -2 55.17 56.09 0.282 11 1 0 15.33 15.69 0.522 11 2 -13 5.52 5.40 0.894 11 2 -9 5.04 7.35 1.278 11 2 -5 4.82 8.38 1.474 11 3 -10 40.13 39.99 0.262 11 3 -6 47.33 47.41 0.291 11 3 -4 13.89 13.60 0.560 11 3 -2 50.91 51.99 0.282 11 3 0 15.15 14.96 0.522 11 4 -3 5.62 7.18 1.250 11 5 -10 36.10 36.47 0.243 11 5 -6 43.92 43.75 0.272 11 5 -2 47.33 48.20 0.291 11 5 4 10.92 9.73 0.644 11 6 -5 6.31 6.67 0.998 11 6 -1 4.69 5.98 1.399 11 7 -6 36.84 36.38 0.262 11 7 -2 39.29 39.22 0.272 11 8 -7 6.39 6.03 0.800 11 8 -3 4.22 6.06 1.312 11 8 -1 4.12 4.44 1.340 11 9 -2 34.83 34.39 0.233 12 0 -12 31.42 31.08 0.215 12 0 -8 39.51 39.25 0.272 12 0 -4 46.41 46.10 0.263 12 0 -2 7.14 7.70 0.951 12 0 0 48.47 48.88 0.281 12 1 -11 4.37 4.83 1.145 12 1 -7 6.33 5.68 0.970 12 2 -10 4.36 5.40 1.201 12 2 -8 36.86 37.00 0.271 12 2 -4 40.80 41.27 0.281 12 2 0 41.53 42.76 0.290 12 4 -8 35.72 35.69 0.243 12 4 -4 42.09 41.74 0.272 12 4 0 44.18 44.17 0.262 12 6 -8 31.77 30.75 0.233 12 6 -4 33.94 33.79 0.252 12 6 0 35.07 34.78 0.261 12 7 -3 4.82 4.26 0.810 12 8 -4 31.73 31.42 0.196 12 8 0 34.30 33.17 0.214 13 0 -9 5.94 6.81 0.810 13 0 -5 8.08 7.45 0.624 13 0 -3 4.74 5.79 1.222 13 1 -6 37.29 36.83 0.233 13 1 2 40.99 40.07 0.262 13 2 -9 6.64 5.10 0.624 13 2 -7 4.18 6.99 1.191 13 2 -5 4.49 5.40 1.070 13 3 -6 37.19 35.51 0.215 13 3 -2 38.99 38.68 0.252 13 4 -5 4.12 7.37 1.219 13 4 -3 5.22 5.30 0.763 13 5 -6 32.70 31.49 0.215 13 5 -2 35.01 33.95 0.205 13 6 -3 4.08 6.51 1.163 13 6 -1 4.28 5.48 1.070 13 7 -2 31.56 30.77 0.187 14 0 -4 32.15 31.35 0.233 14 1 -5 7.32 5.69 0.558 14 2 -4 34.47 32.67 0.196 14 3 -5 5.26 4.95 0.624 14 3 -3 5.02 5.75 0.735 14 3 -1 7.87 6.02 0.521