#------------------------------------------------------------------------------ #$Date: 2016-04-03 07:30:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181326 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/00/2300005.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_2300005_Fobs loop_ _publ_author_name 'Bolotina, Nadezhda B.' 'Zhurova, Elizabeth' 'Pinkerton, A. Alan' _publ_section_title ; Energetic materials: variable-temperature crystal structure of \b-NTO ; _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 280 _journal_page_last 285 _journal_volume 36 _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' _cod_data_source_file do0018150sup3.hkl _cod_data_source_block 150 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 64.72 60.24 29.62 o 2 0 0 6302.65 6159.65 45.12 o 3 0 0 187.38 214.31 9.69 o 4 0 0 4525.54 4648.55 30.45 o 5 0 0 28.68 25.47 6.09 o 6 0 0 170.83 182.16 9.97 o 8 0 0 1401.26 1316.61 24.36 o 10 0 0 473.43 431.30 17.16 o 14 0 0 52.23 66.44 13.29 o 15 0 0 124.78 129.56 16.06 o 3 1 0 213.28 209.25 4.71 o 4 1 0 218.94 222.17 5.32 o 5 1 0 345.22 362.11 6.39 o 6 1 0 87.24 92.65 6.45 o 7 1 0 300.35 295.49 9.00 o 9 1 0 114.50 120.65 8.22 o 0 2 0 347.64 298.92 2.43 o 1 2 0 348.72 352.43 2.68 o 2 2 0 426.76 417.68 7.50 o 3 2 0 447.13 506.05 7.18 o 4 2 0 75.84 84.80 3.93 o 5 2 0 56.87 53.54 5.44 o 7 2 0 727.56 643.11 10.24 o 9 2 0 266.19 238.76 9.79 o 13 2 0 123.91 122.91 10.18 o 1 3 0 116.06 115.96 2.80 o 2 3 0 84.71 93.11 2.39 o 3 3 0 236.39 269.45 5.87 o 4 3 0 96.34 109.64 3.94 o 5 3 0 35.96 38.43 3.62 o 6 3 0 50.96 49.07 3.92 o 7 3 0 221.10 197.64 5.81 o 8 3 0 268.97 259.41 7.51 o 9 3 0 146.61 137.65 5.90 o 12 3 0 229.49 230.21 9.03 o 14 3 0 111.21 113.29 7.85 o 0 4 0 48.42 57.29 3.19 o 1 4 0 78.46 79.03 1.86 o 2 4 0 318.87 330.69 3.20 o 3 4 0 102.29 105.31 3.18 o 4 4 0 497.54 517.99 14.54 o 5 4 0 68.79 62.43 3.77 o 7 4 0 181.54 171.84 5.58 o 8 4 0 28.58 36.54 8.30 o 11 4 0 58.51 55.41 7.63 o 12 4 0 48.53 47.63 6.06 o 13 4 0 29.73 47.62 11.63 o 1 5 0 279.01 290.73 4.97 o 2 5 0 20.65 24.05 2.11 o 3 5 0 460.22 446.54 4.44 o 4 5 0 34.64 32.97 4.39 o 5 5 0 955.32 876.11 21.45 o 7 5 0 56.76 58.80 5.11 o 13 5 0 102.41 127.55 8.77 o 0 6 0 354.56 311.71 13.29 o 2 6 0 98.50 93.90 5.51 o 3 6 0 21.87 21.04 3.88 o 5 6 0 38.62 39.16 4.08 o 1 7 0 59.78 58.16 6.26 o 12 7 0 49.18 59.24 13.84 o 7 9 0 49.70 61.46 12.73 o 0 10 0 73.57 87.11 9.98 o -10 1 1 113.52 108.90 11.35 o -8 1 1 114.16 102.17 7.44 o -5 1 1 45.58 51.53 4.04 o -4 1 1 30.69 32.50 3.40 o -3 1 1 53.77 68.40 2.39 o -2 1 1 577.39 628.68 7.46 o -1 1 1 628.56 633.66 4.97 o 0 1 1 136.01 147.31 2.40 o 1 1 1 439.86 462.40 2.33 o 2 1 1 95.75 122.95 1.95 o 3 1 1 15.36 21.59 4.43 o 4 1 1 60.85 76.30 3.91 o 6 1 1 152.51 154.89 11.90 o 7 1 1 181.95 152.84 7.63 o 8 1 1 35.97 42.63 8.86 o 9 1 1 114.41 102.28 8.02 o 10 1 1 63.07 57.76 7.80 o -13 2 1 183.05 200.31 8.62 o -9 2 1 384.89 349.54 8.50 o -6 2 1 29.71 32.80 3.52 o -5 2 1 1640.36 1631.69 23.26 o -4 2 1 23.06 25.89 2.58 o -3 2 1 569.22 637.89 9.29 o -2 2 1 28.75 30.24 1.55 o -1 2 1 2529.72 2749.10 20.78 o 1 2 1 1041.17 1071.66 13.38 o 2 2 1 329.89 375.57 4.13 o 3 2 1 1056.53 1107.21 11.03 o 4 2 1 103.43 129.78 4.57 o 5 2 1 400.33 400.78 17.90 o 7 2 1 84.58 72.59 5.21 o 9 2 1 48.96 46.74 7.57 o 10 2 1 51.40 55.37 8.78 o -10 3 1 55.91 47.53 4.88 o -9 3 1 43.90 40.87 5.98 o -8 3 1 229.67 191.23 6.00 o -5 3 1 66.54 67.25 3.97 o -4 3 1 302.42 303.77 4.73 o -3 3 1 21.97 24.22 2.29 o -2 3 1 32.30 31.59 1.73 o -1 3 1 413.22 436.25 5.50 o 0 3 1 1271.57 1283.26 6.84 o 1 3 1 384.44 428.10 2.53 o 2 3 1 156.49 168.83 2.85 o 4 3 1 187.48 195.99 13.18 o 8 3 1 70.11 61.97 5.32 o -13 4 1 37.17 44.85 10.52 o -8 4 1 52.28 50.41 4.53 o -7 4 1 73.23 69.27 4.49 o -6 4 1 93.24 91.21 4.49 o -5 4 1 154.83 136.49 4.46 o -4 4 1 28.54 28.23 4.98 o -2 4 1 41.41 39.27 1.81 o 0 4 1 62.37 61.29 3.28 o 1 4 1 203.98 199.02 6.23 o 2 4 1 138.33 133.79 2.74 o 3 4 1 55.04 54.89 2.78 o 4 4 1 363.78 308.00 7.22 o 5 4 1 34.03 38.21 4.40 o 8 4 1 26.55 39.31 8.86 o 12 4 1 77.02 85.85 10.69 o -6 5 1 80.40 79.72 4.31 o -4 5 1 28.74 22.94 3.70 o -2 5 1 138.86 136.38 3.80 o 0 5 1 75.25 75.15 1.73 o 1 5 1 23.19 24.41 4.71 o 2 5 1 79.07 78.71 3.57 o 4 5 1 34.19 39.16 5.59 o 6 5 1 74.51 77.31 4.39 o 8 5 1 68.17 61.01 4.86 o -4 6 1 35.81 34.32 3.42 o -3 6 1 28.37 23.25 4.43 o -2 6 1 94.37 94.74 3.72 o -1 6 1 22.75 17.72 3.32 o 3 6 1 26.74 31.01 6.64 o 4 6 1 58.51 61.28 3.30 o 6 6 1 70.64 68.31 4.68 o 7 6 1 35.14 40.97 9.97 o 13 6 1 46.66 56.47 11.63 o -8 7 1 81.76 76.88 8.41 o -4 7 1 86.32 84.22 7.83 o 0 7 1 59.07 49.72 6.23 o 3 7 1 40.92 44.29 8.86 o 4 7 1 37.39 39.86 8.86 o 7 7 1 61.31 62.58 8.02 o -3 8 1 47.79 52.51 7.41 o -1 9 1 70.12 77.08 7.07 o 1 9 1 58.70 61.42 6.59 o -16 0 2 69.70 71.42 12.18 o -15 0 2 124.49 162.22 16.06 o -13 0 2 24.35 28.24 6.64 o -10 0 2 194.53 173.85 13.29 o -9 0 2 166.45 169.42 12.18 o -8 0 2 416.80 391.99 14.95 o -7 0 2 227.11 222.57 11.63 o -6 0 2 97.21 122.36 8.86 o -4 0 2 218.18 199.64 8.03 o -2 0 2 238.36 260.63 3.20 o -1 0 2 1330.46 1265.07 10.17 o 0 0 2 517.77 549.23 8.30 o 1 0 2 917.91 933.77 17.99 o 2 0 2 368.70 495.70 8.97 o 3 0 2 403.17 444.59 11.07 o 4 0 2 46.45 51.49 6.64 o 5 0 2 739.59 778.45 16.06 o 6 0 2 254.17 245.83 11.63 o 7 0 2 261.11 262.44 12.73 o 17 0 2 43.16 76.41 18.27 o -14 1 2 53.81 54.46 7.32 o -10 1 2 73.43 60.30 4.95 o -9 1 2 144.60 147.12 5.91 o -8 1 2 310.86 273.01 6.68 o -7 1 2 89.02 91.08 4.70 o -6 1 2 200.77 197.06 4.54 o -5 1 2 641.80 660.01 11.20 o -4 1 2 34.68 33.53 1.72 o -3 1 2 503.86 524.47 10.33 o -2 1 2 151.66 148.06 2.18 o -1 1 2 6507.36 6454.31 14.32 o 0 1 2 1147.19 1189.27 7.83 o 1 1 2 9857.82 10220.67 46.14 o 2 1 2 772.70 841.10 4.02 o 5 1 2 1002.22 1031.56 12.92 o 6 1 2 54.37 46.17 6.06 o 9 1 2 336.23 319.64 11.15 o 13 1 2 89.21 101.05 10.37 o -13 2 2 93.09 94.66 8.35 o -9 2 2 104.97 89.99 5.53 o -8 2 2 237.60 204.21 5.63 o -7 2 2 170.65 140.27 4.84 o -6 2 2 271.34 259.11 3.93 o -4 2 2 35.29 34.47 2.70 o -3 2 2 55.55 61.58 4.10 o -2 2 2 27.00 41.50 1.85 o -1 2 2 69.00 79.07 1.86 o 0 2 2 565.05 616.33 11.67 o 1 2 2 301.52 339.76 3.61 o 2 2 2 132.77 132.13 1.67 o 4 2 2 48.24 47.11 3.66 o 5 2 2 49.30 47.82 4.15 o 6 2 2 28.22 30.45 7.20 o 7 2 2 150.95 136.26 9.77 o 8 2 2 397.16 368.02 10.96 o 9 2 2 77.60 87.13 8.02 o 10 2 2 172.69 161.60 9.59 o 13 2 2 62.94 62.72 9.37 o 16 2 2 52.08 73.30 11.33 o -12 3 2 152.68 159.87 8.04 o -8 3 2 250.11 229.40 4.52 o -7 3 2 214.99 210.32 5.07 o -6 3 2 302.30 290.51 8.95 o -4 3 2 51.56 58.35 2.54 o -3 3 2 1102.64 1130.14 13.26 o -2 3 2 323.30 333.54 3.64 o -1 3 2 408.62 466.76 10.15 o 0 3 2 17.29 23.40 2.76 o 2 3 2 394.19 415.97 3.77 o 3 3 2 236.76 244.97 4.18 o 4 3 2 47.15 51.67 4.25 o 5 3 2 626.41 600.63 15.29 o 6 3 2 191.59 169.63 8.82 o 7 3 2 26.18 27.13 6.64 o 8 3 2 301.27 277.59 13.52 o 9 3 2 41.91 35.43 8.30 o 12 3 2 141.34 156.39 11.15 o 13 3 2 54.36 63.67 13.29 o 14 3 2 62.52 74.48 10.88 o -14 4 2 45.68 51.47 6.54 o -13 4 2 72.67 73.38 6.79 o -8 4 2 57.41 53.22 4.39 o -6 4 2 443.38 404.40 8.30 o -5 4 2 25.46 27.90 4.71 o -4 4 2 231.91 217.86 6.34 o -3 4 2 18.66 20.17 3.06 o -2 4 2 92.40 96.15 1.94 o -1 4 2 16.12 19.38 4.43 o 0 4 2 291.51 299.20 5.94 o 1 4 2 84.96 85.73 8.03 o 3 4 2 44.78 43.51 2.70 o 4 4 2 174.10 160.74 11.57 o 6 4 2 43.85 46.26 4.77 o 7 4 2 107.80 94.89 5.68 o 9 4 2 145.93 136.81 10.69 o 12 4 2 19.20 61.46 14.40 o -12 5 2 35.04 44.85 10.52 o -11 5 2 40.37 39.31 9.41 o -6 5 2 214.30 209.66 6.12 o -4 5 2 412.91 399.94 4.70 o -3 5 2 65.22 71.49 1.74 o -2 5 2 66.55 65.28 3.55 o -1 5 2 140.96 131.00 4.60 o 1 5 2 131.77 129.05 4.82 o 2 5 2 124.54 119.46 5.25 o 4 5 2 63.39 64.15 3.51 o -13 6 2 43.43 54.04 9.14 o -6 6 2 32.28 32.11 6.09 o -4 6 2 268.48 264.72 6.03 o 0 6 2 308.00 281.01 6.15 o 2 6 2 72.61 76.27 5.84 o 4 6 2 240.46 228.06 6.39 o 5 6 2 57.58 57.32 5.62 o 6 6 2 157.26 160.40 5.57 o 7 6 2 82.87 89.21 5.03 o 14 6 2 54.66 99.66 18.82 o 1 7 2 101.00 98.26 7.63 o 3 7 2 111.95 105.45 7.83 o 4 7 2 42.19 40.18 5.09 o 6 7 2 38.09 50.94 10.52 o -7 8 2 84.78 90.29 9.76 o 1 8 2 44.49 47.74 5.75 o 7 8 2 52.53 68.65 12.18 o 8 8 2 47.59 55.92 12.18 o -1 9 2 40.22 57.58 11.63 o -15 1 3 51.36 48.97 8.02 o -14 1 3 39.41 38.76 8.86 o -12 1 3 101.19 105.08 6.36 o -10 1 3 101.61 96.02 4.40 o -8 1 3 796.21 718.45 30.71 o -7 1 3 209.21 211.03 5.94 o -5 1 3 246.48 262.07 4.82 o -4 1 3 2196.78 2272.35 35.47 o -2 1 3 29.38 34.23 1.72 o -1 1 3 445.35 487.94 5.32 o 0 1 3 7542.30 8186.94 31.69 o 2 1 3 776.99 841.60 7.54 o 3 1 3 665.27 718.22 13.59 o 4 1 3 788.85 811.39 13.01 o 5 1 3 91.92 109.94 6.66 o 6 1 3 51.73 46.37 6.64 o 7 1 3 190.10 182.24 8.80 o 8 1 3 267.69 264.17 10.18 o 9 1 3 111.28 110.67 8.41 o 10 1 3 137.66 141.69 9.98 o 17 1 3 37.49 71.98 17.72 o -12 2 3 116.00 120.88 6.66 o -9 2 3 11.16 13.29 2.77 o -8 2 3 93.98 86.55 4.44 o -5 2 3 63.59 72.00 4.04 o -4 2 3 247.07 264.91 4.61 o -3 2 3 110.78 139.70 3.95 o -2 2 3 97.54 113.46 2.56 o 2 2 3 78.14 80.13 2.08 o 3 2 3 78.27 85.33 3.72 o 4 2 3 110.19 113.13 5.52 o 8 2 3 89.47 102.16 7.96 o 12 2 3 69.91 84.22 9.69 o -17 3 3 33.75 54.26 12.73 o -9 3 3 107.35 91.55 6.55 o -8 3 3 39.19 41.09 4.01 o -7 3 3 127.87 111.50 4.86 o -4 3 3 251.19 279.27 7.60 o -2 3 3 26.00 30.48 1.92 o 0 3 3 197.27 194.49 8.27 o 4 3 3 249.31 253.57 6.22 o 6 3 3 79.80 81.59 5.09 o -13 4 3 43.45 49.74 6.22 o -12 4 3 64.90 63.56 5.59 o -9 4 3 157.73 138.13 5.91 o -7 4 3 35.21 32.78 5.44 o -5 4 3 599.53 543.63 12.39 o -3 4 3 488.13 471.56 5.32 o -2 4 3 80.70 76.20 1.80 o -1 4 3 332.47 316.87 11.00 o 0 4 3 253.63 230.97 9.24 o 1 4 3 335.43 341.67 7.53 o 2 4 3 17.12 20.02 2.56 o 3 4 3 328.95 316.05 14.90 o 4 4 3 67.49 61.41 4.48 o 5 4 3 428.06 395.94 8.05 o 8 4 3 63.58 62.15 5.82 o 9 4 3 75.35 64.77 6.33 o 13 4 3 37.61 54.26 13.29 o -11 5 3 46.05 43.36 7.41 o -7 5 3 104.09 111.15 5.12 o -5 5 3 46.91 47.21 4.38 o -4 5 3 92.42 94.93 4.22 o -3 5 3 40.32 39.54 3.73 o -1 5 3 113.78 97.00 4.66 o 0 5 3 26.99 30.45 6.09 o 3 5 3 111.21 102.94 3.84 o 4 5 3 75.47 71.83 4.04 o 7 5 3 40.64 40.70 4.54 o 11 5 3 35.53 64.78 15.50 o -5 6 3 66.58 58.44 4.82 o -3 6 3 111.61 111.90 4.67 o -2 6 3 33.57 26.58 5.54 o 2 6 3 44.47 44.44 4.64 o 4 6 3 39.30 38.76 5.67 o 5 6 3 119.05 118.62 4.79 o 7 6 3 78.11 78.24 7.83 o -8 7 3 58.84 69.21 7.45 o -5 7 3 42.80 45.33 4.87 o 0 7 3 66.88 65.56 4.55 o -1 8 3 33.29 39.31 8.86 o 1 8 3 47.95 45.40 9.41 o -17 0 4 78.02 70.32 13.29 o -13 0 4 71.33 69.54 6.03 o -10 0 4 65.14 63.51 5.11 o -9 0 4 243.73 233.56 7.04 o -8 0 4 107.48 85.37 5.11 o -7 0 4 486.29 474.79 30.17 o -6 0 4 93.81 114.48 4.77 o -5 0 4 110.42 124.52 3.70 o -4 0 4 768.89 798.24 8.60 o -2 0 4 107.18 117.98 4.15 o -1 0 4 57.05 57.81 2.48 o 0 0 4 1679.41 1693.10 18.27 o 1 0 4 742.58 709.63 8.03 o 2 0 4 799.29 821.64 9.41 o 3 0 4 469.47 449.37 7.05 o 4 0 4 411.17 461.75 13.84 o 6 0 4 419.25 429.64 15.50 o 7 0 4 284.14 265.76 14.40 o 8 0 4 89.57 75.85 11.07 o 9 0 4 65.52 50.94 12.18 o 10 0 4 143.12 166.10 14.95 o 14 0 4 138.85 167.21 18.27 o -14 1 4 81.36 91.91 6.58 o -13 1 4 72.29 68.88 5.84 o -12 1 4 54.47 52.54 5.17 o -10 1 4 32.15 36.73 3.35 o -9 1 4 274.58 237.08 5.47 o -8 1 4 30.41 34.83 2.99 o -7 1 4 305.42 285.09 7.18 o -5 1 4 71.53 79.01 3.55 o -3 1 4 274.44 306.46 5.91 o -2 1 4 198.71 189.65 4.21 o -1 1 4 49.88 54.30 2.68 o 0 1 4 133.82 138.08 4.88 o 1 1 4 42.10 39.51 2.58 o 3 1 4 195.18 206.47 3.46 o 5 1 4 65.90 79.03 6.84 o 6 1 4 304.78 313.38 9.79 o 8 1 4 236.14 220.41 19.38 o -13 2 4 55.43 53.78 7.32 o -10 2 4 102.44 99.92 5.78 o -9 2 4 131.74 110.56 5.62 o -8 2 4 90.75 79.61 4.45 o -7 2 4 331.49 330.30 7.11 o -6 2 4 108.11 110.37 4.27 o -5 2 4 25.50 30.45 6.64 o -4 2 4 131.21 127.19 4.94 o -2 2 4 612.06 622.67 8.55 o -1 2 4 655.68 720.69 13.51 o 0 2 4 1873.81 1900.54 13.17 o 1 2 4 1444.02 1603.87 14.28 o 2 2 4 295.83 315.92 5.32 o 3 2 4 226.68 224.63 5.17 o 11 2 4 51.64 67.48 8.90 o 13 2 4 74.27 83.45 10.37 o -14 3 4 68.76 78.64 6.79 o -13 3 4 95.86 108.80 7.07 o -12 3 4 33.20 47.06 10.52 o -7 3 4 185.25 167.14 5.18 o -6 3 4 92.96 86.91 4.14 o -5 3 4 915.12 820.76 32.81 o -4 3 4 255.81 255.76 9.53 o -3 3 4 77.92 76.16 2.63 o -1 3 4 313.70 329.23 5.43 o 0 3 4 72.66 72.80 4.39 o 1 3 4 32.00 38.82 7.75 o 2 3 4 134.89 130.29 17.16 o 3 3 4 123.65 125.08 2.99 o 4 3 4 437.36 401.36 15.65 o 5 3 4 40.44 46.21 4.45 o 6 3 4 145.61 131.57 11.66 o 8 3 4 72.49 65.74 5.78 o 10 3 4 107.57 108.37 9.54 o -8 4 4 91.50 75.07 4.62 o -7 4 4 75.36 72.38 4.66 o -6 4 4 247.38 214.52 6.71 o -5 4 4 243.81 229.92 10.83 o -3 4 4 99.21 94.84 2.58 o -2 4 4 238.83 265.34 5.41 o 0 4 4 42.42 49.44 6.37 o 1 4 4 32.81 25.92 2.83 o 2 4 4 22.12 26.40 2.52 o 3 4 4 116.67 115.64 5.99 o 6 4 4 35.15 35.41 5.27 o 7 4 4 44.26 38.05 5.83 o -14 5 4 85.96 100.95 7.98 o -12 5 4 84.29 90.69 6.19 o -5 5 4 19.46 18.82 4.43 o -1 5 4 201.40 176.43 5.82 o 1 5 4 323.60 297.87 12.73 o 5 5 4 91.67 81.83 5.26 o 8 5 4 80.19 74.75 6.08 o 9 5 4 97.15 99.53 7.34 o 13 5 4 94.55 91.55 9.46 o -10 6 4 23.78 39.31 9.41 o -8 6 4 84.77 91.70 6.50 o -5 6 4 56.20 56.62 4.66 o -4 6 4 44.68 49.19 3.89 o -3 6 4 49.17 46.98 3.89 o 1 6 4 34.66 38.54 2.48 o 2 6 4 70.80 58.72 4.54 o 3 6 4 71.48 62.41 5.36 o 4 6 4 44.01 52.52 5.36 o 7 6 4 44.18 45.58 9.14 o -5 7 4 46.50 50.21 5.34 o -4 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