#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103602.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_2103602_Fobs loop_ _publ_author_name 'Hardie, Michaele J.' 'Martin, Anthony' 'Pinkerton, A. Alan' 'Zhurova, Elizabeth A.' _publ_section_title ; Anisotropic thermal expansion of potassium dinitramide: a variable-temperature crystallographic study ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 113 _journal_page_last 118 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 288.00 _[local]_cod_data_source_file br0101kdn150sup4.hkl _[local]_cod_data_source_block kdn150 #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 117.27 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 405.11 406.37 19.42 o 4 0 0 8.74 17.46 2.51 o 6 0 0 104.29 124.32 9.94 o 8 0 0 229.18 242.16 18.54 o 1 1 0 230.12 227.93 6.72 o 2 1 0 1644.46 1602.82 39.47 o 3 1 0 2.79 3.84 1.30 o 4 1 0 334.68 317.54 9.26 o 5 1 0 91.88 94.53 3.95 o 6 1 0 226.47 231.20 7.58 o 7 1 0 99.30 105.93 4.59 o 8 1 0 82.06 85.45 6.95 o 0 2 0 1.77 1.50 1.05 o 1 2 0 3461.87 3428.29 70.91 o 2 2 0 915.79 966.21 19.38 o 3 2 0 81.39 71.01 3.74 o 4 2 0 272.65 271.09 11.59 o 5 2 0 934.83 912.90 28.25 o 6 2 0 0.76 0.91 1.95 o 7 2 0 55.39 51.70 3.91 o 8 2 0 0.05 -0.61 2.41 o 1 3 0 13753.15 13369.67 298.88 o 2 3 0 381.20 409.33 8.91 o 3 3 0 240.12 223.66 5.47 o 4 3 0 89.89 93.97 3.04 o 5 3 0 27.95 29.50 1.81 o 6 3 0 155.38 90.29 16.14 o 7 3 0 320.09 338.93 14.87 o 8 3 0 0.31 -1.24 2.57 o 0 4 0 1174.86 1135.61 34.48 o 1 4 0 959.18 935.42 22.22 o 2 4 0 10.47 11.97 1.42 o 3 4 0 5.40 7.06 1.21 o 4 4 0 76.05 74.53 2.88 o 5 4 0 23.90 20.99 1.67 o 6 4 0 48.46 29.87 10.76 o 7 4 0 0.26 1.52 2.94 o 8 4 0 145.86 124.50 10.69 o 1 5 0 274.88 262.83 7.38 o 2 5 0 1866.78 1873.71 42.59 o 3 5 0 23.37 24.62 1.87 o 4 5 0 126.17 126.46 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o 1 2 1 3621.71 3479.91 59.87 o 2 2 1 231.86 219.73 6.26 o 3 2 1 40.19 43.37 2.51 o 4 2 1 2213.94 2216.49 57.52 o 5 2 1 615.27 621.78 20.09 o 6 2 1 51.53 56.05 4.73 o 7 2 1 208.56 209.45 8.88 o 8 2 1 128.96 129.18 6.68 o -8 3 1 582.20 528.43 23.77 o -7 3 1 47.10 45.11 4.48 o -6 3 1 8.14 4.98 2.32 o -5 3 1 95.29 97.62 3.37 o -4 3 1 612.61 623.35 13.98 o -3 3 1 92.40 96.55 3.78 o -2 3 1 691.05 778.19 18.38 o -1 3 1 1456.24 1487.21 37.46 o 0 3 1 196.92 217.07 5.89 o 1 3 1 21.42 32.26 1.70 o 2 3 1 705.25 700.63 13.73 o 3 3 1 0.75 0.45 1.03 o 4 3 1 508.72 526.63 15.15 o 5 3 1 300.06 284.49 9.15 o 6 3 1 1066.77 1129.68 34.83 o 7 3 1 114.35 119.97 6.19 o 8 3 1 15.16 8.22 3.05 o -8 4 1 5.50 4.61 2.80 o -7 4 1 22.48 18.53 4.57 o -6 4 1 321.58 320.22 10.45 o -5 4 1 849.72 841.26 20.24 o -4 4 1 1486.56 1481.45 34.16 o -3 4 1 15.52 17.60 1.65 o -2 4 1 436.43 428.18 10.81 o -1 4 1 1395.68 1404.73 35.63 o 0 4 1 629.81 547.49 13.50 o 1 4 1 199.14 179.43 4.43 o 2 4 1 271.48 285.97 6.33 o 3 4 1 254.37 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235.63 247.81 12.54 o -6 7 1 35.93 27.34 9.60 o -5 7 1 7.34 4.24 2.06 o -4 7 1 305.41 202.09 53.83 o -3 7 1 402.91 404.15 10.70 o -2 7 1 560.79 548.93 15.42 o -1 7 1 62.35 69.85 3.49 o 0 7 1 184.36 183.46 6.64 o 1 7 1 383.18 375.29 10.29 o 2 7 1 125.11 126.86 4.65 o 3 7 1 119.36 116.89 4.84 o 4 7 1 27.86 23.98 2.39 o 5 7 1 108.81 97.33 5.27 o 6 7 1 252.94 262.23 12.95 o -6 8 1 120.37 95.79 35.95 o -5 8 1 19.69 20.18 2.97 o -4 8 1 10.93 5.85 2.47 o -3 8 1 6.08 5.31 1.65 o -2 8 1 901.24 929.15 24.88 o -1 8 1 12.23 15.05 2.05 o 0 8 1 10.64 12.17 2.05 o 1 8 1 15.42 16.61 1.91 o 2 8 1 264.67 260.41 8.60 o 3 8 1 2.51 3.18 1.80 o 4 8 1 1012.50 804.60 95.45 o 5 8 1 3.52 1.98 2.41 o 6 8 1 121.20 133.80 8.37 o -5 9 1 58.76 54.43 4.28 o -4 9 1 244.16 258.75 10.56 o -3 9 1 164.09 165.02 6.29 o -2 9 1 101.03 101.57 4.58 o -1 9 1 142.86 154.42 6.58 o 0 9 1 201.67 211.55 8.69 o 1 9 1 12.42 11.90 2.18 o 2 9 1 499.47 512.46 13.76 o 3 9 1 75.81 78.68 4.30 o 4 9 1 76.16 66.21 5.30 o 5 9 1 203.11 233.64 12.12 o -5 10 1 135.83 106.36 20.45 o -4 10 1 25.31 23.42 3.28 o -3 10 1 6.89 4.08 2.27 o -2 10 1 15.42 14.41 2.83 o -1 10 1 197.52 214.58 12.56 o 0 10 1 90.68 99.49 8.92 o 1 10 1 6.13 5.86 2.13 o 2 10 1 0.77 1.78 2.09 o 3 10 1 182.91 195.21 8.51 o 4 10 1 121.83 84.51 35.07 o -3 11 1 113.87 115.04 7.91 o -2 11 1 16.51 18.51 3.17 o -1 11 1 58.90 57.27 4.41 o 0 11 1 0.00 4.02 3.30 o 1 11 1 51.22 54.13 4.20 o 2 11 1 31.72 34.13 3.65 o 3 11 1 455.35 468.15 25.14 o -1 12 1 303.60 315.25 12.25 o 0 12 1 34.40 38.88 4.07 o -8 0 2 15.93 9.50 4.90 o -6 0 2 701.80 722.36 27.15 o -4 0 2 30.47 35.24 3.14 o -2 0 2 3029.90 3169.46 70.82 o 0 0 2 5916.44 5508.56 249.53 o 2 0 2 5095.32 4985.50 170.22 o 4 0 2 82.10 84.91 5.36 o 6 0 2 526.59 491.28 20.00 o 8 0 2 504.57 461.69 29.86 o -8 1 2 182.95 188.28 11.24 o -7 1 2 82.38 88.75 6.90 o -6 1 2 3.67 3.15 2.05 o -5 1 2 131.96 108.81 10.36 o -4 1 2 100.55 84.64 7.01 o -3 1 2 426.67 410.87 13.42 o -2 1 2 208.46 188.03 4.99 o -1 1 2 1284.31 1237.07 25.44 o 0 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6 2 365.80 375.01 12.13 o -5 6 2 8.97 8.64 2.06 o -4 6 2 23.34 19.23 3.92 o -3 6 2 229.34 245.91 7.16 o -2 6 2 597.39 601.27 16.54 o -1 6 2 132.98 130.67 4.89 o 0 6 2 726.19 730.30 19.54 o 1 6 2 351.65 343.29 10.38 o 2 6 2 1087.89 1073.17 28.24 o 3 6 2 45.24 43.16 2.27 o 4 6 2 25.97 24.12 4.16 o 5 6 2 10.43 10.34 1.90 o 6 6 2 3.57 0.94 2.33 o 7 6 2 2.23 3.50 3.46 o -7 7 2 36.56 39.36 4.84 o -6 7 2 66.51 59.30 11.77 o -5 7 2 34.80 35.81 2.96 o -4 7 2 16.19 17.58 2.31 o -3 7 2 90.08 95.18 3.79 o -2 7 2 47.04 47.57 2.91 o -1 7 2 0.53 -0.20 1.48 o 0 7 2 604.97 571.82 18.33 o 1 7 2 1880.17 1782.11 45.52 o 2 7 2 72.97 71.71 3.73 o 3 7 2 29.06 29.16 2.33 o 4 7 2 196.41 189.30 14.27 o 5 7 2 40.98 41.81 4.16 o 6 7 2 0.09 0.20 2.35 o -6 8 2 0.02 1.24 2.67 o -5 8 2 1082.83 601.81 297.65 o -4 8 2 0.80 1.84 1.88 o -3 8 2 149.88 116.82 17.39 o -2 8 2 45.97 47.87 3.01 o -1 8 2 509.03 499.25 14.32 o 0 8 2 16.45 16.43 2.44 o 1 8 2 19.13 16.29 2.49 o 2 8 2 9.06 6.59 1.86 o 3 8 2 171.74 191.14 8.54 o 4 8 2 16.37 17.35 3.41 o 5 8 2 120.96 130.84 6.44 o 6 8 2 1.66 5.09 5.56 o -5 9 2 136.45 139.37 7.01 o -4 9 2 17.51 18.57 2.94 o -3 9 2 307.59 177.38 73.27 o -2 9 2 57.12 51.05 3.83 o -1 9 2 2.57 2.71 2.17 o 0 9 2 473.34 475.60 16.10 o 1 9 2 242.49 244.61 9.65 o 2 9 2 39.62 40.72 3.11 o 3 9 2 175.44 168.19 7.33 o 4 9 2 0.18 0.60 2.32 o 5 9 2 165.78 118.31 49.12 o -4 10 2 5.94 3.12 3.39 o -3 10 2 30.14 35.78 4.47 o -2 10 2 137.16 132.99 7.54 o -1 10 2 123.86 133.38 6.54 o 0 10 2 622.40 686.54 22.48 o 1 10 2 22.56 22.64 3.05 o 2 10 2 391.39 403.60 14.44 o 3 10 2 10.54 10.98 2.85 o 4 10 2 26.81 30.46 3.42 o -3 11 2 0.15 1.91 3.22 o -2 11 2 116.77 89.17 35.49 o -1 11 2 26.66 26.74 3.31 o 0 11 2 133.85 141.46 6.99 o 1 11 2 8.49 6.70 2.80 o 2 11 2 5.17 5.30 2.64 o -7 0 3 1119.22 1278.35 73.06 o -5 0 3 445.48 403.68 42.31 o -3 0 3 253.90 251.54 13.65 o 1 0 3 1675.81 1641.56 76.76 o 3 0 3 359.89 346.41 14.33 o 5 0 3 1273.96 1277.17 46.53 o 7 0 3 424.46 467.37 22.93 o -8 1 3 128.95 131.85 9.04 o -7 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10.15 2.35 o 2 4 8 18.17 21.91 3.05 o -4 5 8 455.77 425.70 21.34 o -3 5 8 60.42 55.56 5.28 o -2 5 8 262.17 250.42 12.80 o -1 5 8 38.23 43.21 4.75 o 0 5 8 399.15 396.55 11.63 o 1 5 8 5.55 3.87 2.25 o 2 5 8 27.12 31.16 3.41 o -3 6 8 17.45 14.49 4.28 o -2 6 8 294.24 293.09 14.49 o -1 6 8 36.11 31.70 4.62 o 0 6 8 15.19 12.80 4.42 o 1 6 8 0.02 0.83 2.20 o -3 0 9 54.69 53.79 7.97 o -1 0 9 146.35 167.46 8.28 o 1 0 9 6.71 5.65 3.06 o -3 1 9 59.30 63.09 5.99 o -2 1 9 31.75 30.65 2.91 o -1 1 9 188.25 201.10 9.62 o 0 1 9 436.27 460.81 12.06 o 1 1 9 122.65 132.32 7.44 o -3 2 9 9.47 6.68 3.48 o -2 2 9 200.95 169.49 7.02 o -1 2 9 106.20 114.38 4.03 o 0 2 9 4.19 3.82 2.79 o 1 2 9 152.88 163.35 8.56 o -3 3 9 3.56 1.94 2.44 o -2 3 9 7.86 6.57 3.03 o -1 3 9 5.32 5.65 2.76 o 0 3 9 154.10 155.49 13.92 o -1 4 9 9.52 9.66 2.96 o