#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/36/2103601.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_2103601_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 br0101kdn100sup3.hkl _[local]_cod_data_source_block kdn100 #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 118.81 _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 0 418.55 414.65 17.67 o 4 0 0 5.98 12.58 2.63 o 6 0 0 107.47 126.82 7.95 o 8 0 0 298.22 328.62 25.09 o 1 1 0 232.03 243.02 7.81 o 2 1 0 1632.53 1604.04 44.40 o 3 1 0 2.14 2.98 1.43 o 4 1 0 364.20 358.15 11.51 o 5 1 0 111.09 123.00 5.33 o 6 1 0 260.82 271.40 9.66 o 7 1 0 126.63 159.03 9.69 o 8 1 0 99.58 109.83 8.62 o 0 2 0 2.22 1.92 1.20 o 1 2 0 3455.26 3381.43 78.61 o 2 2 0 936.07 956.67 20.95 o 3 2 0 88.32 74.12 4.26 o 4 2 0 294.97 296.35 11.67 o 5 2 0 1052.28 1032.12 35.01 o 6 2 0 0.48 0.12 2.12 o 7 2 0 75.57 73.25 5.15 o 8 2 0 0.08 -0.22 2.77 o 1 3 0 14116.20 13048.20 330.61 o 2 3 0 421.75 454.18 10.64 o 3 3 0 257.67 246.93 6.47 o 4 3 0 97.02 104.23 3.56 o 5 3 0 29.47 31.43 2.20 o 6 3 0 174.30 106.80 20.10 o 7 3 0 374.30 400.69 15.98 o 8 3 0 1.26 0.65 3.10 o 0 4 0 1211.05 1185.06 40.34 o 1 4 0 967.72 944.70 25.39 o 2 4 0 8.81 11.03 1.57 o 3 4 0 3.97 3.58 1.28 o 4 4 0 84.07 81.96 3.13 o 5 4 0 27.03 24.41 1.92 o 6 4 0 60.85 34.19 14.08 o 7 4 0 0.40 2.01 2.76 o 8 4 0 213.39 190.00 17.17 o 1 5 0 279.70 281.47 8.85 o 2 5 0 1979.85 2049.00 52.19 o 3 5 0 29.25 32.85 2.32 o 4 5 0 139.13 136.08 5.17 o 5 5 0 75.71 71.42 3.27 o 6 5 0 828.97 488.47 210.46 o 7 5 0 0.76 1.45 2.94 o 0 6 0 3784.31 4060.75 224.46 o 1 6 0 1055.38 1061.90 28.75 o 2 6 0 158.53 169.35 5.94 o 3 6 0 4.18 3.00 1.57 o 4 6 0 211.40 220.03 7.38 o 5 6 0 449.15 259.19 72.52 o 6 6 0 196.47 145.56 64.53 o 7 6 0 0.69 3.53 3.57 o 1 7 0 557.72 561.95 16.31 o 2 7 0 221.18 210.88 7.04 o 3 7 0 211.00 212.47 7.19 o 4 7 0 5.82 4.56 1.82 o 5 7 0 5.27 3.43 2.52 o 6 7 0 2.46 1.41 3.29 o 7 7 0 338.11 346.65 17.94 o 0 8 0 67.98 70.13 6.11 o 1 8 0 426.63 431.60 13.25 o 2 8 0 99.15 80.86 15.25 o 3 8 0 631.26 662.94 21.01 o 4 8 0 19.09 19.69 2.70 o 5 8 0 655.45 367.58 209.61 o 6 8 0 2.55 0.65 3.32 o 1 9 0 184.53 180.60 7.85 o 2 9 0 255.29 268.16 10.12 o 3 9 0 49.90 54.80 4.45 o 4 9 0 15.05 8.67 2.46 o 5 9 0 24.51 21.57 4.32 o 0 10 0 1236.70 1210.47 53.39 o 1 10 0 20.42 22.80 3.63 o 2 10 0 0.14 1.80 2.17 o 3 10 0 98.33 104.62 5.55 o 4 10 0 81.27 82.17 5.86 o 1 11 0 16.03 15.43 3.42 o 2 11 0 553.44 559.71 21.74 o 3 11 0 0.17 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122.60 121.95 4.12 o 1 2 1 3650.72 3477.64 65.25 o 2 2 1 222.93 215.43 6.86 o 3 2 1 38.48 41.76 2.72 o 4 2 1 2393.37 2404.83 69.14 o 5 2 1 704.37 704.13 24.86 o 6 2 1 76.03 77.49 5.16 o 7 2 1 256.19 282.69 12.35 o 8 2 1 167.23 179.84 9.27 o -8 3 1 754.78 711.49 32.98 o -7 3 1 61.59 58.07 4.67 o -6 3 1 7.81 7.37 2.53 o -5 3 1 98.86 103.09 4.07 o -4 3 1 607.29 632.40 15.36 o -3 3 1 96.99 107.60 4.56 o -2 3 1 728.41 811.84 27.91 o -1 3 1 1516.98 1556.59 44.44 o 0 3 1 194.14 221.84 6.72 o 1 3 1 21.04 29.28 2.09 o 2 3 1 730.60 728.80 15.58 o 3 3 1 0.41 0.04 1.37 o 4 3 1 606.45 646.93 20.93 o 5 3 1 350.86 355.74 12.26 o 6 3 1 1252.41 1271.87 43.09 o 7 3 1 152.32 159.84 8.33 o 8 3 1 19.20 11.00 3.33 o -8 4 1 6.95 6.77 3.30 o -7 4 1 20.35 11.27 4.50 o -6 4 1 376.48 369.91 13.01 o -5 4 1 986.06 945.44 25.33 o -4 4 1 1636.31 1611.90 41.58 o -3 4 1 16.34 18.49 2.10 o -2 4 1 447.49 434.73 12.27 o -1 4 1 1478.54 1403.23 40.38 o 0 4 1 639.79 613.11 16.98 o 1 4 1 209.69 194.76 5.28 o 2 4 1 290.57 301.81 7.24 o 3 4 1 299.51 280.56 7.26 o 4 4 1 817.48 792.97 18.07 o 5 4 1 536.81 461.17 32.95 o 6 4 1 16.58 16.17 2.08 o 7 4 1 105.62 77.79 31.40 o 8 4 1 119.68 125.53 9.20 o -8 5 1 73.01 51.17 19.50 o -7 5 1 181.35 185.70 9.06 o -6 5 1 24.93 28.15 2.99 o -5 5 1 65.20 49.53 9.53 o -4 5 1 50.48 50.80 2.92 o -3 5 1 1893.32 1893.22 48.49 o -2 5 1 157.90 163.37 6.38 o -1 5 1 999.08 988.09 29.14 o 0 5 1 10.85 10.94 1.63 o 1 5 1 22.01 25.38 1.64 o 2 5 1 847.50 905.27 20.57 o 3 5 1 1809.26 1803.80 38.97 o 4 5 1 167.20 172.60 5.21 o 5 5 1 1134.80 760.02 184.32 o 6 5 1 66.77 31.53 17.22 o 7 5 1 14.55 13.76 4.58 o -7 6 1 91.47 57.40 23.41 o -6 6 1 621.47 539.80 50.71 o -5 6 1 503.93 506.97 16.84 o -4 6 1 237.05 247.23 8.07 o -3 6 1 15.37 18.13 2.00 o -2 6 1 335.03 347.47 12.26 o -1 6 1 584.78 560.71 17.53 o 0 6 1 101.89 98.98 4.89 o 1 6 1 171.08 173.30 6.33 o 2 6 1 37.39 38.80 2.06 o 3 6 1 545.82 532.00 15.01 o 4 6 1 706.10 444.90 148.29 o 5 6 1 330.63 325.65 10.09 o 6 6 1 8.69 8.83 3.53 o 7 6 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83.04 68.12 17.76 o 5 9 1 292.89 301.69 16.09 o -4 10 1 30.54 29.42 3.84 o -3 10 1 14.22 8.14 3.22 o -2 10 1 16.19 17.06 3.23 o -1 10 1 271.10 293.31 15.39 o 0 10 1 100.80 106.28 6.55 o 1 10 1 7.26 4.78 2.46 o 2 10 1 1.25 0.51 2.25 o 3 10 1 253.56 263.41 10.17 o 4 10 1 156.52 117.09 48.70 o -3 11 1 162.64 161.92 10.97 o -2 11 1 22.34 22.83 3.65 o -1 11 1 78.61 81.02 5.90 o 0 11 1 0.15 0.79 2.72 o 1 11 1 61.27 69.75 5.33 o 2 11 1 44.88 46.45 4.56 o 3 11 1 622.24 591.03 32.50 o 0 12 1 52.37 58.22 5.16 o -8 0 2 26.56 24.07 6.40 o -6 0 2 764.30 870.29 36.38 o -4 0 2 31.99 38.33 3.63 o -2 0 2 3097.66 3060.19 74.38 o 0 0 2 5857.42 5623.27 297.28 o 2 0 2 5500.00 5226.48 200.54 o 4 0 2 82.43 88.15 6.20 o 6 0 2 635.59 632.56 28.01 o 8 0 2 654.23 635.18 39.56 o -8 1 2 223.05 238.34 14.07 o -7 1 2 102.69 106.08 8.07 o -6 1 2 4.90 1.97 2.20 o -5 1 2 147.32 125.08 10.15 o -4 1 2 103.30 91.51 6.27 o -3 1 2 450.68 451.03 20.33 o -2 1 2 203.48 181.52 5.49 o -1 1 2 1307.20 1305.24 31.07 o 0 1 2 4923.25 4770.20 128.12 o 1 1 2 4.20 7.74 3.33 o 2 1 2 2394.46 2659.52 67.00 o 3 1 2 300.44 292.88 9.73 o 4 1 2 595.65 576.91 17.64 o 5 1 2 321.80 347.80 11.78 o 6 1 2 43.11 47.85 4.01 o 7 1 2 51.33 53.01 3.86 o 8 1 2 28.65 27.63 4.03 o -8 2 2 0.95 1.01 4.88 o -7 2 2 127.33 135.51 8.23 o -6 2 2 323.72 304.62 12.41 o -5 2 2 1373.51 1346.52 30.95 o -4 2 2 77.26 92.18 6.08 o -3 2 2 91.48 93.06 5.98 o -2 2 2 862.67 856.82 21.67 o -1 2 2 1989.12 1814.71 57.32 o 0 2 2 1785.58 1855.55 42.72 o 1 2 2 110.85 106.87 3.97 o 2 2 2 46.12 42.25 2.72 o 3 2 2 2187.94 2263.88 73.02 o 4 2 2 2.38 1.28 1.95 o 5 2 2 113.37 112.17 6.17 o 6 2 2 39.91 38.93 3.84 o 7 2 2 225.13 242.91 11.08 o 8 2 2 246.93 269.34 12.26 o -8 3 2 28.84 25.17 4.69 o -7 3 2 584.41 577.76 21.42 o -6 3 2 5.80 6.31 2.45 o -5 3 2 116.27 128.20 6.60 o -4 3 2 30.49 36.77 3.27 o -3 3 2 616.57 553.94 19.54 o -2 3 2 552.48 549.19 14.73 o -1 3 2 397.06 420.85 13.18 o 0 3 2 1777.04 1841.95 42.56 o 1 3 2 9801.76 9869.04 205.44 o 2 3 2 65.96 63.44 2.82 o 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8 2 24.12 28.34 3.54 o 5 8 2 152.28 159.32 8.16 o 6 8 2 4.65 1.65 3.70 o -5 9 2 173.31 173.24 9.04 o -4 9 2 25.38 23.96 3.45 o -3 9 2 370.60 191.53 90.45 o -2 9 2 57.87 54.65 4.48 o -1 9 2 4.09 1.90 2.63 o 0 9 2 586.21 601.19 22.67 o 1 9 2 289.84 296.11 12.83 o 2 9 2 50.16 52.47 3.85 o 3 9 2 213.77 210.82 9.68 o 4 9 2 0.16 -1.10 2.59 o 5 9 2 231.30 154.42 70.11 o -4 10 2 5.79 3.08 3.85 o -3 10 2 40.32 37.95 5.27 o -2 10 2 162.65 155.90 8.19 o -1 10 2 149.63 152.93 8.15 o 0 10 2 787.38 843.54 30.90 o 1 10 2 27.92 25.51 3.55 o 2 10 2 542.51 572.50 22.19 o 3 10 2 11.35 10.67 3.09 o 4 10 2 37.40 39.79 4.14 o -3 11 2 0.21 2.64 3.61 o -2 11 2 133.61 93.75 40.08 o -1 11 2 34.16 29.86 3.98 o 0 11 2 172.78 173.76 9.08 o 1 11 2 10.83 9.27 3.30 o 2 11 2 6.10 8.70 3.37 o -7 0 3 1330.98 1519.95 91.81 o -5 0 3 471.02 420.34 47.99 o -3 0 3 250.94 231.11 11.08 o 1 0 3 1726.54 1603.22 87.41 o 3 0 3 397.62 400.86 18.22 o 5 0 3 1629.86 1748.73 70.32 o 7 0 3 534.82 599.12 32.94 o -8 1 3 166.45 172.87 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155.58 144.30 9.96 o -1 4 8 187.29 189.33 8.46 o 0 4 8 115.78 110.65 5.35 o 1 4 8 14.38 14.14 3.15 o 2 4 8 22.30 22.48 3.32 o -4 5 8 591.84 560.81 28.16 o -3 5 8 74.59 76.11 7.24 o -2 5 8 346.86 352.31 19.21 o -1 5 8 50.20 56.33 6.20 o 0 5 8 535.33 538.26 16.38 o 1 5 8 7.38 7.81 2.57 o 2 5 8 44.83 47.13 4.27 o -3 6 8 24.36 19.32 7.15 o -2 6 8 383.90 383.97 20.66 o -1 6 8 48.98 55.26 6.46 o 0 6 8 19.69 18.20 3.69 o -3 0 9 73.40 71.89 10.10 o -1 0 9 159.08 175.98 10.66 o 1 0 9 7.51 6.08 3.52 o -3 1 9 76.40 85.03 7.83 o -2 1 9 43.67 39.05 3.47 o -1 1 9 259.43 271.96 7.88 o 0 1 9 592.59 599.00 15.86 o 1 1 9 147.95 144.55 8.27 o -3 2 9 10.49 5.95 4.10 o -2 2 9 252.27 226.28 9.22 o -1 2 9 128.79 139.57 4.92 o 0 2 9 13.81 10.60 3.01 o 1 2 9 217.39 204.16 10.29 o -3 3 9 4.64 6.58 3.16 o -2 3 9 7.28 2.32 3.28 o -1 3 9 4.84 5.40 2.97 o 0 3 9 180.78 183.60 12.72 o -1 4 9 11.94 11.68 3.29 o