#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103604.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_2103604_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 br0101kdn250sup6.hkl _[local]_cod_data_source_block kdn250 #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 113.19 _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 0 378.34 382.83 15.58 o 4 0 0 14.69 21.85 2.50 o 6 0 0 97.14 108.96 6.57 o 8 0 0 107.62 109.79 10.89 o 1 1 0 223.08 225.96 6.74 o 2 1 0 1672.80 1662.31 44.27 o 3 1 0 3.63 4.32 1.15 o 4 1 0 261.87 249.62 8.04 o 5 1 0 58.99 64.00 3.18 o 6 1 0 150.84 158.97 6.06 o 7 1 0 51.57 52.77 3.20 o 8 1 0 46.68 49.39 4.80 o 0 2 0 1.98 1.95 0.88 o 1 2 0 3478.13 3457.05 68.53 o 2 2 0 850.17 844.04 22.83 o 3 2 0 69.04 59.96 3.29 o 4 2 0 215.07 207.50 9.94 o 5 2 0 678.08 678.37 22.62 o 6 2 0 0.75 0.65 1.70 o 7 2 0 24.86 25.22 2.77 o 8 2 0 0.03 -2.87 2.27 o 1 3 0 12811.78 12178.65 303.43 o 2 3 0 300.78 320.00 9.07 o 3 3 0 204.02 183.72 5.97 o 4 3 0 71.97 72.45 2.59 o 5 3 0 26.01 26.90 1.68 o 6 3 0 110.14 64.36 13.77 o 7 3 0 201.39 230.12 9.61 o 8 3 0 0.15 0.97 2.34 o 0 4 0 1068.78 1100.71 36.31 o 1 4 0 916.85 892.79 23.43 o 2 4 0 12.39 15.62 1.38 o 3 4 0 9.59 9.69 1.11 o 4 4 0 59.00 59.22 2.36 o 5 4 0 16.15 15.03 1.40 o 6 4 0 24.87 15.22 6.26 o 7 4 0 0.00 0.32 2.05 o 8 4 0 52.85 51.25 4.17 o 1 5 0 239.29 245.11 7.50 o 2 5 0 1578.69 1543.56 38.31 o 3 5 0 14.99 15.48 1.47 o 4 5 0 94.48 96.28 3.75 o 5 5 0 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3462.59 64.09 o 2 2 1 252.41 243.51 7.74 o 3 2 1 42.28 46.12 2.83 o 4 2 1 1813.84 1944.65 92.25 o 5 2 1 454.05 472.36 16.48 o 6 2 1 16.19 15.67 2.30 o 7 2 1 119.25 121.49 6.24 o 8 2 1 64.97 67.77 4.70 o -8 3 1 276.15 299.49 15.10 o -7 3 1 22.51 19.78 2.64 o -6 3 1 7.40 4.69 2.06 o -5 3 1 76.87 80.11 2.97 o -4 3 1 571.20 586.17 14.07 o -3 3 1 81.20 93.23 5.57 o -2 3 1 582.02 614.95 15.87 o -1 3 1 1296.68 1387.30 38.75 o 0 3 1 203.25 222.94 6.29 o 1 3 1 21.53 28.84 1.21 o 2 3 1 627.82 606.41 13.92 o 3 3 1 2.16 1.38 0.90 o 4 3 1 324.46 321.86 14.29 o 5 3 1 199.00 199.68 8.78 o 6 3 1 698.76 752.02 25.32 o 7 3 1 54.68 56.05 4.10 o 8 3 1 7.32 1.77 2.55 o -8 4 1 2.24 3.02 2.56 o -7 4 1 21.02 16.59 4.30 o -6 4 1 194.29 196.82 7.39 o -5 4 1 560.37 561.46 17.98 o -4 4 1 1101.54 1099.78 27.87 o -3 4 1 15.40 16.98 1.47 o -2 4 1 382.28 366.33 10.02 o -1 4 1 1211.44 1197.92 33.80 o 0 4 1 598.79 582.70 15.69 o 1 4 1 184.30 169.69 4.37 o 2 4 1 223.63 239.66 6.15 o 3 4 1 167.89 161.17 5.24 o 4 4 1 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7.40 3.36 o -5 7 1 2.97 3.89 1.90 o -4 7 1 197.03 150.79 30.21 o -3 7 1 287.25 305.87 9.07 o -2 7 1 358.45 361.94 11.69 o -1 7 1 52.68 58.68 3.19 o 0 7 1 123.23 126.80 5.60 o 1 7 1 304.30 302.68 9.32 o 2 7 1 82.38 85.63 3.20 o 3 7 1 89.50 93.31 4.35 o 4 7 1 4.93 4.12 1.84 o 5 7 1 55.30 52.22 4.99 o 6 7 1 132.55 133.82 8.51 o 7 7 1 41.61 41.75 4.70 o -6 8 1 61.78 50.75 19.56 o -5 8 1 7.67 8.21 2.43 o -4 8 1 3.28 1.68 1.48 o -3 8 1 2.95 3.44 1.48 o -2 8 1 565.98 565.75 17.47 o -1 8 1 4.24 3.44 1.56 o 0 8 1 9.42 8.77 2.06 o 1 8 1 11.06 10.16 1.63 o 2 8 1 157.47 162.38 5.93 o 3 8 1 3.36 1.94 1.61 o 4 8 1 548.98 459.11 65.42 o 5 8 1 2.80 2.62 2.12 o 6 8 1 45.98 44.79 4.89 o -6 9 1 61.32 64.28 5.58 o -5 9 1 41.65 38.78 3.71 o -4 9 1 136.76 137.68 6.96 o -3 9 1 89.37 99.02 4.66 o -2 9 1 58.08 64.39 3.62 o -1 9 1 84.88 90.42 4.36 o 0 9 1 109.09 114.10 10.34 o 1 9 1 3.58 2.26 1.78 o 2 9 1 292.51 326.10 10.33 o 3 9 1 50.63 51.41 3.32 o 4 9 1 52.05 40.98 10.44 o 5 9 1 76.51 86.11 9.53 o -5 10 1 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4095.44 113.78 o 1 1 2 8.50 6.81 1.11 o 2 1 2 2298.93 2203.01 53.88 o 3 1 2 199.19 197.33 6.67 o 4 1 2 456.32 473.02 14.11 o 5 1 2 189.16 205.38 7.33 o 6 1 2 10.54 8.40 1.87 o 7 1 2 25.88 26.00 2.65 o 8 1 2 0.79 1.78 2.58 o -8 2 2 0.16 3.49 3.05 o -7 2 2 65.74 71.13 5.26 o -6 2 2 157.29 146.22 6.58 o -5 2 2 884.10 883.84 20.57 o -4 2 2 67.29 74.92 4.44 o -3 2 2 75.45 74.23 3.81 o -2 2 2 803.48 890.15 48.75 o -1 2 2 1924.50 1806.00 55.56 o 0 2 2 1617.96 1671.30 38.73 o 1 2 2 67.01 62.07 2.20 o 2 2 2 31.52 28.60 2.18 o 3 2 2 1818.81 1939.54 59.72 o 4 2 2 13.99 14.48 2.44 o 5 2 2 72.78 62.97 3.90 o 6 2 2 24.95 26.69 2.83 o 7 2 2 62.71 65.37 4.40 o 8 2 2 80.44 82.07 5.39 o -8 3 2 6.42 4.39 3.17 o -7 3 2 280.26 287.48 11.29 o -6 3 2 2.25 2.63 1.83 o -5 3 2 91.70 91.79 7.50 o -4 3 2 23.79 25.85 2.32 o -3 3 2 487.23 479.72 16.15 o -2 3 2 483.30 501.51 14.23 o -1 3 2 337.53 344.59 10.58 o 0 3 2 1439.89 1558.23 36.29 o 1 3 2 8613.52 8348.18 173.47 o 2 3 2 66.56 64.20 2.53 o 3 3 2 0.05 0.66 1.29 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o -6 6 2 223.93 235.28 8.73 o -5 6 2 6.62 4.30 1.70 o -4 6 2 15.86 12.90 2.42 o -3 6 2 165.37 176.45 5.78 o -2 6 2 463.56 458.22 14.19 o -1 6 2 86.44 90.01 3.97 o 0 6 2 564.88 535.21 16.14 o 1 6 2 238.32 236.87 8.32 o 2 6 2 786.33 714.67 21.44 o 3 6 2 23.79 21.17 1.81 o 4 6 2 20.94 16.53 4.71 o 5 6 2 7.71 6.02 1.72 o 6 6 2 4.06 3.18 2.18 o 7 6 2 0.62 2.61 3.00 o -7 7 2 11.44 6.72 2.76 o -6 7 2 33.59 26.56 5.28 o -5 7 2 19.02 18.70 2.22 o -4 7 2 12.74 13.71 1.93 o -3 7 2 66.14 69.48 5.42 o -2 7 2 39.21 42.41 3.03 o -1 7 2 0.23 1.11 1.39 o 0 7 2 453.90 446.59 16.79 o 1 7 2 1320.18 1283.39 36.92 o 2 7 2 53.96 52.02 3.21 o 3 7 2 15.95 13.72 1.75 o 4 7 2 135.56 108.69 28.96 o 5 7 2 13.61 12.09 2.46 o 6 7 2 0.04 0.03 2.95 o -6 8 2 0.05 0.06 2.60 o -5 8 2 525.75 348.02 158.83 o -4 8 2 2.05 1.48 1.70 o -3 8 2 70.13 67.55 9.91 o -2 8 2 36.75 37.08 2.62 o -1 8 2 375.40 382.92 13.13 o 0 8 2 13.18 13.92 2.24 o 1 8 2 7.35 6.31 1.86 o 2 8 2 6.09 6.16 1.71 o 3 8 2 109.98 115.05 5.85 o 4 8 2 5.89 6.82 2.21 o 5 8 2 65.04 75.86 5.18 o 6 8 2 0.00 0.17 2.72 o -5 9 2 65.80 60.75 5.70 o -4 9 2 6.20 3.40 2.23 o -3 9 2 175.67 106.82 41.55 o -2 9 2 42.82 39.88 2.80 o -1 9 2 0.37 1.64 2.40 o 0 9 2 272.01 284.80 13.37 o 1 9 2 146.40 143.23 7.24 o 2 9 2 22.11 25.55 2.49 o 3 9 2 95.34 94.45 5.32 o 4 9 2 1.28 -0.38 2.00 o 5 9 2 69.70 54.50 23.64 o -5 10 2 0.08 -1.75 2.86 o -4 10 2 5.09 3.15 2.35 o -3 10 2 13.05 12.11 3.36 o -2 10 2 79.45 79.10 5.12 o -1 10 2 68.78 67.16 4.60 o 0 10 2 323.77 348.61 26.93 o 1 10 2 13.34 13.97 2.68 o 2 10 2 167.89 171.91 8.48 o 3 10 2 8.18 6.89 2.49 o 4 10 2 11.28 13.66 2.98 o -3 11 2 1.34 -1.10 2.92 o -2 11 2 71.37 53.64 24.66 o -1 11 2 13.25 14.51 3.04 o 0 11 2 64.49 68.30 6.73 o 1 11 2 3.73 3.42 2.57 o 2 11 2 3.28 2.53 2.37 o 3 11 2 0.93 3.73 2.49 o 0 12 2 5.38 3.51 2.58 o -7 0 3 641.81 628.23 38.07 o -5 0 3 358.11 322.71 38.60 o -3 0 3 242.39 225.44 10.10 o 1 0 3 1574.47 1728.53 93.77 o 3 0 3 287.57 254.75 13.74 o 5 0 3 707.34 686.08 28.41 o 7 0 3 254.31 283.72 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2.67 o -3 4 8 1.92 2.86 2.01 o -2 4 8 63.47 51.50 5.44 o -1 4 8 141.81 138.70 6.76 o 0 4 8 66.24 67.53 3.89 o 1 4 8 8.00 7.43 2.22 o 2 4 8 10.60 7.42 2.53 o -4 5 8 217.77 221.18 8.88 o -3 5 8 30.47 31.40 4.28 o -2 5 8 146.01 154.44 11.07 o -1 5 8 20.07 13.24 7.02 o 0 5 8 208.30 211.63 7.90 o 1 5 8 2.75 0.30 2.08 o 2 5 8 7.05 6.93 2.60 o -3 6 8 6.51 4.39 3.61 o -2 6 8 148.77 144.43 9.75 o -1 6 8 17.60 14.03 3.65 o 0 6 8 9.50 10.86 4.53 o 1 6 8 0.00 -0.22 2.11 o -3 0 9 25.00 21.30 5.40 o -1 0 9 109.50 130.83 7.58 o 1 0 9 5.20 2.85 3.02 o -4 1 9 10.68 6.69 3.46 o -3 1 9 34.26 29.17 4.14 o -2 1 9 12.83 14.95 2.43 o -1 1 9 88.23 98.78 5.01 o 0 1 9 225.80 235.13 14.77 o 1 1 9 89.61 90.37 6.25 o -3 2 9 6.48 1.36 4.34 o -2 2 9 110.94 104.75 5.47 o -1 2 9 68.73 69.96 3.21 o 0 2 9 0.13 -0.63 2.26 o 1 2 9 72.14 73.51 9.76 o -3 3 9 1.75 -0.03 2.25 o -2 3 9 7.43 7.82 3.04 o -1 3 9 5.32 4.21 2.70 o 0 3 9 105.99 101.23 12.06 o 1 3 9 17.93 21.90 5.72 o -2 4 9 100.95 104.66 12.47 o -1 4 9 6.04 4.08 2.78 o 0 4 9 1.71 -0.35 5.23 o