#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103605.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_2103605_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 br0101kdn298sup7.hkl _[local]_cod_data_source_block kdn298 #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 111.19 _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 0 351.76 376.21 18.53 o 4 0 0 16.21 22.64 2.96 o 6 0 0 86.09 87.68 6.60 o 8 0 0 65.66 63.04 8.82 o 1 1 0 218.13 204.04 7.65 o 2 1 0 1672.35 1543.20 50.26 o 3 1 0 4.27 4.69 1.21 o 4 1 0 228.64 213.68 8.49 o 5 1 0 43.56 44.87 3.03 o 6 1 0 111.74 102.23 5.13 o 7 1 0 31.09 36.03 3.06 o 8 1 0 31.31 31.61 4.55 o 0 2 0 2.19 1.70 0.87 o 1 2 0 3479.81 3355.02 84.01 o 2 2 0 811.64 779.86 21.83 o 3 2 0 59.81 49.25 3.38 o 4 2 0 186.88 168.18 8.13 o 5 2 0 552.57 517.62 26.14 o 6 2 0 0.54 0.53 1.72 o 7 2 0 13.56 13.10 2.51 o 8 2 0 0.02 1.39 2.84 o 1 3 0 12362.29 11620.66 339.44 o 2 3 0 266.48 285.81 10.72 o 3 3 0 191.86 178.55 5.98 o 4 3 0 61.41 60.96 2.85 o 5 3 0 23.54 22.43 1.81 o 6 3 0 88.98 63.35 7.48 o 7 3 0 146.39 157.39 11.07 o 8 3 0 0.22 0.00 2.28 o 0 4 0 1026.36 1038.35 50.39 o 1 4 0 898.54 855.38 26.21 o 2 4 0 15.51 18.14 1.62 o 3 4 0 11.09 12.45 1.40 o 4 4 0 49.96 47.81 2.58 o 5 4 0 12.58 11.90 1.53 o 6 4 0 16.18 7.56 4.12 o 7 4 0 0.01 0.21 2.05 o 8 4 0 25.90 26.05 3.66 o 1 5 0 226.35 222.45 7.95 o 2 5 0 1454.38 1350.71 40.18 o 3 5 0 10.97 11.61 1.51 o 4 5 0 84.47 86.09 4.70 o 5 5 0 43.00 42.66 2.62 o 6 5 0 229.77 155.97 57.52 o 7 5 0 0.13 -1.06 2.04 o 8 5 0 58.85 68.51 7.03 o 0 6 0 2595.66 2601.15 124.27 o 1 6 0 642.10 632.12 20.19 o 2 6 0 66.81 66.96 3.69 o 3 6 0 0.85 1.39 1.21 o 4 6 0 115.09 120.61 5.22 o 5 6 0 201.45 140.38 26.38 o 6 6 0 64.17 44.28 21.26 o 7 6 0 0.80 3.64 3.49 o 1 7 0 295.65 306.63 10.94 o 2 7 0 126.39 125.83 5.78 o 3 7 0 122.22 119.32 5.14 o 4 7 0 5.26 4.89 1.62 o 5 7 0 0.59 -0.29 1.76 o 6 7 0 0.08 1.28 2.81 o 7 7 0 51.50 60.85 7.89 o 0 8 0 39.51 42.40 5.00 o 1 8 0 236.19 252.46 10.58 o 2 8 0 47.78 39.51 6.71 o 3 8 0 270.31 278.52 11.90 o 4 8 0 24.68 24.18 2.78 o 5 8 0 173.02 108.20 59.69 o 6 8 0 0.16 2.41 4.42 o 1 9 0 72.06 68.37 5.54 o 2 9 0 61.94 60.99 4.18 o 3 9 0 24.59 27.37 2.97 o 4 9 0 3.81 1.46 2.22 o 5 9 0 10.36 7.59 3.02 o 6 9 0 6.29 7.75 4.15 o 0 10 0 401.77 422.93 24.34 o 1 10 0 5.75 4.91 2.56 o 2 10 0 1.43 -0.15 1.92 o 3 10 0 31.87 37.20 3.47 o 4 10 0 25.47 26.78 3.63 o 5 10 0 0.01 0.52 3.39 o 1 11 0 7.29 8.08 3.04 o 2 11 0 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2.85 o 7 6 1 47.91 50.83 5.97 o -7 7 1 86.59 101.72 9.03 o -6 7 1 3.93 1.65 1.98 o -5 7 1 1.56 -0.14 1.82 o -4 7 1 161.10 133.56 12.92 o -3 7 1 244.28 247.61 9.01 o -2 7 1 300.57 308.44 12.17 o -1 7 1 51.21 56.50 3.65 o 0 7 1 106.30 105.48 5.66 o 1 7 1 283.36 277.49 10.07 o 2 7 1 66.77 65.32 3.07 o 3 7 1 75.21 77.12 4.50 o 4 7 1 1.41 2.18 1.69 o 5 7 1 35.17 36.89 3.86 o 6 7 1 85.76 92.15 8.10 o 7 7 1 27.13 26.44 4.60 o -6 8 1 45.73 33.12 15.68 o -5 8 1 5.50 5.17 2.44 o -4 8 1 1.53 2.74 1.59 o -3 8 1 1.58 1.31 1.53 o -2 8 1 469.46 449.86 23.25 o -1 8 1 2.60 2.74 1.53 o 0 8 1 9.09 8.93 2.03 o 1 8 1 10.14 8.05 1.70 o 2 8 1 123.91 123.22 5.69 o 3 8 1 4.00 3.72 1.85 o 4 8 1 382.31 327.55 36.65 o 5 8 1 2.71 1.33 2.36 o 6 8 1 25.33 29.14 4.95 o -6 9 1 41.42 50.97 6.33 o -5 9 1 36.35 35.98 4.13 o -4 9 1 108.46 114.00 7.35 o -3 9 1 69.04 82.17 5.03 o -2 9 1 46.91 51.32 3.83 o -1 9 1 68.03 71.14 4.51 o 0 9 1 85.42 85.67 6.11 o 1 9 1 2.38 2.22 1.90 o 2 9 1 225.77 235.48 9.25 o 3 9 1 40.47 46.28 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0 8 2 12.25 12.19 2.57 o 1 8 2 4.00 5.63 2.24 o 2 8 2 4.75 2.51 1.73 o 3 8 2 85.42 85.30 4.97 o 4 8 2 3.21 4.08 2.57 o 5 8 2 44.14 50.83 4.69 o 6 8 2 0.09 -0.28 2.99 o -5 9 2 49.69 46.50 4.66 o -4 9 2 3.89 1.60 2.00 o -3 9 2 143.89 96.18 36.87 o -2 9 2 39.27 39.13 3.34 o -1 9 2 0.07 0.18 1.96 o 0 9 2 208.67 224.84 11.89 o 1 9 2 110.61 110.73 7.34 o 2 9 2 16.07 16.17 2.57 o 3 9 2 66.00 60.66 5.01 o 4 9 2 1.63 0.10 2.78 o 5 9 2 41.43 31.09 13.09 o -5 10 2 0.22 0.44 2.85 o -4 10 2 3.92 4.76 2.92 o -3 10 2 9.41 5.81 3.52 o -2 10 2 63.95 63.63 5.43 o -1 10 2 53.97 57.69 5.24 o 0 10 2 248.36 276.14 14.30 o 1 10 2 10.46 9.74 2.83 o 2 10 2 108.33 118.93 8.02 o 3 10 2 5.70 3.48 2.58 o 4 10 2 7.19 8.41 3.07 o -3 11 2 2.07 1.29 3.31 o -2 11 2 57.45 41.03 20.57 o -1 11 2 10.36 17.03 3.72 o 0 11 2 45.44 48.31 5.16 o 1 11 2 2.80 2.23 2.80 o 2 11 2 2.88 4.23 2.81 o 3 11 2 0.48 4.30 2.83 o -1 12 2 18.30 18.60 4.04 o 0 12 2 2.89 0.89 3.10 o -7 0 3 531.29 479.26 36.49 o -5 0 3 344.63 293.18 45.53 o -3 0 3 252.69 249.82 13.38 o 1 0 3 1445.65 1445.27 97.65 o 3 0 3 221.51 224.23 12.77 o 5 0 3 414.99 416.93 22.26 o 7 0 3 146.55 172.98 11.55 o -8 1 3 40.66 44.03 5.89 o -7 1 3 0.66 0.12 2.65 o -6 1 3 0.65 0.02 1.83 o -5 1 3 832.68 870.11 34.55 o -4 1 3 228.71 246.73 11.30 o -3 1 3 138.83 134.06 8.05 o -2 1 3 35.26 41.14 2.31 o -1 1 3 178.38 194.87 7.80 o 0 1 3 1085.80 1254.61 84.95 o 1 1 3 182.11 166.12 7.84 o 2 1 3 669.58 703.47 19.69 o 3 1 3 45.82 49.78 3.24 o 4 1 3 0.11 -0.38 1.30 o 5 1 3 681.04 685.24 24.23 o 6 1 3 37.23 41.21 3.38 o 7 1 3 15.92 17.06 3.04 o -8 2 3 32.69 26.08 6.45 o -7 2 3 3.86 3.96 3.71 o -6 2 3 109.60 109.67 6.73 o -5 2 3 77.54 91.39 7.20 o -4 2 3 794.80 721.42 28.71 o -3 2 3 70.28 69.40 7.53 o -2 2 3 2461.29 2562.97 117.74 o -1 2 3 609.60 596.70 21.16 o 0 2 3 3.43 2.63 1.18 o 1 2 3 92.38 99.40 6.68 o 2 2 3 22.05 16.13 1.41 o 3 2 3 150.06 149.98 6.46 o 4 2 3 414.17 436.75 29.34 o 5 2 3 31.31 36.18 3.51 o 6 2 3 407.03 412.38 18.06 o 7 2 3 1.87 -0.42 2.16 o -8 3 3 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