#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2007994.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_2007994_Fobs loop_ _publ_author_name 'Bemm, U.' '\"Ostmark, H.' _publ_section_title ; 1,1-Diamino-2,2-dinitroethylene: a Novel Energetic Material with Infinite Layers in Two Dimensions ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1997 _journal_page_last 1999 _journal_volume 54 _journal_year 1998 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_data_source_file os1020sup2.hkl _[local]_cod_data_source_block FOX7 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 1244.64 1179.27 11.44 o 4 0 0 2045.39 2443.17 12.58 o 6 0 0 433.62 423.47 3.81 o 8 0 0 0.58 0.75 1.70 o 1 1 0 25.31 26.88 2.30 o 2 1 0 980.33 991.99 13.84 o 3 1 0 801.38 772.77 17.34 o 4 1 0 87.43 91.42 1.34 o 5 1 0 36.96 38.53 0.99 o 6 1 0 84.98 79.03 1.37 o 7 1 0 22.77 17.14 1.08 o 8 1 0 2.81 4.54 1.27 o 1 2 0 806.28 779.52 12.68 o 2 2 0 1067.11 1148.40 13.78 o 3 2 0 264.20 284.89 1.93 o 4 2 0 4.84 2.22 0.61 o 5 2 0 94.31 95.57 1.26 o 6 2 0 16.72 19.98 0.93 o 7 2 0 0.00 -0.12 0.80 o 8 2 0 93.69 90.92 1.75 o 1 3 0 94.78 93.90 0.94 o 2 3 0 2.31 4.06 0.48 o 3 3 0 1094.46 1124.16 6.30 o 4 3 0 42.96 43.82 0.79 o 5 3 0 119.42 120.71 1.17 o 6 3 0 26.24 25.14 1.04 o 7 3 0 8.38 6.12 0.97 o 0 4 0 1.77 2.92 0.60 o 1 4 0 66.97 75.09 0.96 o 2 4 0 99.53 90.65 1.47 o 3 4 0 24.33 23.65 0.61 o 4 4 0 54.65 57.08 0.83 o 5 4 0 100.69 97.92 1.17 o 6 4 0 20.64 18.28 0.75 o 7 4 0 116.56 105.10 15.58 o 1 5 0 29.84 29.73 0.64 o 2 5 0 0.34 0.40 0.58 o 3 5 0 16.32 15.89 0.65 o 4 5 0 23.69 24.42 0.84 o 5 5 0 126.28 127.85 1.50 o 6 5 0 84.94 80.66 1.35 o 0 6 0 0.86 0.98 0.95 o 1 6 0 151.42 150.95 2.18 o 2 6 0 212.43 213.53 1.44 o 3 6 0 126.26 128.71 2.70 o 4 6 0 4.53 4.28 0.67 o 5 6 0 26.90 25.53 0.93 o 1 7 0 0.08 0.77 0.71 o 2 7 0 19.35 16.93 1.04 o 3 7 0 7.05 5.59 0.81 o 4 7 0 57.48 60.50 2.45 o 0 8 0 1.39 2.32 2.04 o 1 8 0 43.76 33.62 1.37 o -7 0 1 293.42 282.23 6.16 o -5 0 1 87.40 76.69 1.61 o -3 0 1 0.58 15.73 8.60 o -1 0 1 1257.74 1020.26 10.06 o 5 0 1 566.55 591.29 5.24 o 7 0 1 557.42 536.59 10.17 o -8 1 1 8.17 7.21 1.32 o -7 1 1 3.34 2.04 0.93 o -6 1 1 73.31 73.01 1.19 o -5 1 1 158.45 146.67 1.38 o -4 1 1 40.37 44.91 0.91 o -3 1 1 12.45 23.78 4.50 o -2 1 1 1148.67 1077.91 8.47 o -1 1 1 1158.44 1034.36 10.34 o 0 1 1 201.59 166.33 1.99 o 1 1 1 589.55 491.35 5.04 o 2 1 1 1.48 5.34 1.15 o 4 1 1 133.84 150.19 1.90 o 5 1 1 61.38 69.08 1.54 o 6 1 1 8.09 7.67 0.92 o 7 1 1 125.86 97.44 1.87 o 8 1 1 3.94 4.10 1.76 o -8 2 1 29.18 26.48 7.02 o -7 2 1 476.43 458.60 3.15 o -6 2 1 237.36 233.63 1.75 o -5 2 1 288.09 290.07 1.85 o -4 2 1 221.47 231.92 2.36 o -3 2 1 99.31 86.83 1.26 o -2 2 1 56.52 48.13 0.96 o -1 2 1 121.76 115.65 1.28 o 1 2 1 146.19 153.69 1.21 o 2 2 1 338.14 299.94 1.77 o 3 2 1 177.19 176.72 1.60 o 4 2 1 344.46 339.50 5.41 o 5 2 1 0.22 0.16 0.61 o 6 2 1 15.69 21.29 1.09 o 7 2 1 7.18 4.91 0.91 o 8 2 1 1.92 1.86 1.30 o -7 3 1 75.27 67.73 1.38 o -6 3 1 282.39 283.81 2.44 o -5 3 1 135.90 135.13 1.32 o -4 3 1 152.30 151.54 1.65 o -3 3 1 490.07 485.31 3.92 o -2 3 1 734.82 705.31 13.44 o -1 3 1 192.69 189.53 2.17 o 0 3 1 22.54 28.08 0.71 o 1 3 1 91.41 97.45 1.79 o 2 3 1 1.36 3.88 0.49 o 3 3 1 58.01 64.12 0.83 o 4 3 1 53.45 57.19 0.84 o 5 3 1 1.26 1.05 0.63 o 6 3 1 3.01 4.45 0.77 o 7 3 1 5.90 4.14 1.25 o -7 4 1 0.18 0.49 1.10 o -6 4 1 122.14 124.87 1.17 o -5 4 1 205.06 213.45 2.59 o -4 4 1 145.72 142.59 1.76 o -3 4 1 0.03 0.71 0.52 o -2 4 1 1562.47 1576.93 17.09 o -1 4 1 5.85 11.64 0.59 o 0 4 1 24.26 23.89 0.62 o 1 4 1 1183.65 1199.20 10.29 o 2 4 1 420.55 423.15 3.75 o 3 4 1 96.20 90.58 0.92 o 4 4 1 23.57 27.29 0.78 o 5 4 1 240.40 247.14 2.98 o 6 4 1 84.06 80.94 1.24 o 7 4 1 45.11 46.91 1.23 o -6 5 1 15.13 16.18 1.00 o -5 5 1 96.29 98.05 0.99 o -4 5 1 2.04 2.18 0.67 o -3 5 1 238.87 245.87 1.62 o -2 5 1 8.00 6.99 0.58 o -1 5 1 6.13 7.14 0.55 o 0 5 1 0.26 0.07 0.55 o 1 5 1 23.02 25.50 0.63 o 2 5 1 28.94 26.58 0.73 o 3 5 1 54.64 54.52 0.80 o 4 5 1 74.15 79.62 0.99 o 5 5 1 33.42 35.39 0.89 o 6 5 1 78.52 80.39 1.38 o -5 6 1 19.81 22.46 1.00 o -4 6 1 86.37 83.83 0.93 o -3 6 1 1.10 1.05 0.67 o -2 6 1 0.31 1.37 0.72 o -1 6 1 20.43 23.76 0.64 o 0 6 1 30.02 28.16 0.73 o 1 6 1 500.78 502.02 3.64 o 2 6 1 223.01 230.77 2.58 o 3 6 1 4.76 3.30 0.78 o 4 6 1 84.41 80.20 1.47 o 5 6 1 412.36 401.33 5.18 o -4 7 1 8.76 6.79 1.00 o -3 7 1 14.63 14.45 0.82 o -2 7 1 2.52 2.08 0.82 o -1 7 1 0.59 0.09 0.64 o 0 7 1 1.83 1.95 0.76 o 1 7 1 25.17 21.06 0.91 o 2 7 1 3.02 1.31 0.93 o 3 7 1 3.45 2.58 0.94 o 4 7 1 116.51 123.42 2.17 o 0 8 1 53.23 50.42 1.41 o 1 8 1 3.22 2.01 1.46 o -8 0 2 249.32 273.82 3.18 o -6 0 2 587.53 592.68 7.23 o -4 0 2 14.84 11.73 0.89 o -2 0 2 421.44 426.79 14.05 o 0 0 2 442.37 406.71 6.74 o 4 0 2 210.40 179.06 4.20 o -8 1 2 41.35 53.24 1.39 o -7 1 2 26.83 27.86 1.06 o -6 1 2 133.84 132.02 1.33 o -5 1 2 35.81 34.71 0.85 o -4 1 2 109.57 107.62 1.12 o -3 1 2 47.08 37.48 0.78 o -2 1 2 1857.72 1741.91 18.09 o -1 1 2 0.96 2.47 0.59 o 0 1 2 980.51 896.13 14.21 o 1 1 2 85.89 64.60 1.24 o 2 1 2 728.90 688.59 27.75 o 3 1 2 317.65 302.24 3.17 o 4 1 2 248.81 267.78 2.43 o 5 1 2 0.35 0.22 0.73 o 6 1 2 58.33 58.40 1.73 o 7 1 2 7.14 4.79 1.52 o 8 1 2 12.27 7.82 2.60 o -8 2 2 0.04 0.25 1.16 o -7 2 2 87.90 80.24 1.30 o -6 2 2 223.52 217.98 1.56 o -5 2 2 427.21 423.00 3.50 o -4 2 2 897.76 897.61 7.27 o -3 2 2 61.97 58.53 0.94 o -2 2 2 2339.41 2411.67 28.34 o -1 2 2 48.78 60.38 5.20 o 1 2 2 3037.26 2985.90 81.97 o 2 2 2 537.62 541.47 6.25 o 3 2 2 124.00 131.45 1.31 o 4 2 2 246.33 264.19 6.80 o 5 2 2 0.00 0.74 0.75 o 6 2 2 200.25 177.28 2.24 o 7 2 2 242.63 224.08 3.71 o 8 2 2 10.09 10.54 1.77 o -7 3 2 0.94 1.54 1.02 o -6 3 2 6.48 6.91 0.88 o -5 3 2 199.93 198.14 1.45 o -4 3 2 3.21 2.97 0.61 o -3 3 2 2.34 3.92 0.49 o -2 3 2 282.48 290.62 1.63 o -1 3 2 7.22 7.57 0.48 o 0 3 2 27.69 24.91 0.61 o 1 3 2 159.26 159.41 1.57 o 2 3 2 108.96 114.77 1.07 o 3 3 2 216.11 218.34 2.42 o 4 3 2 128.35 139.67 1.25 o 5 3 2 6.61 8.22 0.83 o 6 3 2 59.97 63.37 1.34 o 7 3 2 20.70 19.60 1.36 o -7 4 2 288.68 282.52 3.74 o -6 4 2 419.52 414.15 2.76 o -5 4 2 2.19 3.30 0.66 o -4 4 2 0.05 0.20 0.52 o -3 4 2 138.92 139.91 1.17 o -2 4 2 101.69 104.06 2.44 o -1 4 2 31.04 39.00 1.11 o 0 4 2 1389.56 1406.77 18.00 o 1 4 2 1561.15 1557.17 13.68 o 2 4 2 117.97 123.24 1.25 o 3 4 2 15.50 17.84 0.77 o 4 4 2 1.32 1.81 0.55 o 5 4 2 469.40 457.26 6.32 o 6 4 2 1.00 0.91 0.99 o 7 4 2 0.04 -0.34 1.23 o -6 5 2 48.61 49.08 1.68 o -5 5 2 15.56 15.06 0.87 o -4 5 2 97.47 101.14 1.04 o -3 5 2 402.41 415.66 3.19 o -2 5 2 132.06 139.42 2.00 o -1 5 2 0.71 0.96 0.62 o 0 5 2 0.10 0.19 0.61 o 1 5 2 2.92 2.73 0.56 o 2 5 2 40.65 44.29 0.79 o 3 5 2 1.27 2.53 0.62 o 4 5 2 212.85 224.61 2.48 o 5 5 2 8.50 8.83 0.89 o 6 5 2 14.04 12.83 1.15 o -5 6 2 22.03 19.32 1.06 o -4 6 2 13.05 12.13 0.81 o -3 6 2 4.87 5.53 0.74 o -2 6 2 1.07 0.86 0.67 o -1 6 2 5.97 5.81 0.62 o 0 6 2 45.07 46.86 0.83 o 1 6 2 17.71 19.79 0.71 o 2 6 2 92.90 91.98 1.43 o 3 6 2 149.06 153.07 1.61 o 4 6 2 52.10 54.59 1.20 o 5 6 2 5.05 3.90 0.96 o -4 7 2 6.10 5.58 1.19 o -3 7 2 214.65 213.17 2.57 o -2 7 2 10.92 9.19 0.80 o -1 7 2 0.00 0.31 0.72 o 0 7 2 0.01 0.27 0.71 o 1 7 2 2.19 1.14 1.05 o 2 7 2 1.56 1.53 0.93 o 3 7 2 4.25 3.90 1.02 o 4 7 2 65.90 63.89 2.14 o -7 0 3 21.41 23.85 1.36 o -5 0 3 1457.21 1500.20 5.09 o -3 0 3 234.32 255.65 9.49 o -1 0 3 68.45 118.26 1.85 o 3 0 3 37.96 35.61 1.85 o -8 1 3 74.68 81.18 1.33 o -7 1 3 62.51 65.94 1.15 o -6 1 3 13.04 15.40 1.90 o -5 1 3 936.98 937.57 4.41 o -4 1 3 26.44 29.28 0.75 o -3 1 3 105.19 97.70 1.57 o -2 1 3 1247.80 1195.55 13.27 o -1 1 3 1203.25 1190.49 6.85 o 0 1 3 763.32 691.60 2.99 o 1 1 3 17.00 24.31 0.94 o 2 1 3 122.91 118.79 1.50 o 3 1 3 281.71 274.97 2.95 o 4 1 3 296.98 305.57 3.26 o 5 1 3 43.27 43.65 1.72 o 6 1 3 1.13 1.41 1.18 o 7 1 3 52.09 43.23 2.65 o -8 2 3 66.66 72.16 1.59 o -7 2 3 0.50 0.18 0.95 o -6 2 3 1195.00 1247.96 8.42 o -5 2 3 90.15 96.28 1.13 o -4 2 3 6.95 7.16 0.54 o -3 2 3 99.03 104.02 1.06 o -2 2 3 1593.01 1722.95 15.40 o -1 2 3 463.47 461.55 6.24 o 0 2 3 29.80 27.98 0.68 o 1 2 3 2604.93 2751.05 53.11 o 2 2 3 8.04 12.66 1.38 o 3 2 3 739.07 730.01 16.25 o 4 2 3 16.39 13.21 0.83 o 5 2 3 1051.48 1032.72 5.83 o 6 2 3 26.23 17.84 1.64 o 7 2 3 76.60 75.05 2.73 o 8 2 3 53.97 46.39 3.82 o -7 3 3 1.21 1.64 0.92 o -6 3 3 9.89 9.95 0.78 o -5 3 3 180.08 179.95 2.20 o -4 3 3 90.54 89.92 1.07 o -3 3 3 99.11 103.83 2.33 o -2 3 3 145.91 126.05 2.00 o -1 3 3 115.03 114.08 1.27 o 0 3 3 31.11 32.68 0.72 o 1 3 3 177.08 177.08 2.48 o 2 3 3 5.35 3.67 0.57 o 3 3 3 280.44 289.13 3.70 o 4 3 3 356.54 359.34 4.94 o 5 3 3 16.32 16.39 1.12 o 6 3 3 42.78 37.92 1.31 o 7 3 3 53.38 46.80 1.77 o -7 4 3 69.75 68.87 1.36 o -6 4 3 60.48 60.58 1.20 o -5 4 3 69.19 68.61 0.99 o -4 4 3 567.93 556.00 16.29 o -3 4 3 0.03 0.39 0.67 o -2 4 3 12.93 11.30 0.53 o -1 4 3 43.64 44.52 0.68 o 0 4 3 2169.29 2185.49 29.98 o 1 4 3 2.46 2.19 0.44 o 2 4 3 568.56 553.46 5.74 o 3 4 3 5.61 6.33 0.63 o 4 4 3 6.50 10.01 0.72 o 5 4 3 123.05 129.02 1.49 o 6 4 3 89.85 86.59 2.08 o 7 4 3 21.28 16.40 1.77 o -6 5 3 6.50 6.12 0.94 o -5 5 3 7.57 7.57 0.75 o -4 5 3 14.63 14.71 0.69 o -3 5 3 49.91 51.80 0.73 o -2 5 3 72.33 73.58 1.23 o -1 5 3 5.13 6.47 0.65 o 0 5 3 7.45 7.49 0.55 o 1 5 3 252.91 267.71 2.95 o 2 5 3 25.43 26.73 0.67 o 3 5 3 0.11 1.04 0.58 o 4 5 3 102.69 103.23 2.19 o 5 5 3 116.28 114.32 1.38 o 6 5 3 73.14 61.18 18.10 o -5 6 3 0.06 0.15 0.90 o -4 6 3 41.62 42.00 1.04 o -3 6 3 25.79 26.07 0.82 o -2 6 3 195.54 202.62 2.27 o -1 6 3 3.90 4.40 0.65 o 0 6 3 45.70 44.94 0.84 o 1 6 3 10.10 8.77 0.71 o 2 6 3 75.34 80.17 2.95 o 3 6 3 14.04 12.94 0.90 o 4 6 3 276.50 294.16 5.11 o 5 6 3 0.33 -0.09 1.09 o -3 7 3 22.54 18.93 0.90 o -2 7 3 32.79 31.94 1.00 o -1 7 3 4.11 2.78 0.78 o 0 7 3 7.97 7.95 0.80 o 1 7 3 5.82 4.66 0.79 o 2 7 3 13.57 13.46 1.21 o 3 7 3 1.10 1.50 0.86 o -8 0 4 22.40 20.98 1.82 o -6 0 4 2890.00 2972.68 27.09 o -4 0 4 28.79 25.06 0.90 o 0 0 4 1132.06 1058.30 4.89 o 2 0 4 0.02 45.46 1.55 o 4 0 4 102.98 102.41 3.41 o -8 1 4 107.77 117.00 1.80 o -7 1 4 41.94 42.98 0.93 o -6 1 4 52.12 51.00 0.93 o -5 1 4 11.49 12.48 0.81 o -4 1 4 9.61 10.98 0.64 o -3 1 4 262.23 285.60 1.53 o -2 1 4 110.84 111.04 1.10 o -1 1 4 145.14 130.77 1.27 o 0 1 4 8.73 14.68 0.63 o 1 1 4 1.67 1.04 0.42 o 2 1 4 43.73 52.76 1.01 o 3 1 4 6.80 8.28 0.66 o 4 1 4 247.47 244.93 2.87 o 5 1 4 16.66 16.76 1.40 o 6 1 4 1.37 3.37 1.33 o -7 2 4 26.96 29.34 1.13 o -6 2 4 235.71 243.97 2.98 o -5 2 4 644.83 654.05 3.42 o -4 2 4 246.92 240.29 3.20 o -3 2 4 57.03 59.11 0.81 o -2 2 4 244.84 268.43 5.54 o -1 2 4 0.45 1.55 0.51 o 0 2 4 315.87 321.46 3.14 o 1 2 4 264.01 309.89 3.24 o 2 2 4 941.00 977.06 8.30 o 3 2 4 22.99 22.05 0.72 o 4 2 4 13.40 15.63 1.60 o 5 2 4 194.97 190.31 2.33 o 6 2 4 3.07 2.53 1.43 o 7 2 4 122.55 103.47 2.37 o -7 3 4 9.62 9.57 1.05 o -6 3 4 5.09 5.23 0.77 o -5 3 4 101.87 102.25 1.03 o -4 3 4 166.88 174.65 1.62 o -3 3 4 393.63 424.54 3.98 o -2 3 4 668.10 654.65 6.12 o -1 3 4 591.71 599.74 2.12 o 0 3 4 632.60 634.66 5.88 o 1 3 4 84.91 92.05 1.42 o 2 3 4 94.28 99.47 1.22 o 3 3 4 520.16 514.63 5.56 o 4 3 4 50.46 49.36 1.47 o 5 3 4 65.41 66.77 1.57 o 6 3 4 31.47 29.85 1.60 o 7 3 4 6.63 4.08 1.26 o -6 4 4 3.74 3.09 1.00 o -5 4 4 59.49 62.19 1.01 o -4 4 4 194.98 195.20 2.72 o -3 4 4 45.81 48.38 0.84 o -2 4 4 105.17 104.10 2.00 o -1 4 4 100.27 99.57 0.94 o 0 4 4 337.88 331.10 1.40 o 1 4 4 0.22 0.75 0.42 o 2 4 4 2.92 3.01 0.64 o 3 4 4 442.64 453.73 6.00 o 4 4 4 577.48 605.41 6.88 o 5 4 4 135.86 137.08 1.67 o 6 4 4 102.46 99.66 1.75 o -6 5 4 6.06 5.95 0.98 o -5 5 4 31.32 32.68 1.01 o -4 5 4 13.15 13.60 0.82 o -3 5 4 49.96 51.38 1.08 o -2 5 4 2.35 2.32 0.53 o -1 5 4 42.87 42.02 0.71 o 0 5 4 7.45 8.81 0.61 o 1 5 4 54.43 54.10 0.86 o 2 5 4 1.29 1.16 0.58 o 3 5 4 114.83 116.85 1.23 o 4 5 4 44.85 45.64 1.04 o 5 5 4 21.97 20.89 1.09 o 6 5 4 8.01 7.05 2.79 o -5 6 4 47.70 48.64 1.11 o -4 6 4 186.85 196.78 2.55 o -3 6 4 22.27 21.55 0.72 o -2 6 4 0.14 0.47 0.71 o -1 6 4 56.92 61.28 0.84 o 0 6 4 595.50 600.28 6.46 o 1 6 4 152.28 151.60 2.21 o 2 6 4 31.77 32.77 0.87 o 3 6 4 45.37 43.79 1.08 o 4 6 4 150.34 154.89 2.32 o 5 6 4 2.16 2.17 1.18 o -3 7 4 10.95 9.28 1.04 o -2 7 4 28.39 24.18 0.92 o -1 7 4 2.44 2.95 0.82 o 0 7 4 11.53 10.91 0.90 o 1 7 4 85.93 85.48 1.03 o 2 7 4 27.99 25.13 0.97 o 3 7 4 6.46 5.08 1.20 o -7 0 5 34.70 35.53 2.28 o -5 0 5 393.83 411.69 2.58 o -3 0 5 87.47 93.93 2.83 o -1 0 5 211.42 265.44 7.35 o 3 0 5 172.04 156.30 3.28 o -7 1 5 14.86 17.50 1.06 o -6 1 5 86.28 85.32 1.83 o -5 1 5 235.23 229.96 3.06 o -4 1 5 344.31 335.68 6.38 o -3 1 5 577.64 691.44 8.80 o -2 1 5 608.03 644.09 9.41 o -1 1 5 121.05 115.57 2.33 o 0 1 5 226.40 197.86 1.55 o 1 1 5 256.23 251.90 1.66 o 2 1 5 23.03 28.51 0.80 o 3 1 5 130.93 122.98 1.59 o 4 1 5 42.31 36.31 1.29 o 5 1 5 68.58 64.36 1.82 o 6 1 5 47.19 50.03 2.35 o -7 2 5 1.06 2.09 1.00 o -6 2 5 189.53 191.98 1.41 o -5 2 5 3.00 3.14 0.64 o -4 2 5 16.06 17.04 0.70 o -3 2 5 0.74 1.94 0.55 o -2 2 5 439.70 419.43 4.92 o -1 2 5 10.02 16.84 1.08 o 0 2 5 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