#------------------------------------------------------------------------------ #$Date: 2016-04-07 01:59:18 +0300 (Thu, 07 Apr 2016) $ #$Revision: 181931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/32/40/4324072.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4324072 _exptl_crystal_F_000 856.00 _cod_data_source_file ic951635f_2.hkl _cod_data_source_block rje69 #BEGIN Tags that were not found in dictionaries: _shelx_title ' rje69 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.62 _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 22227.40 21276.28 183.58 o 4 0 0 955.37 972.02 28.27 o 6 0 0 946.58 992.91 39.17 o 8 0 0 2916.22 3338.93 84.90 o 1 1 0 4038.78 3794.30 42.33 o 2 1 0 531.56 661.84 16.96 o 3 1 0 11121.67 10755.99 118.63 o 4 1 0 27695.60 26966.16 272.90 o 5 1 0 14640.84 14670.21 183.47 o 6 1 0 16842.61 17278.45 222.58 o 7 1 0 3578.33 3762.63 82.72 o 8 1 0 4100.89 4265.02 97.46 o 9 1 0 1218.77 1326.47 63.27 o 0 2 0 15401.90 14526.52 120.63 o 1 2 0 22825.95 22602.94 194.00 o 2 2 0 2645.50 2630.76 47.76 o 3 2 0 19896.58 18815.51 192.34 o 4 2 0 1248.45 1272.13 34.69 o 5 2 0 5475.35 5466.13 86.47 o 6 2 0 26.91 45.15 22.95 o 7 2 0 3355.26 3518.97 79.68 o 8 2 0 353.21 364.29 23.33 o 9 2 0 2726.27 2831.17 86.74 o 1 3 0 10153.75 10130.47 105.91 o 2 3 0 1412.75 1350.11 43.78 o 3 3 0 14801.31 14459.23 159.79 o 4 3 0 2531.98 2574.40 51.75 o 5 3 0 6482.53 6646.77 101.35 o 6 3 0 556.90 568.83 25.22 o 7 3 0 2728.51 2918.52 75.09 o 8 3 0 587.26 555.21 24.47 o 9 3 0 2171.09 2412.38 82.17 o 0 4 0 8974.08 8899.54 103.18 o 1 4 0 1726.82 1813.89 58.15 o 2 4 0 2345.98 2315.37 61.60 o 3 4 0 96.56 93.69 9.41 o 4 4 0 1426.44 1340.59 40.34 o 5 4 0 156.23 185.13 13.17 o 6 4 0 3.51 -50.41 23.70 o 7 4 0 22.02 8.28 29.72 o 8 4 0 212.09 214.48 19.57 o 1 5 0 102.47 108.36 9.78 o 2 5 0 1946.56 1910.34 45.66 o 3 5 0 174.21 182.88 12.04 o 4 5 0 472.02 420.86 20.70 o 5 5 0 7.42 43.26 24.83 o 6 5 0 1602.09 1644.23 57.28 o 7 5 0 16.42 53.80 31.98 o 8 5 0 36.66 60.57 21.07 o 0 6 0 606.19 568.20 23.72 o 1 6 0 38.78 37.62 23.70 o 2 6 0 1288.08 1184.16 41.08 o 3 6 0 29.74 27.84 11.66 o 4 6 0 962.94 942.73 43.69 o 5 6 0 1.91 -3.01 28.22 o 6 6 0 12.69 59.44 33.86 o 7 6 0 119.13 95.94 19.56 o 1 7 0 136.49 129.44 14.30 o 2 7 0 64.23 92.18 13.92 o 3 7 0 2451.93 2313.88 62.63 o 4 7 0 1233.59 1249.56 53.49 o 5 7 0 4487.36 4523.96 143.24 o 6 7 0 816.94 837.33 38.78 o 7 7 0 1316.78 1353.67 67.80 o 0 8 0 1113.04 1115.73 52.36 o 1 8 0 17743.50 16161.38 217.57 o 2 8 0 142.66 175.34 18.06 o 3 8 0 852.59 869.81 35.39 o 4 8 0 4.92 50.03 32.73 o 5 8 0 172.47 188.13 21.07 o 6 8 0 42.53 78.63 40.25 o 1 9 0 222.74 249.48 20.32 o 2 9 0 690.57 595.19 28.23 o 3 9 0 2952.62 2887.37 84.13 o 4 9 0 6880.98 6881.24 186.66 o 5 9 0 3794.04 3581.96 104.19 o 0 10 0 9745.52 9569.41 198.56 o 1 10 0 70.05 86.53 21.44 o 2 10 0 9295.84 8438.30 195.03 o 3 10 0 100.32 87.29 23.33 o -9 0 1 1507.53 1732.59 48.18 o -7 0 1 60.33 57.65 23.89 o -5 0 1 7808.29 8070.07 100.54 o -3 0 1 27417.57 25628.89 188.61 o -1 0 1 125362.39 111349.18 816.47 o 1 0 1 59049.08 60997.20 511.80 o 3 0 1 1949.28 1842.12 33.64 o 5 0 1 399.41 385.09 18.07 o 7 0 1 1323.98 1330.74 50.49 o 9 0 1 8269.18 9318.07 166.41 o -9 1 1 2922.08 3318.41 118.64 o -8 1 1 3919.49 4110.76 193.39 o -7 1 1 11535.57 11867.62 200.30 o -6 1 1 8412.55 8531.75 218.90 o -5 1 1 14766.77 14101.25 131.21 o -4 1 1 9200.98 8627.23 95.31 o -3 1 1 22417.20 21327.49 163.84 o -2 1 1 332.55 314.87 16.20 o -1 1 1 1229.90 1108.04 31.44 o 0 1 1 2265.23 2401.86 36.75 o 1 1 1 12268.50 12282.70 107.59 o 2 1 1 1147.05 1184.31 22.66 o 3 1 1 16749.97 16298.87 167.76 o 4 1 1 26042.55 26013.75 265.19 o 5 1 1 31831.36 32092.30 349.51 o 6 1 1 7043.56 6992.56 109.33 o 7 1 1 3331.05 3458.97 79.30 o 8 1 1 1203.67 1247.49 55.37 o 9 1 1 861.98 910.75 40.29 o -9 2 1 150.83 168.36 14.76 o -8 2 1 2508.54 2810.70 55.96 o -7 2 1 40.91 32.10 11.93 o -6 2 1 380.96 382.39 26.54 o -5 2 1 1065.52 1108.92 36.55 o -4 2 1 22908.13 22232.20 180.84 o -3 2 1 1705.91 1637.82 50.98 o -2 2 1 23092.78 22170.48 172.30 o -1 2 1 3712.92 3426.51 67.52 o 0 2 1 59916.87 59309.77 437.24 o 1 2 1 156.25 219.07 17.69 o 2 2 1 24033.27 24110.21 214.84 o 3 2 1 1749.52 1898.73 37.76 o 4 2 1 6599.83 6772.75 100.84 o 5 2 1 36.48 38.00 10.16 o 6 2 1 1944.85 2128.47 56.19 o 7 2 1 593.96 593.66 27.48 o 8 2 1 5021.40 5331.28 110.78 o 9 2 1 364.22 351.86 23.71 o -9 3 1 470.96 529.81 51.37 o -8 3 1 4421.18 4880.04 189.86 o -7 3 1 399.75 394.82 57.58 o -6 3 1 2411.17 2297.03 43.29 o -5 3 1 538.49 522.01 33.32 o -4 3 1 6054.92 5573.65 94.98 o -3 3 1 1650.11 1630.06 55.86 o -2 3 1 14780.43 14205.88 133.05 o -1 3 1 129.50 113.65 14.30 o 0 3 1 15869.79 15349.06 137.58 o 1 3 1 2403.17 2357.31 47.33 o 2 3 1 17189.01 17560.59 170.76 o 3 3 1 1847.44 1974.10 40.77 o 4 3 1 8401.06 8654.69 125.05 o 5 3 1 1502.79 1345.82 42.98 o 6 3 1 3823.24 3971.35 80.50 o 7 3 1 742.23 818.51 32.38 o 8 3 1 3297.92 3592.16 92.46 o -8 4 1 57.36 10.01 25.35 o -7 4 1 90.95 101.94 11.85 o -6 4 1 4.62 -13.35 18.19 o -5 4 1 1116.15 1025.02 110.20 o -4 4 1 272.45 223.18 13.93 o -3 4 1 3160.90 2998.52 77.91 o -2 4 1 1648.23 1509.96 69.44 o -1 4 1 11327.68 12649.05 290.01 o 0 4 1 2340.75 2504.33 42.73 o 1 4 1 5406.49 5416.50 79.89 o 2 4 1 374.55 351.62 14.68 o 3 4 1 483.71 478.91 18.07 o 4 4 1 410.40 434.02 19.20 o 5 4 1 24.00 7.15 22.57 o 6 4 1 104.71 101.59 14.30 o 7 4 1 64.61 86.53 15.05 o 8 4 1 146.60 186.24 19.57 o -8 5 1 30.28 47.79 27.93 o -7 5 1 599.44 587.70 26.02 o -6 5 1 108.90 79.35 49.29 o -5 5 1 1403.41 1251.27 36.34 o -4 5 1 529.99 410.73 20.33 o -3 5 1 2931.70 2928.62 83.88 o -2 5 1 124.21 106.49 12.42 o -1 5 1 81.97 44.02 62.08 o 0 5 1 23.85 23.33 17.68 o 1 5 1 4352.05 4600.83 81.87 o 2 5 1 105.45 99.33 10.54 o 3 5 1 61.76 87.66 10.91 o 4 5 1 31.68 19.56 22.95 o 5 5 1 3442.95 3439.75 75.17 o 6 5 1 18.64 21.44 13.92 o 7 5 1 7.59 34.23 32.35 o 8 5 1 31.31 25.21 39.88 o -7 6 1 156.01 139.20 15.16 o -6 6 1 42.43 40.03 23.94 o -5 6 1 1037.90 983.89 51.03 o -4 6 1 248.03 154.29 16.93 o -3 6 1 1827.49 2044.66 100.69 o -2 6 1 132.16 103.10 17.31 o -1 6 1 119.12 170.07 22.58 o 0 6 1 1.87 -7.90 20.69 o 1 6 1 2144.92 2169.18 77.74 o 2 6 1 65.49 63.96 11.66 o 3 6 1 1931.82 1796.35 86.74 o 4 6 1 5.29 -24.83 24.83 o 5 6 1 9.40 34.23 14.67 o 6 6 1 13.31 28.97 15.42 o 7 6 1 673.43 683.61 32.00 o -7 7 1 434.13 341.11 18.36 o -6 7 1 1807.54 1855.21 60.79 o -5 7 1 762.67 868.04 67.02 o -4 7 1 2939.88 3031.47 118.89 o -3 7 1 514.78 530.01 47.81 o -2 7 1 223.00 173.48 23.71 o -1 7 1 139.10 156.15 16.93 o 0 7 1 12.91 33.11 24.83 o 1 7 1 229.14 199.07 14.30 o 2 7 1 320.28 301.08 15.43 o 3 7 1 914.46 865.81 44.06 o 4 7 1 7962.36 7974.37 153.69 o 5 7 1 1504.29 1402.76 60.29 o 6 7 1 2883.71 2983.60 86.39 o 7 7 1 256.27 283.34 24.08 o -6 8 1 155.95 125.81 36.50 o -5 8 1 2.01 -18.12 27.13 o -4 8 1 987.77 1090.95 80.59 o -3 8 1 180.51 24.83 39.88 o -2 8 1 10743.84 10725.92 215.45 o -1 8 1 363.73 341.73 19.19 o 0 8 1 27990.04 27166.69 289.13 o 1 8 1 551.97 592.89 30.11 o 2 8 1 1844.01 1787.58 59.56 o 3 8 1 26.43 49.28 31.60 o 4 8 1 178.31 138.09 19.19 o 5 8 1 1.57 -76.37 34.23 o 6 8 1 228.57 244.96 23.71 o -5 9 1 3606.18 3548.26 158.52 o -4 9 1 3084.39 3060.23 118.47 o -3 9 1 2620.27 2558.69 110.13 o -2 9 1 255.94 210.73 116.65 o -1 9 1 21.02 .00 33.48 o 0 9 1 424.84 408.73 21.83 o 1 9 1 1124.28 1167.19 57.63 o 2 9 1 1440.06 1309.19 59.90 o 3 9 1 4444.74 4299.31 144.33 o 4 9 1 5566.90 5056.01 114.20 o 5 9 1 4352.22 4322.42 110.66 o -3 10 1 10823.58 10637.81 248.06 o -2 10 1 104.98 101.21 129.05 o -1 10 1 6910.74 6403.27 123.06 o 0 10 1 104.49 128.30 21.45 o 1 10 1 11356.64 10566.66 211.77 o 2 10 1 134.11 145.98 22.20 o 3 10 1 4703.59 4833.18 172.65 o -8 0 2 8.87 7.41 33.48 o -6 0 2 1409.90 1502.03 55.41 o -4 0 2 15618.54 14058.30 125.18 o -2 0 2 124045.63 107361.08 702.64 o 2 0 2 939.59 950.25 20.76 o 4 0 2 571.58 506.52 22.97 o 6 0 2 425.43 455.83 21.83 o 8 0 2 8804.36 9742.60 159.02 o -9 1 2 2173.04 2457.68 57.54 o -8 1 2 10070.03 10462.84 143.48 o -7 1 2 7458.17 7531.75 98.65 o -6 1 2 11320.20 11332.60 209.80 o -5 1 2 3032.60 2836.74 53.67 o -4 1 2 8554.89 8024.93 92.14 o -3 1 2 7025.73 6495.45 77.30 o -2 1 2 207.33 190.49 9.41 o -1 1 2 2139.90 2453.30 60.85 o 0 1 2 12190.75 14064.85 133.67 o 1 1 2 13656.06 13066.44 116.97 o 2 1 2 10950.91 10726.07 106.17 o 3 1 2 10627.20 10829.29 120.98 o 4 1 2 47991.73 49845.32 476.88 o 5 1 2 15305.91 15836.70 188.50 o 6 1 2 9773.45 9931.31 158.82 o 7 1 2 1858.73 1950.12 60.32 o 8 1 2 860.41 942.06 36.52 o 9 1 2 169.96 187.00 21.07 o -9 2 2 709.65 778.28 26.35 o -8 2 2 189.65 252.22 13.83 o -7 2 2 124.14 125.20 10.51 o -6 2 2 98.82 99.83 8.64 o -5 2 2 19020.24 18365.92 163.61 o -4 2 2 3280.66 3022.78 66.98 o -3 2 2 48022.20 44744.40 318.40 o -2 2 2 2035.69 1763.63 59.41 o -1 2 2 16814.69 18917.86 223.87 o 0 2 2 112.38 139.26 9.03 o 1 2 2 40343.79 40818.09 337.78 o 2 2 2 2297.88 2104.86 34.44 o 3 2 2 16346.52 16374.96 168.41 o 4 2 2 .01 13.17 15.80 o 5 2 2 4207.19 4177.93 74.94 o 6 2 2 820.18 789.70 38.41 o 7 2 2 4233.96 4478.63 92.22 o 8 2 2 352.53 318.00 19.95 o 9 2 2 3546.16 4191.05 107.18 o -9 3 2 2827.19 3181.78 81.09 o -8 3 2 553.14 573.82 31.99 o -7 3 2 3644.97 3733.80 59.84 o -6 3 2 853.26 801.03 34.84 o -5 3 2 1766.53 1502.33 63.36 o -4 3 2 1159.65 1073.09 37.31 o -3 3 2 15995.98 15106.20 148.90 o -2 3 2 673.99 652.22 30.52 o -1 3 2 901.09 1020.44 78.06 o 0 3 2 4162.12 4006.69 71.16 o 1 3 2 27426.04 28455.92 246.42 o 2 3 2 3136.47 3092.99 59.09 o 3 3 2 8274.34 8027.71 107.33 o 4 3 2 990.13 983.79 34.66 o 5 3 2 5581.30 5432.86 90.21 o 6 3 2 719.49 680.75 27.11 o 7 3 2 3251.52 3399.40 81.54 o 8 3 2 198.63 190.02 18.81 o -8 4 2 .36 -17.19 24.29 o -7 4 2 32.75 5.70 21.81 o -6 4 2 796.60 707.44 25.47 o -5 4 2 205.51 199.04 10.24 o -4 4 2 2353.68 2216.02 84.19 o -3 4 2 2032.67 1993.93 79.65 o -2 4 2 3580.11 3576.72 73.86 o -1 4 2 4225.16 3819.75 145.73 o 0 4 2 6707.85 6673.45 83.57 o 1 4 2 89.95 113.26 8.28 o 2 4 2 3383.91 3380.16 55.27 o 3 4 2 706.44 712.59 29.38 o 4 4 2 84.96 77.88 10.16 o 5 4 2 23.79 25.58 10.91 o 6 4 2 223.31 238.20 15.80 o 7 4 2 124.57 141.85 16.93 o 8 4 2 778.83 827.12 38.40 o -8 5 2 30.59 34.28 28.94 o -7 5 2 45.18 27.35 16.38 o -6 5 2 2089.90 1967.22 62.78 o -5 5 2 49.18 47.73 20.69 o -4 5 2 259.42 214.51 15.43 o -3 5 2 60.52 49.66 13.17 o -2 5 2 1135.41 1212.84 79.15 o -1 5 2 42.46 76.37 59.07 o 0 5 2 416.16 372.71 16.56 o 1 5 2 200.65 245.37 12.80 o 2 5 2 107.83 91.81 10.16 o 3 5 2 53.04 37.62 20.32 o 4 5 2 2977.27 2866.07 64.58 o 5 5 2 266.12 271.33 16.56 o 6 5 2 13.49 10.91 29.72 o 7 5 2 146.27 193.39 18.44 o 8 5 2 60.16 10.53 40.26 o -7 6 2 2.29 .83 26.90 o -6 6 2 33.70 51.04 25.09 o -5 6 2 203.52 159.84 13.17 o -4 6 2 3458.59 3240.96 80.09 o -3 6 2 367.26 393.70 52.32 o -2 6 2 507.71 571.10 81.69 o -1 6 2 769.63 852.30 46.32 o 0 6 2 1015.00 963.01 39.56 o 1 6 2 528.44 548.17 22.97 o 2 6 2 2043.89 1965.52 52.44 o 3 6 2 402.55 501.36 24.09 o 4 6 2 25.24 42.89 26.71 o 5 6 2 33.00 43.64 28.59 o 6 6 2 325.20 340.95 21.07 o 7 6 2 187.42 208.83 19.94 o -7 7 2 2176.39 2453.67 135.89 o -6 7 2 593.37 651.82 45.92 o -5 7 2 2280.08 2189.79 67.31 o -4 7 2 409.41 555.52 57.96 o -3 7 2 513.13 449.08 24.84 o -2 7 2 26.27 -72.23 72.23 o -1 7 2 400.91 430.97 28.23 o 0 7 2 94.18 99.33 13.92 o 1 7 2 1908.05 1833.50 53.55 o 2 7 2 273.76 267.94 15.43 o 3 7 2 3595.95 3498.11 78.58 o 4 7 2 2074.78 2059.45 65.23 o 5 7 2 4029.20 4345.17 143.54 o 6 7 2 651.21 714.47 37.27 o -6 8 2 22.64 -33.12 42.14 o -5 8 2 775.23 857.47 51.91 o -4 8 2 131.62 48.91 43.27 o -3 8 2 9605.27 9206.80 229.54 o -2 8 2 301.21 208.48 124.19 o -1 8 2 14991.21 14721.74 242.91 o 0 8 2 470.37 454.69 25.60 o 1 8 2 8967.06 9033.86 161.88 o 2 8 2 9.13 -33.11 28.59 o 3 8 2 45.99 43.64 31.98 o 4 8 2 45.74 85.78 17.68 o 5 8 2 29.04 38.75 34.61 o 6 8 2 14.03 73.36 41.01 o -5 9 2 1949.47 2093.13 110.04 o -4 9 2 1820.91 1680.73 126.24 o -3 9 2 903.38 916.48 91.50 o -2 9 2 32.15 -24.08 120.01 o -1 9 2 371.95 339.46 24.09 o 0 9 2 1217.00 1153.75 56.12 o 1 9 2 2852.79 2698.42 77.72 o 2 9 2 4335.58 4111.92 94.08 o 3 9 2 3973.43 3816.51 94.41 o 4 9 2 5882.95 5992.02 125.58 o -3 10 2 139.99 107.61 83.15 o -2 10 2 6959.23 6254.10 295.70 o -1 10 2 97.63 68.10 47.03 o 0 10 2 8425.18 7999.27 194.52 o 1 10 2 69.61 -1.88 39.88 o 2 10 2 6846.25 6480.02 129.47 o 3 10 2 100.46 19.19 42.89 o -9 0 3 143.81 164.18 55.69 o -7 0 3 1611.28 1595.27 103.65 o -5 0 3 7257.63 6401.31 81.80 o -3 0 3 103573.77 92480.60 603.79 o -1 0 3 66353.10 71812.70 539.66 o 1 0 3 61990.26 59240.99 484.04 o 3 0 3 29.63 21.07 6.02 o 5 0 3 8155.99 8001.83 124.87 o 7 0 3 4391.55 4823.25 97.15 o 9 0 3 10721.87 13319.44 252.97 o -9 1 3 3797.96 4593.65 76.38 o -8 1 3 5411.33 5376.07 125.78 o -7 1 3 14039.39 14198.58 378.62 o -6 1 3 5518.62 5344.80 67.02 o -5 1 3 3206.12 3092.63 56.71 o -4 1 3 1922.97 1745.88 38.89 o -3 1 3 548.35 488.20 21.10 o -2 1 3 72.77 69.61 7.53 o -1 1 3 23491.44 26669.84 257.08 o 0 1 3 6852.00 7405.38 105.72 o 1 1 3 37128.02 36546.79 304.04 o 2 1 3 19663.98 19036.23 174.23 o 3 1 3 24209.19 24678.60 244.08 o 4 1 3 18365.96 18257.80 199.48 o 5 1 3 17907.57 17730.45 217.25 o 6 1 3 3993.30 4115.72 105.48 o 7 1 3 3057.74 3083.89 75.49 o 8 1 3 91.73 100.83 16.18 o 9 1 3 .61 68.47 36.49 o -9 2 3 14.81 43.58 17.23 o -8 2 3 8.15 -46.30 22.30 o -7 2 3 83.76 82.08 10.77 o -6 2 3 7834.52 7523.03 79.70 o -5 2 3 1304.12 1117.60 39.58 o -4 2 3 38875.33 36201.34 268.55 o -3 2 3 3912.58 3527.33 56.91 o -2 2 3 19734.58 19185.52 180.57 o -1 2 3 95.39 84.67 47.42 o 0 2 3 9621.81 10620.80 131.02 o 1 2 3 7301.50 7019.54 80.01 o 2 2 3 31385.10 31692.50 278.43 o 3 2 3 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