#------------------------------------------------------------------------------ #$Date: 2016-12-07 03:55:57 +0200 (Wed, 07 Dec 2016) $ #$Revision: 188983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020685.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_2020685 _cell_angle_alpha 90.000 _cell_angle_beta 96.362 _cell_angle_gamma 90.000 _cell_length_a 8.4574 _cell_length_b 6.1526 _cell_length_c 19.4261 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7799 _cod_data_source_file ku31882sup3.hkl _cod_data_source_block 2 _shelx_title ' eb592 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 49335.91 49964.11 586.34 o 4 0 0 5476.80 5260.31 54.56 o 6 0 0 1166.34 1228.07 24.27 o 8 0 0 2.66 15.24 4.86 o 10 0 0 313.00 307.01 20.13 o 1 1 0 48.68 38.26 1.80 o 2 1 0 15748.82 16356.00 168.37 o 3 1 0 83.86 104.68 6.14 o 4 1 0 9529.64 9292.41 63.02 o 5 1 0 335.24 354.19 7.89 o 6 1 0 6460.63 6371.32 48.99 o 7 1 0 99.40 113.17 6.14 o 8 1 0 4307.47 4345.23 43.18 o 9 1 0 152.23 150.85 8.96 o 10 1 0 1465.73 1389.61 37.29 o 0 2 0 20891.43 21280.93 319.94 o 1 2 0 4701.87 4884.43 33.62 o 2 2 0 18077.91 18199.66 142.95 o 3 2 0 3504.48 3643.84 27.97 o 4 2 0 1367.04 1390.45 21.49 o 5 2 0 836.39 868.79 11.88 o 6 2 0 192.95 193.50 7.65 o 7 2 0 83.02 82.40 6.24 o 8 2 0 0.87 6.46 4.01 o 9 2 0 89.24 100.57 8.83 o 10 2 0 675.46 701.63 25.91 o 1 3 0 15.12 14.08 1.87 o 2 3 0 2748.28 2800.26 26.94 o 3 3 0 1393.34 1337.60 14.91 o 4 3 0 2552.19 2421.49 22.32 o 5 3 0 5192.92 5309.17 45.83 o 6 3 0 1346.60 1312.65 20.93 o 7 3 0 4191.03 4197.73 46.43 o 8 3 0 2055.99 1994.92 40.97 o 9 3 0 817.22 832.80 25.56 o 0 4 0 7889.20 8001.36 84.23 o 1 4 0 6215.43 6157.30 61.29 o 2 4 0 2238.39 2203.46 21.26 o 3 4 0 3658.59 3648.16 31.03 o 4 4 0 1341.49 1312.02 17.56 o 5 4 0 65.56 70.02 6.16 o 6 4 0 794.50 751.24 18.78 o 7 4 0 191.57 185.09 15.09 o 8 4 0 100.35 104.87 12.00 o 9 4 0 561.20 554.15 22.57 o 1 5 0 218.68 222.30 7.16 o 2 5 0 49.95 57.43 4.42 o 3 5 0 2173.97 2150.96 25.94 o 4 5 0 52.23 61.51 6.83 o 5 5 0 3442.01 3415.33 45.40 o 6 5 0 319.19 329.74 17.26 o 7 5 0 2125.13 2188.19 51.43 o 8 5 0 150.14 109.11 12.78 o 0 6 0 171.56 171.14 10.74 o 1 6 0 4843.67 4773.42 45.52 o 2 6 0 6.26 14.23 3.75 o 3 6 0 2650.28 2661.89 38.65 o 4 6 0 104.80 97.98 9.30 o 5 6 0 1003.64 980.08 32.13 o 6 6 0 91.79 89.27 11.54 o 1 7 0 178.84 181.77 15.49 o 2 7 0 2.36 3.63 5.66 o 3 7 0 689.05 711.39 20.21 o 4 7 0 1.99 5.84 5.53 o -9 0 1 2082.32 2154.36 45.17 o -7 0 1 7270.70 7200.82 96.18 o -5 0 1 12764.95 12406.08 148.16 o -3 0 1 7437.14 7368.91 127.84 o -1 0 1 1246.15 1285.44 13.73 o 1 0 1 26.90 23.35 2.12 o 3 0 1 1514.71 1391.51 22.74 o 5 0 1 6754.94 6426.16 67.22 o 7 0 1 7083.82 6703.76 74.73 o 9 0 1 1752.26 1836.71 40.46 o -10 1 1 71.75 80.71 10.77 o -9 1 1 577.39 604.28 15.07 o -8 1 1 29.68 26.65 4.48 o -7 1 1 128.84 141.91 6.74 o -6 1 1 10.63 15.99 3.07 o -5 1 1 4204.17 4243.30 36.80 o -4 1 1 4823.68 5119.95 37.80 o -3 1 1 11719.13 11709.58 84.81 o -2 1 1 6488.07 6776.63 44.38 o -1 1 1 15306.08 15755.23 199.51 o 0 1 1 1117.07 1177.17 9.35 o 1 1 1 29596.65 30779.64 239.60 o 2 1 1 4542.02 4646.15 51.18 o 3 1 1 27159.90 27184.75 204.45 o 4 1 1 6.55 9.29 2.35 o 5 1 1 6967.15 7137.91 51.99 o 6 1 1 199.02 196.90 8.86 o 7 1 1 176.68 195.76 9.48 o 8 1 1 25.90 23.29 4.68 o 9 1 1 247.71 275.42 14.57 o 10 1 1 119.70 128.04 10.94 o -10 2 1 322.30 312.45 18.43 o -9 2 1 2145.38 2112.25 35.49 o -8 2 1 1548.50 1561.91 22.97 o -7 2 1 5364.69 5343.99 48.84 o -6 2 1 3517.26 3519.47 31.56 o -5 2 1 5109.62 4988.53 39.14 o -4 2 1 4166.92 4129.25 32.31 o -3 2 1 2274.81 2153.92 18.66 o -2 2 1 1135.49 1141.91 12.31 o -1 2 1 23.69 22.69 2.31 o 0 2 1 1.94 2.17 1.28 o 1 2 1 1826.14 1851.00 15.32 o 2 2 1 2044.49 2095.24 18.31 o 3 2 1 9828.85 10154.40 67.11 o 4 2 1 1526.73 1497.71 15.22 o 5 2 1 11422.49 11369.72 77.76 o 6 2 1 342.91 365.63 10.90 o 7 2 1 4353.92 4307.52 42.01 o 8 2 1 146.20 194.30 10.90 o 9 2 1 2083.00 2044.71 31.45 o 10 2 1 156.86 176.85 14.80 o -10 3 1 329.95 304.87 28.19 o -9 3 1 463.13 499.09 20.25 o -8 3 1 332.94 342.43 28.06 o -7 3 1 0.21 -0.13 3.41 o -6 3 1 585.68 581.93 12.30 o -5 3 1 2024.03 2015.27 20.81 o -4 3 1 934.08 905.60 15.71 o -3 3 1 4506.59 4390.20 35.86 o -2 3 1 2301.99 2097.52 20.70 o -1 3 1 8186.77 8274.32 56.11 o 0 3 1 6891.78 6817.54 54.43 o 1 3 1 6847.63 6815.40 50.28 o 2 3 1 3103.60 3009.78 24.66 o 3 3 1 7038.34 7109.73 51.81 o 4 3 1 1519.37 1504.14 16.05 o 5 3 1 1409.16 1353.88 18.26 o 6 3 1 55.81 69.39 10.34 o 7 3 1 0.73 7.65 4.14 o 8 3 1 12.62 30.34 6.67 o 9 3 1 46.56 65.82 9.94 o -9 4 1 315.53 318.26 20.09 o -8 4 1 1271.30 1351.82 32.53 o -7 4 1 1635.06 1575.82 33.64 o -6 4 1 4442.20 4452.82 54.80 o -5 4 1 1989.36 1912.69 25.90 o -4 4 1 3723.15 3659.07 31.76 o -3 4 1 752.32 772.41 11.28 o -2 4 1 1707.96 1714.76 17.96 o -1 4 1 241.50 252.27 6.13 o 0 4 1 77.62 95.26 4.55 o 1 4 1 0.47 6.74 2.42 o 2 4 1 1436.87 1386.43 15.69 o 3 4 1 459.99 442.06 8.48 o 4 4 1 3556.30 3550.37 34.08 o 5 4 1 1439.41 1473.76 22.46 o 6 4 1 2268.00 2313.62 35.37 o 7 4 1 873.10 904.81 22.15 o 8 4 1 1210.29 1213.89 34.37 o 9 4 1 159.73 186.48 15.42 o -8 5 1 24.27 31.30 8.52 o -7 5 1 29.84 34.67 8.54 o -6 5 1 50.49 50.33 8.72 o -5 5 1 285.97 281.86 13.23 o -4 5 1 2172.00 2155.28 41.09 o -3 5 1 959.58 1010.75 17.08 o -2 5 1 4688.31 4702.93 39.73 o -1 5 1 613.14 602.86 10.65 o 0 5 1 5788.51 5711.28 45.28 o 1 5 1 2698.06 2755.37 26.64 o 2 5 1 6457.57 6364.12 49.72 o 3 5 1 1183.35 1159.08 17.17 o 4 5 1 1885.48 1824.89 29.74 o 5 5 1 54.88 55.79 7.32 o 6 5 1 324.83 361.39 15.82 o 7 5 1 29.07 26.70 7.95 o 8 5 1 45.90 51.70 9.54 o -7 6 1 68.14 31.65 8.45 o -6 6 1 2123.51 2122.51 42.89 o -5 6 1 26.55 8.98 6.14 o -4 6 1 2859.91 2942.07 42.17 o -3 6 1 0.03 -2.66 3.91 o -2 6 1 1639.72 1682.88 23.49 o -1 6 1 175.94 190.36 9.12 o 0 6 1 589.07 564.85 12.81 o 1 6 1 310.35 296.55 10.32 o 2 6 1 396.99 407.32 13.76 o 3 6 1 78.06 86.13 8.53 o 4 6 1 1534.92 1534.04 38.62 o 5 6 1 126.32 116.84 13.68 o 6 6 1 1306.52 1293.11 32.91 o -4 7 1 389.79 389.70 19.69 o -3 7 1 75.65 79.17 8.91 o -2 7 1 1402.54 1372.89 27.65 o -1 7 1 29.78 30.62 6.01 o 0 7 1 2824.11 2835.97 37.58 o 1 7 1 116.80 132.31 11.81 o 2 7 1 2300.26 2300.82 42.24 o 3 7 1 3.42 4.85 5.74 o 4 7 1 1034.34 1016.47 25.06 o -10 0 2 642.64 641.07 30.70 o -8 0 2 557.79 504.82 30.22 o -6 0 2 89.44 105.60 7.38 o -4 0 2 3432.52 3543.69 39.35 o -2 0 2 47545.98 48126.70 593.57 o 0 0 2 12692.87 12956.08 116.17 o 2 0 2 8263.05 8331.44 101.14 o 4 0 2 11870.31 12283.55 114.83 o 6 0 2 1150.54 1171.66 21.52 o 8 0 2 2.81 10.82 5.32 o 10 0 2 599.38 606.25 39.07 o -10 1 2 1386.42 1456.68 29.13 o -9 1 2 139.31 160.82 10.11 o -8 1 2 2607.12 2628.25 30.73 o -7 1 2 798.21 787.43 13.07 o -6 1 2 7468.06 7350.09 54.87 o -5 1 2 853.64 843.75 11.58 o -4 1 2 15898.99 15992.77 102.60 o -3 1 2 2540.69 2611.92 22.46 o -2 1 2 6888.43 7096.89 46.26 o -1 1 2 7415.60 8013.30 77.13 o 0 1 2 230.26 220.92 3.87 o 1 1 2 9047.15 9585.24 98.22 o 2 1 2 760.17 674.23 8.26 o 3 1 2 52.57 61.52 2.62 o 4 1 2 5199.38 5058.18 48.27 o 5 1 2 535.74 542.46 10.16 o 6 1 2 9073.83 8893.65 64.56 o 7 1 2 208.19 227.01 9.43 o 8 1 2 5738.61 5700.18 52.84 o 9 1 2 42.26 30.32 6.45 o 10 1 2 1271.65 1276.13 27.86 o -10 2 2 197.65 217.99 15.95 o -9 2 2 395.24 403.99 16.81 o -8 2 2 362.42 386.52 12.28 o -7 2 2 32.97 32.54 4.46 o -6 2 2 625.71 622.66 10.86 o -5 2 2 101.79 112.78 5.38 o -4 2 2 4154.60 4208.11 32.86 o -3 2 2 1104.93 1061.55 11.44 o -2 2 2 16390.50 16965.52 106.36 o -1 2 2 6165.26 6392.96 42.78 o 0 2 2 23193.49 23982.97 155.36 o 1 2 2 8452.36 8772.57 93.50 o 2 2 2 7818.53 7498.81 50.04 o 3 2 2 5377.10 5448.37 45.67 o 4 2 2 5645.61 5507.32 44.67 o 5 2 2 517.50 503.07 10.26 o 6 2 2 4030.71 4038.74 38.58 o 7 2 2 12.37 15.65 5.17 o 8 2 2 1.49 2.46 4.61 o 9 2 2 162.48 165.92 12.53 o 10 2 2 190.76 215.54 16.53 o -10 3 2 383.23 382.44 21.58 o -9 3 2 697.66 706.22 23.56 o -8 3 2 862.46 834.37 23.88 o -7 3 2 1551.05 1603.30 30.28 o -6 3 2 3279.34 3203.28 33.01 o -5 3 2 2030.00 2015.75 20.87 o -4 3 2 4976.47 4749.99 43.70 o -3 3 2 3063.15 3194.60 26.76 o -2 3 2 1612.80 1542.02 15.95 o -1 3 2 2727.95 2881.05 43.11 o 0 3 2 51.47 75.61 3.52 o 1 3 2 64.76 80.03 3.67 o 2 3 2 1487.07 1498.15 15.02 o 3 3 2 2473.78 2479.65 21.82 o 4 3 2 2887.45 2769.27 28.90 o 5 3 2 4761.90 4766.67 42.83 o 6 3 2 5477.78 5350.64 53.85 o 7 3 2 2952.37 3058.51 42.32 o 8 3 2 2610.90 2539.81 35.70 o 9 3 2 1027.17 1171.72 26.92 o -9 4 2 273.59 288.52 19.49 o -8 4 2 50.48 75.42 11.93 o -7 4 2 0.56 -1.12 4.87 o -6 4 2 272.96 261.17 15.36 o -5 4 2 1517.28 1503.50 22.43 o -4 4 2 883.63 865.79 13.97 o -3 4 2 3487.64 3487.18 29.90 o -2 4 2 4596.41 4584.58 36.34 o -1 4 2 6003.81 5908.00 57.31 o 0 4 2 3655.85 3734.86 36.91 o 1 4 2 11568.01 11644.34 78.77 o 2 4 2 3457.25 3365.47 32.57 o 3 4 2 5585.12 5537.32 45.16 o 4 4 2 2264.37 2121.52 25.08 o 5 4 2 1631.74 1618.82 24.24 o 6 4 2 69.40 64.13 6.59 o 7 4 2 36.78 40.23 7.01 o 8 4 2 7.37 12.39 5.68 o 9 4 2 80.80 71.62 12.01 o -8 5 2 333.49 306.86 19.92 o -7 5 2 2332.57 2382.37 45.02 o -6 5 2 699.92 693.30 30.04 o -5 5 2 2626.49 2764.65 45.49 o -4 5 2 1112.94 1096.39 19.48 o -3 5 2 1979.33 2043.02 24.83 o -2 5 2 415.03 400.13 10.10 o -1 5 2 1703.13 1762.37 19.84 o 0 5 2 5.53 6.20 2.52 o 1 5 2 232.53 232.71 7.35 o 2 5 2 1.50 1.97 2.25 o 3 5 2 1008.78 1025.18 17.95 o 4 5 2 22.86 25.95 5.56 o 5 5 2 2078.50 2173.90 36.25 o 6 5 2 9.30 16.13 5.70 o 7 5 2 1595.77 1664.49 37.31 o 8 5 2 201.75 170.99 15.22 o -7 6 2 20.03 20.89 7.53 o -6 6 2 26.24 18.73 7.35 o -5 6 2 433.89 390.24 18.57 o -4 6 2 109.15 120.83 10.14 o -3 6 2 2420.34 2363.55 32.16 o -2 6 2 13.55 21.91 4.28 o -1 6 2 4858.57 4767.41 45.70 o 0 6 2 38.96 62.35 5.51 o 1 6 2 3244.07 3249.73 39.19 o 2 6 2 39.12 51.48 6.72 o 3 6 2 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289.29 o 2 1 3 84.58 111.75 3.23 o 3 1 3 14846.79 14894.27 102.43 o 4 1 3 10.28 27.85 2.37 o 5 1 3 1262.78 1241.26 14.69 o 6 1 3 5.20 6.68 2.44 o 7 1 3 29.00 54.37 5.14 o 8 1 3 62.34 66.39 6.92 o 9 1 3 167.89 185.96 12.49 o 10 1 3 56.96 72.32 8.89 o -10 2 3 83.59 83.00 10.58 o -9 2 3 2061.38 2047.74 34.18 o -8 2 3 658.68 691.91 16.46 o -7 2 3 5444.82 5336.64 44.54 o -6 2 3 2085.44 2109.24 22.21 o -5 2 3 8157.44 7764.47 65.03 o -4 2 3 2331.28 2293.40 20.84 o -3 2 3 4968.28 4765.91 34.81 o -2 2 3 1704.15 1684.24 15.42 o -1 2 3 1785.70 1753.34 16.40 o 0 2 3 26.94 48.82 5.06 o 1 2 3 25.60 35.11 2.29 o 2 2 3 355.34 376.75 12.53 o 3 2 3 5056.85 5121.70 40.51 o 4 2 3 378.79 394.04 8.11 o 5 2 3 4905.39 4707.28 43.78 o 6 2 3 1020.14 1029.02 20.31 o 7 2 3 4638.31 4522.43 48.72 o 8 2 3 964.96 1042.53 21.15 o 9 2 3 1510.47 1540.05 27.26 o 10 2 3 424.27 453.59 27.59 o -10 3 3 670.31 674.10 24.07 o -9 3 3 71.76 72.28 10.74 o -8 3 3 185.80 196.13 14.16 o -7 3 3 146.97 126.45 9.25 o -6 3 3 2.22 11.02 3.08 o -5 3 3 215.96 222.13 7.41 o -4 3 3 927.66 911.67 12.30 o -3 3 3 2491.36 2450.51 24.05 o -2 3 3 10239.55 10734.95 71.24 o -1 3 3 8359.25 8271.36 56.26 o 0 3 3 9819.66 9868.10 65.75 o 1 3 3 13786.12 14046.24 92.01 o 2 3 3 11694.89 12052.75 84.72 o 3 3 3 6972.63 6812.04 48.68 o 4 3 3 3548.41 3580.03 33.09 o 5 3 3 1719.29 1651.07 23.84 o 6 3 3 949.81 952.88 18.70 o 7 3 3 725.75 699.07 17.03 o 8 3 3 80.26 84.55 8.98 o 9 3 3 9.99 10.91 6.34 o -9 4 3 796.71 777.18 25.84 o -8 4 3 1645.56 1684.86 52.15 o -7 4 3 626.65 626.43 21.10 o -6 4 3 2896.57 2871.06 39.44 o -5 4 3 645.43 629.37 14.97 o -4 4 3 5301.91 5296.79 46.13 o -3 4 3 2719.66 2685.67 27.58 o -2 4 3 2290.52 2197.18 21.07 o -1 4 3 2087.52 2193.46 20.96 o 0 4 3 0.86 5.22 1.88 o 1 4 3 70.50 80.88 4.48 o 2 4 3 2137.25 2156.05 21.04 o 3 4 3 173.97 177.76 6.91 o 4 4 3 2053.12 2070.82 32.73 o 5 4 3 385.44 377.49 11.80 o 6 4 3 1334.55 1403.00 23.88 o 7 4 3 414.08 406.60 16.49 o 8 4 3 2049.27 2080.12 36.89 o 9 4 3 1070.27 1041.73 30.53 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