#------------------------------------------------------------------------------ #$Date: 2017-08-15 08:55:02 +0300 (Tue, 15 Aug 2017) $ #$Revision: 199768 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020851.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_2020851 _cell_angle_alpha 90.000 _cell_angle_beta 104.016 _cell_angle_gamma 90.000 _cell_length_a 10.6003 _cell_length_b 14.0573 _cell_length_c 15.8141 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file lg3207Isup2.hkl _cod_data_source_block I _shelx_title ' usu208' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.21 _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 1436.57 1377.02 33.68 o 4 0 0 8115.19 7366.05 117.49 o 6 0 0 367.00 358.75 9.40 o 8 0 0 2759.79 2750.91 62.66 o 10 0 0 264.97 248.30 15.67 o 12 0 0 7.82 0.00 27.42 o 1 1 0 4902.49 4805.67 109.92 o 2 1 0 22115.54 20809.44 292.21 o 3 1 0 5351.02 5475.30 72.55 o 4 1 0 430.88 414.83 8.47 o 5 1 0 1113.10 1034.72 18.63 o 6 1 0 213.10 236.57 9.79 o 7 1 0 5966.59 5990.31 76.69 o 8 1 0 0.05 28.63 4.70 o 9 1 0 1499.40 1566.83 29.63 o 10 1 0 134.13 112.44 8.31 o 11 1 0 192.48 186.83 11.90 o 12 1 0 136.48 73.36 21.52 o 13 1 0 518.45 499.87 37.94 o 0 2 0 427.88 378.37 10.79 o 1 2 0 445.11 400.23 9.01 o 2 2 0 409.59 481.69 8.25 o 3 2 0 226.31 221.29 4.98 o 4 2 0 56.18 53.41 4.70 o 5 2 0 1367.92 1371.31 22.77 o 6 2 0 87.12 96.68 5.46 o 7 2 0 171.02 170.45 6.58 o 8 2 0 5528.70 5522.56 80.86 o 9 2 0 957.97 975.94 17.69 o 10 2 0 1207.43 1240.42 26.03 o 11 2 0 5.18 14.64 7.14 o 12 2 0 125.33 95.60 28.98 o 13 2 0 826.82 810.07 47.63 o 1 3 0 128.16 105.90 8.62 o 2 3 0 12519.05 11599.62 167.66 o 3 3 0 1679.05 1819.39 29.73 o 4 3 0 95.77 109.07 4.74 o 5 3 0 1276.25 1191.30 17.28 o 6 3 0 2634.31 2543.35 37.38 o 7 3 0 1549.45 1565.96 31.72 o 8 3 0 1236.67 1281.97 23.82 o 9 3 0 990.48 984.90 20.17 o 10 3 0 26.92 28.79 10.97 o 11 3 0 302.87 298.98 13.55 o 12 3 0 269.48 308.54 19.47 o 13 3 0 37.55 40.68 14.47 o 0 4 0 11622.21 10241.94 235.65 o 1 4 0 15862.93 14870.57 238.44 o 2 4 0 20.03 42.13 7.83 o 3 4 0 294.94 263.61 7.34 o 4 4 0 5737.23 5289.08 71.57 o 5 4 0 6905.06 6724.14 91.42 o 6 4 0 730.81 667.89 11.76 o 7 4 0 628.39 657.34 21.54 o 8 4 0 497.25 491.44 14.68 o 9 4 0 312.97 333.85 14.49 o 10 4 0 16.01 38.26 7.82 o 11 4 0 890.67 861.11 28.00 o 12 4 0 39.59 40.57 12.96 o 13 4 0 18.55 70.60 22.77 o 1 5 0 26.36 26.94 6.66 o 2 5 0 2454.88 2678.80 47.91 o 3 5 0 54.60 113.86 5.80 o 4 5 0 455.41 454.71 23.11 o 5 5 0 1.12 10.85 10.18 o 6 5 0 2800.94 2901.86 43.60 o 7 5 0 422.96 455.71 25.85 o 8 5 0 2.80 18.96 6.52 o 9 5 0 40.17 43.70 10.97 o 10 5 0 1512.02 1631.41 42.82 o 11 5 0 20.26 46.52 12.92 o 12 5 0 263.86 247.53 19.17 o 0 6 0 271.99 154.96 9.59 o 1 6 0 2701.21 2865.71 50.92 o 2 6 0 791.60 896.20 19.66 o 3 6 0 1196.20 1078.11 20.33 o 4 6 0 284.46 236.11 8.25 o 5 6 0 5120.30 5226.03 183.29 o 6 6 0 1490.19 1607.63 28.83 o 7 6 0 710.45 714.32 34.86 o 8 6 0 511.10 503.07 14.55 o 9 6 0 2018.08 2163.63 53.19 o 10 6 0 251.85 261.62 18.02 o 11 6 0 94.91 112.01 16.45 o 12 6 0 206.44 162.14 24.28 o 1 7 0 448.06 435.92 12.45 o 2 7 0 8710.16 8072.58 133.48 o 3 7 0 1045.53 1366.32 27.41 o 4 7 0 190.66 174.29 7.90 o 5 7 0 11.48 16.91 5.09 o 6 7 0 1678.51 1765.13 49.35 o 7 7 0 621.40 609.70 15.12 o 8 7 0 355.11 410.93 11.19 o 9 7 0 191.31 171.98 17.23 o 10 7 0 282.25 274.93 24.28 o 11 7 0 2.27 2.35 19.58 o 12 7 0 105.63 95.56 21.93 o 0 8 0 18692.14 21173.10 481.52 o 1 8 0 4946.97 5047.41 86.95 o 2 8 0 100.33 95.05 7.46 o 3 8 0 1573.03 1478.67 29.89 o 4 8 0 199.63 199.32 8.66 o 5 8 0 1232.97 1243.83 24.46 o 6 8 0 3.38 9.98 5.02 o 7 8 0 1201.39 1195.39 25.82 o 8 8 0 1444.23 1488.56 28.42 o 9 8 0 1288.72 1296.34 37.60 o 10 8 0 19.32 28.20 15.67 o 11 8 0 80.87 58.75 21.15 o 12 8 0 54.60 28.20 17.23 o 1 9 0 3082.33 3042.24 55.61 o 2 9 0 478.47 513.50 23.89 o 3 9 0 10.03 30.75 6.66 o 4 9 0 329.55 350.36 29.77 o 5 9 0 147.53 147.39 8.47 o 6 9 0 2757.08 2826.50 49.69 o 7 9 0 863.91 887.77 35.64 o 8 9 0 2.80 13.51 13.32 o 9 9 0 45.27 52.48 9.40 o 10 9 0 742.67 770.76 43.08 o 11 9 0 75.48 68.15 23.50 o 0 10 0 11168.17 11270.06 272.19 o 1 10 0 763.07 725.60 20.76 o 2 10 0 9.13 -0.78 5.54 o 3 10 0 11.96 12.87 5.80 o 4 10 0 1570.62 1602.37 32.74 o 5 10 0 42.51 54.52 11.75 o 6 10 0 798.89 835.79 21.07 o 7 10 0 540.07 535.09 16.84 o 8 10 0 906.90 914.10 29.76 o 9 10 0 13.67 10.18 6.27 o 10 10 0 214.82 209.92 22.72 o 11 10 0 37.43 47.78 28.98 o 1 11 0 2099.38 2226.84 46.74 o 2 11 0 1225.85 1232.25 30.40 o 3 11 0 1355.04 1415.76 34.61 o 4 11 0 844.54 820.41 21.99 o 5 11 0 34.44 52.75 8.47 o 6 11 0 98.61 75.98 8.53 o 7 11 0 1378.24 1422.45 39.95 o 8 11 0 0.06 -7.05 8.62 o 9 11 0 111.02 139.43 17.23 o 10 11 0 0.39 -7.05 21.93 o 0 12 0 877.61 829.54 48.96 o 1 12 0 135.44 129.58 10.70 o 2 12 0 261.61 229.61 26.24 o 3 12 0 0.08 -7.34 7.34 o 4 12 0 1766.06 1840.38 41.91 o 5 12 0 183.55 193.40 11.85 o 6 12 0 11.68 12.03 8.80 o 7 12 0 30.00 58.75 10.18 o 8 12 0 2258.52 2432.11 79.90 o 9 12 0 0.78 -12.53 17.23 o 10 12 0 49.56 39.16 19.58 o 1 13 0 646.69 625.13 27.81 o 2 13 0 37.37 53.32 9.59 o 3 13 0 884.75 868.67 27.14 o 4 13 0 1013.92 965.52 27.28 o 5 13 0 715.13 691.41 29.30 o 6 13 0 8.57 10.97 9.40 o 7 13 0 384.94 426.11 22.72 o 8 13 0 7.45 39.95 19.58 o 9 13 0 152.85 104.18 22.72 o 0 14 0 896.35 943.51 42.89 o 1 14 0 39.32 53.09 12.38 o 2 14 0 790.69 710.23 26.52 o 3 14 0 765.53 760.33 27.14 o 4 14 0 728.08 785.59 33.67 o 5 14 0 939.00 889.25 36.62 o 6 14 0 144.98 148.04 15.67 o 7 14 0 8.45 16.45 10.97 o 8 14 0 107.91 108.88 25.85 o 1 15 0 179.33 169.83 14.92 o 2 15 0 1524.13 1426.42 49.40 o 3 15 0 166.69 172.55 16.49 o 4 15 0 3.41 3.13 16.45 o 5 15 0 378.31 320.37 28.98 o 6 15 0 292.17 346.21 30.55 o 7 15 0 8.27 14.10 17.23 o 0 16 0 174.24 119.06 35.25 o 1 16 0 92.22 77.55 19.58 o 2 16 0 8.66 10.97 14.10 o 3 16 0 991.67 1012.79 57.18 o 4 16 0 182.89 157.44 23.50 o 5 16 0 300.93 292.95 27.42 o 6 16 0 48.88 46.21 20.37 o 1 17 0 24.52 28.98 18.80 o 2 17 0 1574.54 1587.73 77.55 o 3 17 0 0.79 -12.53 22.72 o 4 17 0 139.66 79.11 23.50 o 0 18 0 8.14 -18.80 29.76 o 1 18 0 290.09 249.87 28.98 o 2 18 0 59.96 35.25 21.93 o -13 0 1 111.08 99.48 38.38 o -11 0 1 1260.07 1330.03 48.56 o -9 0 1 302.59 296.08 13.32 o -7 0 1 4770.80 4700.52 79.90 o -5 0 1 2282.18 2247.26 39.16 o -3 0 1 641.91 583.55 17.23 o 1 0 1 13570.96 12557.69 281.98 o 3 0 1 5602.66 5791.64 112.01 o 5 0 1 902.37 915.67 26.63 o 7 0 1 3683.80 3989.29 81.46 o 9 0 1 1483.93 1541.51 39.95 o 11 0 1 1060.86 1066.84 40.73 o 13 0 1 301.51 323.50 39.16 o -13 1 1 31.67 0.33 18.96 o -12 1 1 513.13 498.06 31.56 o -11 1 1 0.65 -7.20 7.20 o -10 1 1 1572.90 1635.01 31.84 o -9 1 1 135.45 182.93 6.78 o -8 1 1 5793.96 5743.47 76.48 o -7 1 1 104.11 142.67 5.46 o -6 1 1 24.29 40.91 4.13 o -5 1 1 666.37 647.89 14.49 o -4 1 1 222.81 159.85 4.20 o -3 1 1 1367.98 1320.11 32.11 o -2 1 1 1153.39 1105.68 15.78 o -1 1 1 315.79 254.66 7.20 o 1 1 1 2046.90 1885.85 29.17 o 2 1 1 257.75 258.27 6.66 o 3 1 1 7087.20 7285.63 90.19 o 4 1 1 254.65 200.81 5.48 o 5 1 1 494.89 450.93 9.68 o 6 1 1 13.84 23.39 4.13 o 7 1 1 239.36 240.89 6.04 o 8 1 1 3287.23 3287.41 52.89 o 9 1 1 617.49 620.64 16.03 o 10 1 1 555.54 548.93 16.03 o 11 1 1 90.79 112.03 10.79 o 12 1 1 82.12 34.68 28.98 o 13 1 1 132.81 137.27 40.34 o -13 2 1 599.41 549.00 38.39 o -12 2 1 63.76 64.91 13.40 o -11 2 1 9.52 22.19 7.46 o -10 2 1 120.59 131.08 11.36 o -9 2 1 659.47 636.88 12.80 o -8 2 1 1221.97 1315.65 23.82 o -7 2 1 1897.34 1848.28 31.61 o -6 2 1 3035.99 3055.68 48.90 o -5 2 1 636.62 640.10 12.59 o -4 2 1 122.04 148.90 4.13 o -3 2 1 25026.31 23112.87 297.02 o -2 2 1 10238.41 10005.22 144.11 o -1 2 1 2511.86 2276.22 38.76 o 0 2 1 1215.71 1164.75 20.49 o 1 2 1 16759.68 15332.16 218.41 o 3 2 1 8913.23 8342.73 109.36 o 4 2 1 106.01 107.09 3.19 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1099.07 32.07 o 12 3 1 303.69 296.39 17.99 o -13 4 1 48.34 33.79 19.70 o -12 4 1 1.75 -2.03 16.45 o -11 4 1 4.83 13.24 30.16 o -10 4 1 785.91 818.79 20.72 o -9 4 1 66.57 71.94 8.25 o -8 4 1 356.41 397.39 13.48 o -7 4 1 1942.15 2014.48 31.54 o -6 4 1 3170.00 3084.71 45.30 o -5 4 1 1596.19 1446.64 26.24 o -4 4 1 644.27 765.64 14.20 o -3 4 1 47.79 78.09 4.13 o -2 4 1 99.65 163.02 6.35 o -1 4 1 394.97 359.18 12.53 o 0 4 1 973.38 1027.37 19.66 o 1 4 1 2201.70 2024.14 35.99 o 2 4 1 27671.23 27766.57 391.91 o 3 4 1 4127.05 4149.98 62.49 o 4 4 1 3422.55 3613.64 51.14 o 5 4 1 24.88 45.12 4.13 o 6 4 1 245.74 221.42 6.31 o 7 4 1 119.25 101.36 6.31 o 8 4 1 809.58 803.87 18.69 o 9 4 1 926.13 982.14 34.07 o 10 4 1 1461.11 1473.56 32.45 o 11 4 1 316.24 335.05 41.91 o 12 4 1 159.10 139.97 16.23 o -12 5 1 168.79 185.95 21.00 o -11 5 1 951.09 1008.22 50.13 o -10 5 1 505.31 421.98 16.00 o -9 5 1 394.39 384.07 15.60 o -8 5 1 220.58 210.89 8.16 o -7 5 1 987.23 1032.15 19.33 o -6 5 1 1112.30 1074.03 18.24 o 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862.96 931.65 20.76 o 5 6 1 197.16 218.28 15.27 o 6 6 1 3719.12 3875.63 63.24 o 7 6 1 20.62 35.94 4.43 o 8 6 1 73.15 93.58 6.63 o 9 6 1 469.58 454.57 16.08 o 10 6 1 1428.16 1500.38 66.19 o 11 6 1 7.55 -13.80 16.06 o 12 6 1 46.01 72.06 25.07 o -12 7 1 27.79 44.65 17.23 o -11 7 1 1.79 -12.53 12.53 o -10 7 1 29.31 39.95 21.93 o -9 7 1 2218.49 2322.92 47.64 o -8 7 1 621.50 635.50 18.08 o -7 7 1 553.08 594.50 37.99 o -6 7 1 128.94 156.05 7.23 o -5 7 1 2160.64 1969.23 33.76 o -4 7 1 6.39 16.29 4.13 o -3 7 1 1009.92 789.60 28.20 o -2 7 1 655.07 730.65 16.89 o -1 7 1 70.38 82.08 5.46 o 0 7 1 407.63 411.27 11.82 o 1 7 1 3909.79 3956.53 68.68 o 2 7 1 817.04 962.34 21.03 o 3 7 1 57.93 123.79 8.22 o 4 7 1 214.58 226.02 9.22 o 5 7 1 73.39 102.15 6.56 o 6 7 1 166.75 182.45 17.23 o 7 7 1 1233.44 1256.32 26.01 o 8 7 1 92.42 88.84 12.14 o 9 7 1 1788.35 1785.59 37.65 o 10 7 1 11.49 25.85 14.88 o 11 7 1 673.90 683.81 41.51 o 12 7 1 132.84 91.64 26.63 o -12 8 1 53.39 56.40 22.72 o -11 8 1 7.61 4.70 13.32 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o 2 9 1 1327.32 1508.64 31.57 o 3 9 1 2427.14 2540.16 49.02 o 4 9 1 1038.42 1034.45 22.21 o 5 9 1 1800.21 1851.86 34.72 o 6 9 1 275.23 266.45 20.76 o 7 9 1 26.35 31.33 7.07 o 8 9 1 452.58 457.95 17.23 o 9 9 1 302.20 361.10 14.88 o 10 9 1 206.70 186.42 24.28 o 11 9 1 26.46 25.85 24.28 o -11 10 1 741.23 715.93 46.21 o -10 10 1 344.38 393.21 32.11 o -9 10 1 76.96 85.38 14.10 o -8 10 1 123.22 125.33 9.40 o -7 10 1 2418.39 2507.18 75.20 o -6 10 1 811.22 843.65 31.72 o -5 10 1 1681.27 1764.21 70.89 o -4 10 1 780.46 833.82 19.94 o -3 10 1 450.22 521.54 16.89 o -2 10 1 1377.47 1492.28 32.68 o -1 10 1 2138.19 2167.55 43.20 o 0 10 1 226.85 280.62 11.59 o 1 10 1 1312.97 1514.79 33.51 o 2 10 1 373.31 376.27 14.10 o 3 10 1 258.89 254.66 15.67 o 4 10 1 0.24 11.75 7.20 o 5 10 1 1418.80 1428.18 64.62 o 6 10 1 1001.20 1051.94 76.37 o 7 10 1 1656.97 1522.38 36.42 o 8 10 1 47.62 44.65 10.18 o 9 10 1 593.10 556.92 18.02 o 10 10 1 24.45 15.67 21.15 o -10 11 1 118.37 133.94 21.15 o -9 11 1 279.36 287.47 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