#------------------------------------------------------------------------------ #$Date: 2020-02-27 07:51:45 +0200 (Thu, 27 Feb 2020) $ #$Revision: 248485 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021990.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_2021990 _cell_angle_alpha 90.000 _cell_angle_beta 98.924 _cell_angle_gamma 90.000 _cell_length_a 9.1944 _cell_length_b 8.3134 _cell_length_c 9.3798 _exptl_crystal_F_000 610.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file fn3331Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 220.30 264.33 6.24 o 3 0 0 26.46 25.83 3.43 o 4 0 0 495.18 381.66 14.18 o 5 0 0 1096.43 1099.63 25.36 o 6 0 0 1056.28 1021.70 26.41 o 7 0 0 23697.04 23806.87 241.81 o 8 0 0 154.44 161.82 11.89 o 9 0 0 1787.11 1766.38 51.99 o 10 0 0 492.92 475.17 41.53 o 11 0 0 184.82 166.17 27.26 o 12 0 0 1.51 2.42 10.13 o 1 1 0 186.68 211.84 3.35 o 2 1 0 679.60 681.92 11.52 o 3 1 0 7028.50 7033.41 80.96 o 4 1 0 63.61 47.39 3.11 o 5 1 0 7899.99 7928.39 64.28 o 6 1 0 381.48 396.57 9.61 o 7 1 0 2543.47 2567.56 42.23 o 8 1 0 245.87 258.96 13.51 o 9 1 0 566.97 620.87 29.98 o 10 1 0 128.77 136.12 11.98 o 11 1 0 31.11 32.41 10.44 o 12 1 0 2262.55 2259.01 88.60 o 0 2 0 16.69 11.60 5.86 o 1 2 0 60.74 64.07 3.73 o 2 2 0 1067.00 959.97 12.70 o 3 2 0 7280.28 6908.63 71.85 o 4 2 0 9903.12 9934.80 102.75 o 5 2 0 57.65 59.15 5.03 o 6 2 0 3412.53 3371.75 50.40 o 7 2 0 0.96 -0.27 4.39 o 8 2 0 21.40 17.36 5.59 o 9 2 0 267.08 264.56 15.31 o 10 2 0 58.70 61.24 11.76 o 11 2 0 164.05 145.80 16.10 o 12 2 0 198.82 172.47 21.09 o 1 3 0 9962.79 9640.63 118.41 o 2 3 0 823.25 840.58 15.36 o 3 3 0 3417.11 3328.29 38.77 o 4 3 0 1183.84 1192.38 26.87 o 5 3 0 340.66 349.84 14.40 o 6 3 0 5001.51 5036.01 107.03 o 7 3 0 197.55 200.07 12.63 o 8 3 0 69.15 73.54 11.44 o 9 3 0 1544.26 1530.26 39.16 o 10 3 0 996.01 1033.81 46.50 o 11 3 0 73.49 72.84 12.56 o 12 3 0 7.79 7.51 9.34 o 0 4 0 649.80 835.85 31.54 o 1 4 0 2943.75 2928.77 45.03 o 2 4 0 9902.67 9945.07 75.97 o 3 4 0 8306.50 8278.07 83.65 o 4 4 0 5471.56 5389.99 63.06 o 5 4 0 3063.64 2894.27 42.25 o 6 4 0 1260.60 1265.17 31.13 o 7 4 0 7.94 13.67 7.86 o 8 4 0 241.61 229.43 16.92 o 9 4 0 1161.33 1192.71 39.67 o 10 4 0 1886.68 1862.50 52.31 o 11 4 0 1445.36 1298.91 68.50 o 12 4 0 703.97 743.52 53.37 o 1 5 0 585.46 564.28 17.99 o 2 5 0 2106.29 2124.72 30.89 o 3 5 0 3082.64 3021.07 41.22 o 4 5 0 2274.86 2283.80 34.91 o 5 5 0 813.18 804.11 22.92 o 6 5 0 54.77 46.22 8.34 o 7 5 0 21.78 39.05 8.67 o 8 5 0 898.24 873.16 34.32 o 9 5 0 354.66 393.27 29.77 o 10 5 0 631.26 698.30 30.52 o 11 5 0 379.23 355.74 35.69 o 0 6 0 1810.14 1683.87 67.13 o 1 6 0 5665.04 5781.79 79.42 o 2 6 0 3.06 10.93 3.39 o 3 6 0 271.59 284.10 12.34 o 4 6 0 134.83 143.96 9.40 o 5 6 0 35.35 32.97 9.63 o 6 6 0 1209.50 1192.71 42.55 o 7 6 0 673.17 687.16 31.01 o 8 6 0 3644.00 3627.73 82.49 o 9 6 0 262.34 244.32 22.56 o 10 6 0 16.76 13.85 8.20 o 1 7 0 62.18 46.79 8.56 o 2 7 0 2653.04 2582.68 44.40 o 3 7 0 113.66 108.13 9.15 o 4 7 0 47.19 55.00 11.46 o 5 7 0 621.35 636.24 37.23 o 6 7 0 79.39 57.69 13.05 o 7 7 0 218.81 214.51 20.55 o 8 7 0 333.54 339.47 31.09 o 9 7 0 34.97 55.86 19.27 o 10 7 0 10.18 23.99 13.39 o 0 8 0 620.21 612.74 47.26 o 1 8 0 207.73 218.54 16.00 o 2 8 0 18.35 21.34 5.65 o 3 8 0 643.25 684.40 31.70 o 4 8 0 3.05 12.81 9.97 o 5 8 0 2033.47 2169.24 103.64 o 6 8 0 387.22 400.16 32.77 o 7 8 0 1313.88 1239.53 61.98 o 8 8 0 946.18 1007.95 55.02 o 9 8 0 94.07 109.82 27.06 o 1 9 0 985.27 961.33 36.93 o 2 9 0 3346.98 3434.59 72.69 o 3 9 0 1227.62 1329.66 57.52 o 4 9 0 17.55 24.83 12.24 o 5 9 0 655.60 645.89 42.66 o 6 9 0 429.37 457.88 37.19 o 7 9 0 34.49 54.62 15.42 o 8 9 0 12.57 21.24 14.76 o 0 10 0 157.00 157.17 23.51 o 1 10 0 808.68 819.58 33.81 o 2 10 0 1215.20 1233.54 49.75 o 3 10 0 788.03 828.94 48.22 o 4 10 0 898.00 884.33 51.25 o 5 10 0 386.06 469.27 38.50 o 6 10 0 169.88 175.82 25.82 o 1 11 0 649.86 662.92 35.08 o 2 11 0 29.04 6.51 10.29 o 3 11 0 12.59 0.13 11.71 o 4 11 0 412.68 426.37 38.22 o -12 1 1 322.10 308.32 24.76 o -11 1 1 2439.88 2333.55 72.26 o -10 1 1 1694.68 1693.96 44.71 o -9 1 1 23.70 24.40 5.46 o -8 1 1 74.57 74.80 6.63 o -7 1 1 1135.81 1105.43 20.40 o -6 1 1 48.90 43.27 2.95 o -5 1 1 7516.45 7930.88 54.09 o -4 1 1 8806.98 8666.64 69.28 o -3 1 1 2260.46 2161.35 28.73 o -2 1 1 1591.88 1577.64 34.38 o -1 1 1 4320.40 4474.04 54.38 o 0 1 1 65.21 68.18 2.15 o 1 1 1 6266.08 6616.14 80.49 o 2 1 1 6658.73 7087.02 88.70 o 3 1 1 874.47 734.05 12.59 o 4 1 1 997.39 993.30 21.93 o 5 1 1 1899.92 1863.28 22.36 o 6 1 1 1710.58 1685.37 23.91 o 7 1 1 842.15 833.53 20.54 o 8 1 1 8.87 13.25 5.31 o 9 1 1 2347.46 2412.74 49.40 o 10 1 1 472.15 463.33 21.93 o 11 1 1 373.54 352.61 24.69 o 12 1 1 683.63 699.55 41.71 o -12 2 1 1580.26 1558.13 64.82 o -11 2 1 1008.48 1029.58 47.51 o -10 2 1 1329.05 1352.59 41.19 o -9 2 1 969.50 1004.64 32.16 o -8 2 1 39.33 36.68 6.11 o -7 2 1 20.50 36.08 5.88 o -6 2 1 260.09 265.06 10.87 o -5 2 1 5825.07 5973.51 50.45 o -4 2 1 1641.21 1682.23 22.97 o -3 2 1 847.88 678.05 14.01 o -2 2 1 22.11 35.16 2.94 o -1 2 1 159.88 172.23 5.28 o 0 2 1 346.57 378.40 10.89 o 1 2 1 14473.56 14933.33 285.43 o 2 2 1 7932.59 7851.59 66.93 o 3 2 1 2280.56 2539.12 35.78 o 4 2 1 59.24 42.37 3.66 o 5 2 1 2935.88 2996.42 33.42 o 6 2 1 11587.86 11642.13 108.51 o 7 2 1 849.67 842.40 25.28 o 8 2 1 5354.37 5287.87 75.51 o 9 2 1 1552.63 1535.48 38.73 o 10 2 1 628.70 660.62 26.89 o 11 2 1 49.87 60.13 13.26 o 12 2 1 230.80 262.84 29.84 o -12 3 1 852.09 791.73 46.91 o -11 3 1 390.71 368.84 26.21 o -10 3 1 16.04 10.01 6.23 o -9 3 1 811.36 806.62 30.48 o -8 3 1 2869.92 2927.30 58.23 o -7 3 1 5397.66 5438.81 77.81 o -6 3 1 3096.00 3009.82 41.39 o -5 3 1 1024.65 1012.40 19.19 o -4 3 1 2638.13 2636.38 25.60 o -3 3 1 20.09 49.48 3.46 o -2 3 1 32.72 24.97 2.95 o -1 3 1 395.52 303.53 9.04 o 0 3 1 4545.29 4429.08 66.95 o 1 3 1 14903.07 14587.91 134.94 o 2 3 1 1267.76 1205.73 21.72 o 3 3 1 204.02 231.93 8.79 o 4 3 1 6.79 16.95 4.39 o 5 3 1 37.48 32.03 4.27 o 6 3 1 1661.30 1638.50 29.55 o 7 3 1 111.28 126.17 10.49 o 8 3 1 1294.52 1262.75 34.61 o 9 3 1 170.05 173.12 15.86 o 10 3 1 54.05 66.96 10.16 o 11 3 1 1.99 11.39 10.74 o 12 3 1 534.26 466.84 34.85 o -12 4 1 51.04 56.64 14.49 o -11 4 1 406.51 363.83 27.41 o -10 4 1 267.37 298.04 18.80 o -9 4 1 529.41 522.08 24.06 o -8 4 1 1250.15 1288.87 36.32 o -7 4 1 0.33 20.46 8.91 o -6 4 1 186.71 174.25 11.12 o -5 4 1 1964.33 1916.18 26.18 o -4 4 1 95.67 99.53 5.11 o -3 4 1 625.78 638.35 13.73 o -2 4 1 19.73 25.88 3.50 o -1 4 1 1922.52 1974.00 39.27 o 0 4 1 5596.90 5557.21 73.11 o 1 4 1 1895.86 1904.38 39.19 o 2 4 1 73.78 106.02 7.11 o 3 4 1 2130.35 2119.80 32.92 o 4 4 1 663.71 670.85 15.44 o 5 4 1 1543.27 1513.98 34.07 o 6 4 1 484.36 504.97 23.07 o 7 4 1 1160.19 1099.09 35.40 o 8 4 1 283.27 257.48 18.97 o 9 4 1 1526.31 1519.54 73.02 o 10 4 1 2915.12 2936.59 68.30 o 11 4 1 1.31 16.98 10.04 o -11 5 1 17.46 21.05 11.26 o -10 5 1 119.75 123.26 14.81 o -9 5 1 410.10 386.54 21.85 o -8 5 1 154.71 167.75 15.98 o -7 5 1 239.68 227.89 14.68 o -6 5 1 136.78 149.69 11.82 o -5 5 1 979.03 961.64 22.61 o -4 5 1 242.84 237.87 10.19 o -3 5 1 6866.31 7004.62 64.09 o -2 5 1 9936.17 9955.45 81.58 o -1 5 1 67.65 73.21 9.86 o 0 5 1 4018.97 3986.50 54.96 o 1 5 1 2146.64 2239.70 35.56 o 2 5 1 715.23 707.74 17.05 o 3 5 1 471.33 482.56 15.97 o 4 5 1 651.19 674.45 19.27 o 5 5 1 2924.15 2806.51 73.05 o 6 5 1 667.05 668.25 28.01 o 7 5 1 4802.51 4749.93 83.91 o 8 5 1 1773.68 1710.37 49.19 o 9 5 1 452.29 488.44 26.81 o 10 5 1 136.99 140.81 15.69 o 11 5 1 144.45 140.32 20.12 o -11 6 1 183.15 153.84 17.49 o -10 6 1 515.10 464.68 28.71 o -9 6 1 2236.78 2192.87 60.26 o -8 6 1 510.32 523.28 27.93 o -7 6 1 183.58 192.33 16.56 o -6 6 1 1712.14 1763.55 51.62 o -5 6 1 1767.01 1793.04 38.24 o -4 6 1 304.67 306.05 11.54 o -3 6 1 68.35 66.02 6.68 o -2 6 1 6588.16 6546.50 75.67 o -1 6 1 6477.97 6532.06 97.31 o 0 6 1 408.68 394.95 18.60 o 1 6 1 436.41 426.23 16.15 o 2 6 1 928.70 944.81 19.08 o 3 6 1 1017.07 1008.84 21.95 o 4 6 1 2200.37 2193.61 51.61 o 5 6 1 2628.64 2595.38 65.54 o 6 6 1 1159.21 1065.77 48.04 o 7 6 1 0.07 14.94 9.89 o 8 6 1 189.94 165.80 21.46 o 9 6 1 332.53 345.13 26.83 o 10 6 1 34.85 27.69 8.73 o -10 7 1 155.02 155.71 22.17 o -9 7 1 232.71 220.38 22.62 o -8 7 1 16.54 20.47 9.96 o -7 7 1 1710.90 1665.86 54.89 o -6 7 1 1447.85 1531.20 50.51 o -5 7 1 481.65 494.82 26.90 o -4 7 1 391.34 422.63 19.84 o -3 7 1 343.26 383.02 16.66 o -2 7 1 250.40 251.20 14.04 o -1 7 1 8.63 10.50 7.29 o 0 7 1 1577.06 1576.18 41.45 o 1 7 1 3639.09 3612.43 55.19 o 2 7 1 993.86 1000.43 24.50 o 3 7 1 4046.53 3994.89 70.92 o 4 7 1 5574.69 5638.14 87.15 o 5 7 1 545.83 552.04 35.58 o 6 7 1 325.32 305.68 27.62 o 7 7 1 1027.35 972.13 66.45 o 8 7 1 50.92 61.67 17.17 o 9 7 1 47.97 51.84 14.94 o 10 7 1 1306.94 1322.07 64.53 o -9 8 1 1370.06 1398.11 66.66 o -8 8 1 109.11 129.08 21.56 o -7 8 1 47.07 49.85 15.18 o -6 8 1 253.97 250.99 28.55 o -5 8 1 1841.51 1769.01 98.22 o -4 8 1 59.32 61.39 13.36 o -3 8 1 10.62 18.81 5.75 o -2 8 1 3403.24 3547.54 61.90 o -1 8 1 1163.03 1159.67 36.93 o 0 8 1 945.59 874.83 35.80 o 1 8 1 138.84 148.51 14.26 o 2 8 1 1266.72 1282.76 48.14 o 3 8 1 0.50 4.97 5.32 o 4 8 1 472.05 536.66 30.06 o 5 8 1 834.68 833.18 46.00 o 6 8 1 275.76 280.97 28.32 o 7 8 1 42.50 94.38 18.53 o 8 8 1 78.81 92.94 32.32 o 9 8 1 242.20 231.73 28.16 o -8 9 1 0.97 9.25 9.78 o -7 9 1 53.33 62.36 17.51 o -6 9 1 578.47 600.35 42.29 o -5 9 1 923.03 994.27 52.52 o -4 9 1 122.16 106.82 17.87 o -3 9 1 276.54 292.34 22.62 o -2 9 1 2075.71 2103.49 51.31 o -1 9 1 5.97 13.86 6.69 o 0 9 1 1464.58 1442.64 45.36 o 1 9 1 608.67 593.76 31.72 o 2 9 1 89.93 91.10 12.07 o 3 9 1 19.14 23.50 10.07 o 4 9 1 813.73 826.03 47.01 o 5 9 1 900.31 950.50 52.08 o 6 9 1 95.70 106.33 19.63 o 7 9 1 1664.15 1741.02 74.92 o -6 10 1 205.40 231.65 29.21 o -5 10 1 87.22 120.64 20.73 o -4 10 1 383.04 388.53 34.37 o -3 10 1 114.12 139.25 20.56 o -2 10 1 415.53 411.34 26.13 o -1 10 1 1227.01 1238.50 53.66 o 0 10 1 37.78 66.25 10.43 o 1 10 1 26.60 29.86 10.03 o 2 10 1 121.81 115.74 18.60 o 3 10 1 1772.41 1795.18 72.75 o 4 10 1 27.99 29.34 18.95 o 5 10 1 89.28 97.62 25.72 o 6 10 1 279.92 293.99 31.07 o -4 11 1 3.35 42.13 14.16 o -3 11 1 248.78 215.74 23.72 o -2 11 1 435.21 489.98 30.64 o -1 11 1 709.04 747.72 37.49 o 0 11 1 220.62 242.59 20.28 o 1 11 1 1698.78 1753.88 53.25 o 2 11 1 389.04 397.86 35.32 o 3 11 1 248.15 234.15 40.25 o 4 11 1 18.53 29.35 14.39 o -12 0 2 919.21 915.02 113.03 o -11 0 2 1074.84 943.08 75.40 o -10 0 2 2834.35 2840.25 105.23 o -9 0 2 27.54 29.36 9.46 o -8 0 2 1974.78 2097.98 42.90 o -7 0 2 7882.49 7910.22 98.53 o -6 0 2 2084.07 2143.96 48.26 o -5 0 2 20191.53 20051.76 156.11 o -4 0 2 12214.60 12916.71 103.56 o -3 0 2 9407.90 9190.31 75.53 o -2 0 2 2189.29 2045.33 26.81 o -1 0 2 2481.28 2609.58 56.52 o 0 0 2 1220.78 1336.04 25.82 o 1 0 2 1801.60 1942.60 46.45 o 2 0 2 25019.04 25129.25 291.07 o 3 0 2 721.35 663.15 21.33 o 4 0 2 30.64 47.13 5.42 o 5 0 2 6521.36 6325.71 73.74 o 6 0 2 1219.68 1204.20 26.17 o 7 0 2 2221.74 2317.55 47.36 o 8 0 2 606.37 624.95 25.52 o 9 0 2 404.59 361.96 28.81 o 10 0 2 600.59 602.08 52.33 o 11 0 2 614.25 581.02 41.43 o 12 0 2 60.79 56.35 26.09 o -12 1 2 32.65 44.21 10.92 o -11 1 2 64.89 45.13 14.25 o -10 1 2 4.27 16.04 7.49 o -9 1 2 3323.06 3312.56 52.22 o -8 1 2 145.24 154.15 8.30 o -7 1 2 696.19 703.34 13.45 o -6 1 2 680.67 667.46 10.60 o -5 1 2 2452.88 2426.32 22.38 o -4 1 2 3949.88 4018.03 29.72 o -3 1 2 3778.30 4079.08 49.57 o -2 1 2 32155.41 31865.76 217.19 o -1 1 2 255.30 277.71 8.12 o 0 1 2 636.77 641.48 9.66 o 1 1 2 7654.53 7723.98 59.14 o 2 1 2 18475.82 18356.21 130.85 o 3 1 2 3245.11 3571.07 40.55 o 4 1 2 18.47 29.61 3.55 o 5 1 2 7198.21 7076.01 67.55 o 6 1 2 1694.66 1728.06 28.13 o 7 1 2 2549.48 2576.59 36.35 o 8 1 2 44.86 41.50 6.49 o 9 1 2 2026.02 2028.89 46.13 o 10 1 2 57.52 58.61 8.27 o 11 1 2 325.61 344.09 24.91 o 12 1 2 174.96 181.93 31.17 o -12 2 2 196.97 206.57 23.77 o -11 2 2 2209.30 2188.05 66.57 o -10 2 2 203.38 186.41 14.79 o -9 2 2 226.26 267.58 15.56 o -8 2 2 2346.55 2289.03 41.66 o -7 2 2 1700.69 1736.77 27.75 o -6 2 2 130.97 137.50 9.38 o -5 2 2 49.37 50.56 4.51 o -4 2 2 1516.67 1442.51 19.58 o -3 2 2 123.62 139.01 5.01 o -2 2 2 1998.28 1838.12 25.03 o -1 2 2 31442.60 31158.49 284.97 o 0 2 2 2546.04 2517.52 40.83 o 1 2 2 8092.49 7849.75 72.23 o 2 2 2 2354.99 2358.23 31.62 o 3 2 2 1809.93 1875.47 25.07 o 4 2 2 173.24 182.70 7.88 o 5 2 2 501.07 522.82 14.74 o 6 2 2 4338.19 4363.73 48.86 o 7 2 2 475.37 476.32 17.17 o 8 2 2 4825.83 4885.52 79.13 o 9 2 2 735.48 724.96 27.02 o 10 2 2 944.15 974.37 34.54 o 11 2 2 689.43 687.35 32.24 o 12 2 2 104.70 85.84 17.95 o -12 3 2 71.43 75.31 16.18 o -11 3 2 1181.01 1122.51 47.53 o -10 3 2 442.39 431.90 22.43 o -9 3 2 904.79 909.91 28.23 o -8 3 2 2154.84 2128.38 41.58 o -7 3 2 1794.09 1797.69 32.83 o -6 3 2 40.01 42.26 5.17 o -5 3 2 591.85 605.37 13.34 o -4 3 2 9550.13 9495.66 85.40 o -3 3 2 948.42 898.20 17.02 o -2 3 2 313.50 340.84 10.25 o -1 3 2 2.08 8.15 2.54 o 0 3 2 5533.52 5781.39 90.75 o 1 3 2 791.13 969.52 18.56 o 2 3 2 1034.49 1164.27 20.89 o 3 3 2 1227.39 1130.83 24.61 o 4 3 2 2793.99 2739.92 41.09 o 5 3 2 623.75 645.73 14.42 o 6 3 2 170.75 165.55 9.27 o 7 3 2 54.09 53.97 7.75 o 8 3 2 218.71 247.64 15.69 o 9 3 2 295.79 287.10 17.93 o 10 3 2 41.08 38.55 8.57 o 11 3 2 1334.87 1333.73 58.53 o -12 4 2 698.19 644.83 42.99 o -11 4 2 651.57 618.18 36.29 o -10 4 2 1413.99 1401.63 42.29 o -9 4 2 622.77 609.43 22.30 o -8 4 2 3.64 9.24 5.17 o -7 4 2 56.72 73.53 6.92 o -6 4 2 2636.06 2550.76 40.95 o -5 4 2 5007.15 5068.96 53.68 o -4 4 2 9329.94 9564.85 81.21 o -3 4 2 6759.68 6796.41 62.58 o -2 4 2 748.40 684.68 20.90 o -1 4 2 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