#------------------------------------------------------------------------------ #$Date: 2019-04-09 05:47:05 +0300 (Tue, 09 Apr 2019) $ #$Revision: 214560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021561.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_2021561 _cell_angle_alpha 90.000 _cell_angle_beta 119.158 _cell_angle_gamma 90.000 _cell_length_a 9.5199 _cell_length_b 8.6700 _cell_length_c 9.5471 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file fn3303Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.42 _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 12006.16 12185.12 330.86 o 3 0 0 1086.77 1154.43 25.39 o 4 0 0 11067.89 11721.70 199.32 o 5 0 0 1487.81 1488.53 40.82 o 6 0 0 10605.60 10561.54 169.84 o 7 0 0 39.62 57.87 14.91 o 8 0 0 133.80 133.10 35.43 o 9 0 0 1246.40 1155.94 75.57 o 10 0 0 4833.40 4775.82 149.27 o 11 0 0 11.48 38.18 23.69 o 1 1 0 794.72 813.14 12.44 o 2 1 0 5343.38 5340.91 51.38 o 3 1 0 1496.70 1559.08 29.11 o 4 1 0 5106.32 4596.10 56.45 o 5 1 0 70.28 107.25 12.54 o 6 1 0 2050.85 2114.26 38.41 o 7 1 0 1722.29 1644.81 35.44 o 8 1 0 75.71 96.08 12.25 o 9 1 0 35.14 84.28 18.06 o 10 1 0 2359.22 2419.94 73.03 o 11 1 0 188.68 193.73 22.30 o 0 2 0 7598.10 7977.66 107.82 o 1 2 0 9.42 13.05 2.04 o 2 2 0 2205.58 2356.71 35.47 o 3 2 0 588.09 574.81 14.07 o 4 2 0 95.83 120.73 8.48 o 5 2 0 968.32 930.65 30.04 o 6 2 0 394.96 441.13 21.27 o 7 2 0 56.68 55.90 10.36 o 8 2 0 83.16 83.74 11.35 o 9 2 0 38.01 52.89 14.47 o 10 2 0 47.95 64.09 13.91 o 11 2 0 37.97 55.87 22.02 o 1 3 0 437.96 454.36 13.29 o 2 3 0 3895.45 3918.75 33.04 o 3 3 0 162.71 158.26 7.67 o 4 3 0 415.76 388.78 11.82 o 5 3 0 4.00 5.49 3.04 o 6 3 0 645.96 619.48 24.72 o 7 3 0 38.02 47.20 9.87 o 8 3 0 150.42 177.87 15.76 o 9 3 0 164.04 171.05 18.58 o 10 3 0 16.88 8.46 18.77 o 11 3 0 100.86 108.75 24.79 o 0 4 0 12763.22 12352.70 133.35 o 1 4 0 1127.69 1200.56 19.20 o 2 4 0 487.71 484.83 11.70 o 3 4 0 3.50 10.52 4.21 o 4 4 0 2963.58 2850.03 37.72 o 5 4 0 3001.74 3023.23 52.04 o 6 4 0 3026.79 3150.82 45.94 o 7 4 0 4.42 10.92 7.94 o 8 4 0 17.08 56.19 16.21 o 9 4 0 452.94 378.96 31.15 o 10 4 0 591.22 597.15 48.84 o 11 4 0 147.16 122.19 23.96 o 1 5 0 1090.55 1126.42 31.75 o 2 5 0 10031.74 10303.87 80.34 o 3 5 0 1283.17 1211.94 20.48 o 4 5 0 11645.00 11429.17 101.35 o 5 5 0 18.41 30.23 5.86 o 6 5 0 6296.72 6215.19 94.26 o 7 5 0 1026.84 980.93 37.36 o 8 5 0 565.05 530.53 35.30 o 9 5 0 120.60 118.82 21.16 o 10 5 0 1288.56 1330.64 109.36 o 0 6 0 33432.34 33764.34 424.55 o 1 6 0 551.24 504.86 22.60 o 2 6 0 2508.19 2482.96 40.41 o 3 6 0 710.11 681.70 20.80 o 4 6 0 199.27 190.72 14.93 o 5 6 0 22.04 37.06 9.73 o 6 6 0 3172.27 3350.20 68.54 o 7 6 0 7.17 13.47 11.42 o 8 6 0 16.24 41.64 14.58 o 9 6 0 215.00 206.68 24.75 o 10 6 0 1553.29 1507.59 92.26 o 1 7 0 95.49 125.63 18.71 o 2 7 0 2489.50 2426.22 66.24 o 3 7 0 25.87 43.84 11.74 o 4 7 0 362.64 383.98 23.45 o 5 7 0 0.38 12.21 10.06 o 6 7 0 38.27 64.58 14.30 o 7 7 0 7.88 14.87 12.13 o 8 7 0 848.86 856.31 43.93 o 9 7 0 1.92 70.30 27.87 o 0 8 0 162.43 157.62 32.02 o 1 8 0 205.42 177.19 23.44 o 2 8 0 1438.97 1347.00 53.00 o 3 8 0 58.41 103.45 15.58 o 4 8 0 1595.43 1501.89 47.73 o 5 8 0 159.40 143.54 19.23 o 6 8 0 152.53 165.46 23.02 o 7 8 0 12.70 28.02 15.17 o 8 8 0 92.00 34.83 39.76 o 1 9 0 736.81 778.89 49.03 o 2 9 0 4029.52 4000.26 111.36 o 3 9 0 293.85 323.36 29.78 o 4 9 0 841.70 809.76 40.87 o 5 9 0 28.73 34.29 15.73 o 6 9 0 604.73 621.65 42.18 o 7 9 0 107.09 108.68 27.51 o 0 10 0 2161.67 2199.46 199.98 o 1 10 0 331.81 359.94 39.88 o 2 10 0 381.15 369.59 37.20 o 3 10 0 37.29 8.57 16.68 o 4 10 0 623.79 626.25 47.81 o 5 10 0 807.76 652.54 64.78 o 6 10 0 1526.55 1521.42 76.32 o 1 11 0 58.28 62.01 23.78 o 2 11 0 179.65 229.27 35.29 o 3 11 0 7.54 6.54 18.77 o 4 11 0 2232.16 2161.34 93.19 o 5 11 0 43.35 62.57 31.66 o 0 12 0 111.81 79.51 53.89 o 1 12 0 4.14 25.84 21.36 o 2 12 0 828.67 889.45 64.77 o -12 1 1 150.83 150.60 19.31 o -11 1 1 17.18 17.94 12.62 o -10 1 1 10.93 18.76 16.67 o -9 1 1 3452.19 3513.31 74.74 o -8 1 1 211.56 234.88 15.29 o -7 1 1 231.04 254.80 16.18 o -6 1 1 1528.92 1409.91 31.26 o -5 1 1 41.61 51.50 9.11 o -4 1 1 2068.21 2049.06 23.80 o -3 1 1 16510.55 16297.01 109.17 o -2 1 1 321.75 341.70 8.85 o -1 1 1 1229.68 1312.41 26.85 o 0 1 1 120.88 122.44 4.03 o 1 1 1 6976.58 7221.35 78.45 o 2 1 1 53.08 70.95 5.20 o 3 1 1 8902.00 9128.70 96.17 o 4 1 1 922.17 900.15 28.21 o 5 1 1 280.09 281.59 17.67 o 6 1 1 554.46 558.63 28.05 o 7 1 1 6917.83 6898.35 120.52 o 8 1 1 284.04 311.86 27.63 o 9 1 1 12.56 42.68 27.41 o 10 1 1 73.36 72.81 20.07 o 11 1 1 33.59 48.81 22.67 o -11 2 1 879.77 914.07 43.04 o -10 2 1 371.62 458.18 33.33 o -9 2 1 235.41 262.36 19.69 o 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1 3305.27 3380.83 35.79 o 4 3 1 5.50 15.23 5.56 o 5 3 1 5331.78 5146.69 70.48 o 6 3 1 115.11 122.51 16.11 o 7 3 1 5783.28 5704.15 83.49 o 8 3 1 1114.28 1076.98 39.98 o 9 3 1 556.54 587.55 56.47 o 10 3 1 31.74 63.69 18.27 o -11 4 1 172.99 192.48 69.64 o -10 4 1 33.27 29.55 16.73 o -9 4 1 236.84 239.20 23.15 o -8 4 1 1.62 15.26 9.21 o -7 4 1 11.92 38.29 8.07 o -6 4 1 83.71 72.11 7.38 o -5 4 1 15772.25 15748.25 117.58 o -4 4 1 1183.84 1180.12 20.64 o -3 4 1 5395.41 5583.37 50.70 o -2 4 1 47.77 52.51 6.35 o -1 4 1 178.95 220.57 10.87 o 0 4 1 632.84 635.38 15.11 o 1 4 1 18141.49 19081.71 143.62 o 2 4 1 5.70 11.15 3.99 o 3 4 1 8687.65 8462.62 143.23 o 4 4 1 526.49 507.41 15.30 o 5 4 1 2698.57 2550.44 41.50 o 6 4 1 30.32 33.61 8.08 o 7 4 1 503.37 417.35 27.44 o 8 4 1 8.02 30.69 15.67 o 9 4 1 3.65 -5.29 14.28 o 10 4 1 229.17 321.95 42.49 o -11 5 1 31.80 37.88 42.87 o -10 5 1 52.89 68.49 20.07 o -9 5 1 96.02 141.42 19.90 o -8 5 1 250.38 245.28 21.19 o -7 5 1 606.89 612.69 26.16 o -6 5 1 34.78 54.10 8.66 o -5 5 1 0.16 11.17 5.76 o -4 5 1 5.28 3.21 5.38 o -3 5 1 9.81 26.55 6.29 o -2 5 1 62.65 70.56 8.06 o -1 5 1 3884.93 3931.55 56.88 o 0 5 1 51.50 67.48 9.48 o 1 5 1 1918.53 1901.14 60.22 o 2 5 1 415.39 385.13 15.44 o 3 5 1 989.25 1013.97 29.21 o 4 5 1 0.74 14.82 8.19 o 5 5 1 943.45 929.88 28.91 o 6 5 1 20.69 28.21 9.69 o 7 5 1 97.98 141.46 21.72 o 8 5 1 5.50 32.89 16.87 o 9 5 1 126.27 136.19 22.78 o 10 5 1 42.46 39.32 31.66 o -10 6 1 657.44 586.31 43.82 o -9 6 1 34.90 79.89 19.53 o -8 6 1 56.41 70.57 13.55 o -7 6 1 2115.22 2112.14 53.99 o -6 6 1 798.70 807.43 32.14 o -5 6 1 748.16 780.29 24.16 o -4 6 1 228.23 242.91 15.14 o -3 6 1 1091.09 1124.05 26.89 o -2 6 1 23.91 32.84 8.61 o -1 6 1 7508.01 7602.40 107.66 o 0 6 1 1365.47 1440.62 37.06 o 1 6 1 3751.73 3532.90 83.00 o 2 6 1 0.86 10.26 9.61 o 3 6 1 718.07 733.11 26.88 o 4 6 1 391.02 384.29 23.51 o 5 6 1 3640.88 3629.67 61.17 o 6 6 1 413.26 379.68 25.34 o 7 6 1 446.82 456.51 43.17 o 8 6 1 304.10 277.43 33.34 o 9 6 1 787.68 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1475.75 1474.72 59.47 o 6 8 1 271.56 282.55 25.90 o 7 8 1 243.34 243.99 28.89 o 8 8 1 173.85 177.48 37.75 o -8 9 1 110.46 85.57 25.09 o -7 9 1 423.95 346.16 34.05 o -6 9 1 37.82 45.05 15.43 o -5 9 1 118.27 107.39 26.29 o -4 9 1 6.12 3.67 13.03 o -3 9 1 271.25 274.29 25.03 o -2 9 1 1.88 13.36 14.50 o -1 9 1 515.59 516.68 36.07 o 0 9 1 104.45 105.75 31.79 o 1 9 1 1858.41 1795.48 73.81 o 2 9 1 338.67 355.48 34.54 o 3 9 1 803.33 771.96 43.15 o 4 9 1 18.39 38.03 14.38 o 5 9 1 1707.27 1789.38 69.42 o 6 9 1 62.51 86.65 20.95 o 7 9 1 1132.99 1157.93 70.98 o -7 10 1 321.94 293.48 37.67 o -6 10 1 133.05 202.24 34.41 o -5 10 1 460.94 451.74 37.95 o -4 10 1 45.39 33.38 18.19 o -3 10 1 1596.87 1674.96 88.71 o -2 10 1 60.86 87.32 23.61 o -1 10 1 1165.36 1168.77 64.49 o 0 10 1 126.98 96.83 22.74 o 1 10 1 113.52 121.72 25.65 o 2 10 1 6.12 20.76 18.39 o 3 10 1 738.30 747.87 45.74 o 4 10 1 5.04 6.99 16.14 o 5 10 1 428.88 490.30 44.66 o 6 10 1 383.10 387.13 44.46 o -5 11 1 355.04 460.13 45.85 o -4 11 1 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4541.77 309.34 o 9 0 2 49.25 70.23 28.23 o 10 0 2 12.66 2.06 21.55 o -12 1 2 180.77 182.54 21.11 o -11 1 2 106.62 158.69 18.88 o -10 1 2 54.90 112.46 15.85 o -9 1 2 361.09 371.34 21.92 o -8 1 2 4371.16 4421.28 68.96 o -7 1 2 945.49 905.12 27.70 o -6 1 2 776.03 796.35 21.87 o -5 1 2 234.08 260.14 11.02 o -4 1 2 297.24 185.11 8.11 o -3 1 2 778.82 791.37 13.95 o -2 1 2 2395.11 2472.33 38.09 o -1 1 2 309.67 321.13 6.98 o 0 1 2 7629.58 7949.94 92.57 o 1 1 2 175.15 172.23 5.83 o 2 1 2 11348.09 10438.97 92.51 o 3 1 2 1852.84 1819.78 40.82 o 4 1 2 2775.02 2772.66 55.44 o 5 1 2 118.79 120.67 15.26 o 6 1 2 16.37 38.45 16.63 o 7 1 2 441.32 411.01 35.50 o 8 1 2 5604.53 5501.84 136.63 o 9 1 2 85.60 98.56 21.76 o 10 1 2 37.07 65.20 30.73 o -12 2 2 5.31 27.67 14.45 o -11 2 2 1.42 9.51 12.76 o -10 2 2 352.94 356.20 25.64 o -9 2 2 46.17 41.05 10.77 o -8 2 2 30.03 40.41 9.36 o -7 2 2 0.45 18.57 7.14 o -6 2 2 790.50 825.87 21.91 o -5 2 2 9.33 15.81 4.66 o -4 2 2 17190.41 17552.64 125.27 o -3 2 2 395.28 418.89 8.88 o -2 2 2 9589.39 9453.78 95.26 o -1 2 2 769.57 788.42 17.54 o 0 2 2 136.26 118.79 4.70 o 1 2 2 75.68 69.23 3.80 o 2 2 2 903.71 934.29 21.45 o 3 2 2 363.73 351.97 20.10 o 4 2 2 37.64 57.63 11.70 o 5 2 2 823.22 804.62 32.31 o 6 2 2 2459.69 2198.88 78.78 o 7 2 2 57.56 55.43 15.67 o 8 2 2 725.67 698.64 41.43 o 9 2 2 4.07 -0.65 18.40 o 10 2 2 172.59 230.59 34.38 o -12 3 2 265.03 311.04 35.56 o -11 3 2 15.05 23.99 14.60 o -10 3 2 79.17 86.24 12.96 o -9 3 2 8.98 31.45 10.61 o -8 3 2 1272.10 1347.20 35.90 o -7 3 2 244.96 252.03 13.41 o -6 3 2 26.55 38.22 6.75 o -5 3 2 132.03 154.41 9.90 o -4 3 2 517.63 529.18 14.15 o -3 3 2 1308.62 1340.77 20.62 o -2 3 2 1592.35 1599.76 23.95 o -1 3 2 47.28 34.50 5.70 o 0 3 2 2069.12 2291.67 27.36 o 1 3 2 219.60 222.06 11.43 o 2 3 2 5850.80 6118.09 45.83 o 3 3 2 116.06 127.53 11.25 o 4 3 2 677.88 679.59 26.75 o 5 3 2 61.85 46.91 15.06 o 6 3 2 375.66 400.99 22.33 o 7 3 2 258.40 238.71 22.16 o 8 3 2 435.34 437.37 34.08 o 9 3 2 47.15 101.40 26.17 o 10 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