#------------------------------------------------------------------------------ #$Date: 2023-07-12 05:08:47 +0300 (Wed, 12 Jul 2023) $ #$Revision: 285171 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022815.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_2022815 _cell_angle_alpha 90.000 _cell_angle_beta 103.675 _cell_angle_gamma 90.000 _cell_length_a 15.5444 _cell_length_b 5.5388 _cell_length_c 20.1592 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file pk2690Isup2.hkl _cod_data_source_block I _shelx_title ' SH208' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.14 _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 4741.98 4787.05 41.32 o 3 0 0 4321.13 4292.87 30.57 o 4 0 0 3090.54 3172.40 34.67 o 5 0 0 693.49 630.65 28.60 o 6 0 0 1132.57 1073.37 23.35 o 7 0 0 109.25 113.29 19.95 o 8 0 0 2089.67 2033.92 33.66 o 9 0 0 209.89 224.15 15.66 o 10 0 0 94.86 87.41 17.32 o 11 0 0 1437.43 1453.68 53.85 o 12 0 0 866.13 849.79 31.13 o 13 0 0 365.24 357.98 23.62 o 14 0 0 676.52 655.75 41.46 o 15 0 0 1291.74 1161.60 69.66 o 16 0 0 980.21 917.53 28.49 o 17 0 0 913.30 759.91 55.56 o 18 0 0 58.46 37.52 86.86 o 19 0 0 192.59 104.90 97.76 o 1 1 0 76.73 78.79 14.01 o 2 1 0 1065.10 1014.01 17.70 o 3 1 0 35290.57 37891.90 180.25 o 4 1 0 13655.43 13758.44 67.94 o 5 1 0 11593.45 11882.11 119.55 o 6 1 0 25.11 27.83 13.24 o 7 1 0 370.43 361.62 14.53 o 8 1 0 1744.83 1827.35 24.52 o 9 1 0 130.06 135.53 10.33 o 10 1 0 13.90 7.09 12.07 o 11 1 0 144.31 151.83 11.99 o 12 1 0 386.93 380.97 15.03 o 13 1 0 1313.32 1295.03 20.16 o 14 1 0 729.44 686.28 21.07 o 15 1 0 51.20 58.72 15.32 o 16 1 0 20.22 19.41 15.14 o 17 1 0 104.89 87.61 14.76 o 18 1 0 99.91 168.37 66.69 o 19 1 0 41.73 58.88 110.43 o 0 2 0 4.83 30.20 25.88 o 1 2 0 66.83 75.62 18.98 o 2 2 0 63.97 45.48 19.54 o 3 2 0 1370.36 1364.59 31.61 o 4 2 0 1165.39 1070.79 34.91 o 5 2 0 1677.06 1574.47 31.26 o 6 2 0 2477.01 2423.84 29.51 o 7 2 0 342.72 322.52 16.03 o 8 2 0 2789.04 2862.84 32.17 o 9 2 0 6240.30 6324.55 77.85 o 10 2 0 5314.65 5285.85 48.18 o 11 2 0 1553.59 1479.42 24.48 o 12 2 0 211.30 239.50 18.39 o 13 2 0 17.10 28.95 16.86 o 14 2 0 125.22 115.75 17.71 o 15 2 0 434.67 408.64 20.11 o 16 2 0 2.01 9.28 19.88 o 17 2 0 81.35 32.60 32.27 o 18 2 0 22.34 13.49 23.61 o 1 3 0 29.45 75.90 23.64 o 2 3 0 86.75 141.55 28.64 o 3 3 0 465.96 453.23 25.41 o 4 3 0 31.84 22.78 19.92 o 5 3 0 367.97 387.48 23.09 o 6 3 0 1360.91 1377.04 29.26 o 7 3 0 1258.40 1226.69 28.21 o 8 3 0 319.62 320.08 23.85 o 9 3 0 1057.27 1051.19 30.67 o 10 3 0 64.88 74.92 23.05 o 11 3 0 2.32 42.60 31.34 o 12 3 0 91.02 97.10 28.69 o 13 3 0 383.61 374.02 26.79 o 14 3 0 278.55 244.94 22.72 o 15 3 0 13.23 9.80 23.67 o 16 3 0 65.21 74.64 23.60 o 17 3 0 94.33 79.89 38.07 o 0 4 0 85.69 64.25 38.13 o 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6 6 0 501.21 486.61 48.69 o 7 6 0 194.37 181.50 45.18 o 8 6 0 15.42 13.16 44.35 o 9 6 0 24.26 31.95 39.59 o 10 6 0 1.75 6.20 54.32 o 1 7 0 146.90 103.68 59.14 o 2 7 0 295.45 388.43 73.64 o 3 7 0 1.60 19.99 56.66 o 4 7 0 303.28 287.31 67.86 o -19 1 1 8.74 96.26 152.22 o -18 1 1 144.33 107.38 46.31 o -17 1 1 396.97 312.16 20.07 o -16 1 1 425.60 394.80 23.68 o -15 1 1 23.34 44.72 14.44 o -14 1 1 375.14 388.93 18.62 o -13 1 1 795.18 816.23 20.44 o -12 1 1 2456.26 2424.62 34.86 o -11 1 1 873.52 869.92 19.34 o -10 1 1 194.85 203.16 12.19 o -9 1 1 50.93 52.50 10.29 o -8 1 1 984.17 967.85 17.69 o -7 1 1 1028.09 1010.35 21.38 o -6 1 1 3236.31 3407.96 28.42 o -5 1 1 529.45 543.39 17.47 o -4 1 1 16.27 37.76 13.23 o -3 1 1 16220.62 16497.82 90.70 o -2 1 1 8.61 5.91 16.67 o -1 1 1 8.60 10.36 14.14 o 0 1 1 21.29 18.17 13.54 o 1 1 1 4760.12 4799.39 43.13 o 2 1 1 20622.02 21614.14 207.39 o 3 1 1 47148.87 52281.31 467.23 o 4 1 1 5909.84 6031.18 35.89 o 5 1 1 344.52 366.13 13.81 o 6 1 1 41.74 52.14 10.30 o 7 1 1 59.15 33.67 10.29 o 8 1 1 765.74 693.88 16.20 o 9 1 1 152.56 146.79 12.99 o 10 1 1 136.83 119.47 12.06 o 11 1 1 6.78 12.49 11.55 o 12 1 1 1717.73 1689.96 21.95 o 13 1 1 2186.11 2088.38 23.65 o 14 1 1 1464.87 1414.64 35.65 o 15 1 1 56.61 49.72 19.75 o 16 1 1 103.90 86.83 19.93 o 17 1 1 114.81 114.44 37.12 o 18 1 1 159.78 164.81 71.59 o 19 1 1 99.48 52.98 74.08 o -18 2 1 1.97 13.63 26.36 o -17 2 1 0.31 -2.03 18.41 o -16 2 1 16.71 44.61 18.84 o -15 2 1 383.16 347.02 21.36 o -14 2 1 5.53 -1.34 18.24 o -13 2 1 47.99 66.99 17.95 o -12 2 1 51.06 48.43 20.97 o -11 2 1 571.89 556.40 19.71 o -10 2 1 740.72 730.81 23.11 o -9 2 1 189.91 213.50 19.09 o -8 2 1 42.00 46.58 24.35 o -7 2 1 365.58 369.63 19.83 o -6 2 1 1313.88 1433.04 28.29 o -5 2 1 98.78 142.01 20.77 o -4 2 1 241.21 270.69 25.17 o -3 2 1 479.87 440.72 22.79 o -2 2 1 1895.95 1845.26 37.01 o -1 2 1 1268.42 1262.14 30.41 o 0 2 1 69.77 37.90 20.22 o 1 2 1 78.71 91.52 20.08 o 2 2 1 2.97 13.72 16.66 o 3 2 1 1876.07 1928.22 33.29 o 4 2 1 0.17 -16.61 16.61 o 5 2 1 2503.39 2576.40 35.81 o 6 2 1 9911.83 10157.85 59.36 o 7 2 1 5539.18 5571.91 40.94 o 8 2 1 47.24 68.04 14.98 o 9 2 1 2108.42 2141.04 39.06 o 10 2 1 2855.61 2910.56 46.90 o 11 2 1 1596.27 1524.60 21.43 o 12 2 1 102.46 94.56 13.72 o 13 2 1 16.70 12.36 25.99 o 14 2 1 4.43 -1.30 15.95 o 15 2 1 0.23 15.45 12.60 o 16 2 1 0.16 31.28 21.88 o 17 2 1 31.29 34.94 25.61 o 18 2 1 29.97 -74.00 74.00 o -17 3 1 143.19 161.69 34.32 o -16 3 1 9.37 9.16 19.29 o -15 3 1 55.94 54.45 20.69 o -14 3 1 4.75 20.62 24.96 o -13 3 1 127.91 120.32 33.09 o -12 3 1 247.00 221.66 24.90 o -11 3 1 31.76 33.41 21.55 o -10 3 1 98.78 109.47 23.95 o -9 3 1 947.81 938.08 31.22 o -8 3 1 4342.59 4274.83 46.96 o -7 3 1 10594.36 10632.08 82.24 o -6 3 1 3924.99 3785.07 45.06 o -5 3 1 127.28 79.67 28.61 o -4 3 1 11.24 24.43 22.02 o -3 3 1 682.51 633.13 28.04 o -2 3 1 2821.66 2735.99 36.86 o -1 3 1 3067.97 2935.52 48.60 o 0 3 1 93.32 82.21 22.09 o 1 3 1 699.67 688.46 35.10 o 2 3 1 129.12 124.99 21.88 o 3 3 1 74.06 127.00 28.02 o 4 3 1 751.69 665.80 24.30 o 5 3 1 2078.11 2039.55 39.91 o 6 3 1 2418.64 2364.37 41.44 o 7 3 1 1767.54 1720.10 42.85 o 8 3 1 3534.19 3566.30 42.21 o 9 3 1 153.18 207.09 20.72 o 10 3 1 1075.97 1092.43 32.33 o 11 3 1 973.84 1014.27 28.47 o 12 3 1 917.87 909.25 28.31 o 13 3 1 193.20 214.29 20.84 o 14 3 1 13.24 8.65 18.26 o 15 3 1 26.88 15.96 18.47 o 16 3 1 6.38 27.78 32.78 o 17 3 1 339.18 326.76 41.66 o -16 4 1 0.79 -4.63 22.75 o -15 4 1 52.56 27.21 23.87 o -14 4 1 288.77 333.08 35.62 o -13 4 1 60.01 86.73 36.43 o -12 4 1 806.23 830.18 38.60 o -11 4 1 1015.36 1094.85 39.60 o -10 4 1 462.38 488.83 35.49 o -9 4 1 35.46 67.45 32.70 o -8 4 1 273.98 285.59 30.64 o -7 4 1 139.08 104.93 32.56 o -6 4 1 590.16 588.43 40.30 o -5 4 1 9.56 29.70 28.52 o -4 4 1 1990.97 1969.95 42.58 o -3 4 1 3743.77 3673.03 49.82 o -2 4 1 890.07 898.46 56.76 o -1 4 1 144.62 182.76 28.55 o 0 4 1 740.30 760.37 35.27 o 1 4 1 425.92 455.48 57.80 o 2 4 1 1.56 49.39 26.19 o 3 4 1 0.43 -4.93 27.06 o 4 4 1 157.18 95.68 29.40 o 5 4 1 503.44 481.64 30.65 o 6 4 1 212.04 172.77 30.20 o 7 4 1 217.32 222.65 28.79 o 8 4 1 63.25 61.11 25.95 o 9 4 1 8.51 43.50 24.77 o 10 4 1 9.91 39.20 25.15 o 11 4 1 217.98 219.94 29.86 o 12 4 1 47.96 123.20 51.71 o 13 4 1 21.73 21.65 27.41 o 14 4 1 41.47 67.07 27.32 o 15 4 1 291.66 235.67 33.64 o 16 4 1 92.03 28.36 48.18 o -14 5 1 110.56 136.44 50.11 o -13 5 1 2.10 -17.97 39.14 o -12 5 1 89.03 105.15 40.11 o -11 5 1 355.88 410.99 38.14 o -10 5 1 304.50 375.98 41.88 o -9 5 1 144.29 216.67 38.94 o -8 5 1 80.03 121.76 36.49 o -7 5 1 56.64 43.47 37.27 o -6 5 1 4.81 24.24 48.23 o -5 5 1 281.35 292.97 41.38 o -4 5 1 154.29 176.91 39.84 o -3 5 1 683.98 769.56 41.17 o -2 5 1 1178.23 1215.74 48.24 o -1 5 1 792.16 786.93 50.18 o 0 5 1 508.67 563.08 42.57 o 1 5 1 904.57 892.50 42.55 o 2 5 1 1500.95 1416.96 67.30 o 3 5 1 140.84 157.02 41.10 o 4 5 1 154.03 140.20 36.00 o 5 5 1 6.38 14.86 37.54 o 6 5 1 169.63 159.97 41.81 o 7 5 1 724.61 729.62 40.30 o 8 5 1 862.95 886.49 39.27 o 9 5 1 298.69 334.73 37.63 o 10 5 1 29.71 47.82 37.41 o 11 5 1 5.33 30.14 31.77 o 12 5 1 5.82 34.43 31.68 o 13 5 1 45.81 34.30 46.41 o -10 6 1 299.29 297.63 49.67 o -9 6 1 0.03 29.44 43.60 o -8 6 1 14.05 39.69 43.12 o -7 6 1 4.40 -8.09 64.04 o -6 6 1 24.58 48.73 47.49 o -5 6 1 12.68 124.98 54.33 o -4 6 1 265.19 403.59 56.55 o -3 6 1 68.38 46.95 44.30 o -2 6 1 2.59 -22.28 52.53 o -1 6 1 932.75 932.01 56.02 o 0 6 1 2.52 60.44 54.05 o 1 6 1 145.70 117.82 49.85 o 2 6 1 252.87 321.96 50.25 o 3 6 1 3.28 31.52 41.92 o 4 6 1 169.63 130.47 47.83 o 5 6 1 112.19 180.63 53.69 o 6 6 1 14.61 -20.17 63.61 o 7 6 1 39.71 21.46 45.30 o 8 6 1 3.81 16.45 45.38 o 9 6 1 0.98 12.92 42.83 o 10 6 1 1.26 32.60 42.62 o -4 7 1 361.96 400.44 69.52 o -3 7 1 100.25 97.87 77.07 o -2 7 1 101.80 198.09 59.47 o -1 7 1 185.97 185.88 55.93 o 0 7 1 168.36 195.86 60.95 o 1 7 1 627.92 653.07 65.61 o 2 7 1 150.89 182.57 60.69 o 3 7 1 85.65 53.96 56.68 o 4 7 1 54.02 159.49 54.46 o -19 0 2 246.35 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722.28 972.57 109.78 o 18 0 2 22.25 -7.25 148.92 o 19 0 2 2.66 -74.08 100.92 o -19 1 2 174.18 151.04 34.18 o -18 1 2 334.10 262.05 49.59 o -17 1 2 37.18 41.06 18.91 o -16 1 2 59.53 70.41 20.38 o -15 1 2 122.33 111.00 19.99 o -14 1 2 54.18 62.44 17.23 o -13 1 2 0.40 -6.00 14.74 o -12 1 2 175.10 184.77 19.71 o -11 1 2 91.95 107.99 13.67 o -10 1 2 990.72 1005.30 22.09 o -9 1 2 717.79 691.61 17.47 o -8 1 2 246.85 286.50 14.77 o -7 1 2 508.03 537.33 17.69 o -6 1 2 195.82 211.48 14.55 o -5 1 2 48.05 34.51 14.42 o -4 1 2 665.67 628.95 28.07 o -3 1 2 3444.42 3570.94 32.56 o -2 1 2 3210.22 3295.12 30.31 o -1 1 2 1263.50 1259.89 20.36 o 0 1 2 236.75 232.84 17.51 o 1 1 2 169.02 164.74 18.30 o 2 1 2 17877.77 18301.19 129.85 o 3 1 2 6401.41 6547.66 38.15 o 4 1 2 32.13 33.64 8.19 o 5 1 2 1072.28 1095.52 14.48 o 6 1 2 908.51 921.74 14.80 o 7 1 2 135.00 133.68 9.38 o 8 1 2 1444.67 1369.02 18.40 o 9 1 2 707.61 711.16 16.79 o 10 1 2 17.09 30.44 12.45 o 11 1 2 744.67 760.13 19.83 o 12 1 2 1468.53 1425.12 24.77 o 13 1 2 752.66 696.34 35.08 o 14 1 2 20.63 18.84 13.63 o 15 1 2 37.51 32.19 17.93 o 16 1 2 0.18 -3.15 28.18 o 17 1 2 0.05 -18.70 67.54 o 18 1 2 34.52 26.95 56.62 o -19 2 2 81.01 134.77 41.67 o -18 2 2 94.52 117.42 35.66 o -17 2 2 60.22 78.16 24.06 o -16 2 2 44.80 47.83 21.10 o -15 2 2 404.49 425.99 22.89 o -14 2 2 222.72 196.89 20.19 o -13 2 2 57.24 47.47 17.13 o -12 2 2 156.38 196.44 17.75 o -11 2 2 1183.69 1203.17 23.98 o -10 2 2 2955.08 2945.74 34.25 o -9 2 2 1511.55 1543.57 38.08 o -8 2 2 21.06 46.81 17.33 o -7 2 2 6.39 7.99 17.36 o -6 2 2 6922.48 7203.58 64.78 o -5 2 2 3261.07 3016.37 34.85 o -4 2 2 6604.79 6771.12 60.50 o -3 2 2 111.23 111.88 21.94 o -2 2 2 1290.38 1298.32 28.52 o -1 2 2 34.00 87.59 19.53 o 0 2 2 3581.16 3481.63 35.40 o 1 2 2 4506.65 4488.14 41.36 o 2 2 2 442.79 389.54 23.07 o 3 2 2 2.49 -8.65 16.37 o 4 2 2 123.48 121.90 15.28 o 5 2 2 7771.45 7730.49 48.11 o 6 2 2 11127.02 11584.48 67.89 o 7 2 2 4347.91 4546.86 46.29 o 8 2 2 547.33 554.53 22.91 o 9 2 2 409.29 424.88 19.41 o 10 2 2 793.71 782.79 19.18 o 11 2 2 774.57 772.67 19.67 o 12 2 2 18.30 36.77 14.90 o 13 2 2 10.41 39.02 20.10 o 14 2 2 110.47 105.78 13.47 o 15 2 2 140.01 125.56 20.07 o 16 2 2 101.35 47.78 48.67 o 17 2 2 36.29 11.57 29.93 o 18 2 2 31.66 1.93 85.93 o -18 3 2 192.85 168.10 39.81 o -17 3 2 34.26 -7.86 25.69 o -16 3 2 11.93 -5.90 22.38 o -15 3 2 5.79 -2.05 22.89 o -14 3 2 28.46 33.44 21.84 o -13 3 2 14.58 43.98 27.08 o -12 3 2 4.84 -9.80 29.75 o -11 3 2 181.01 173.12 27.98 o -10 3 2 0.76 2.41 28.51 o -9 3 2 556.68 537.97 26.80 o -8 3 2 109.24 122.71 23.28 o -7 3 2 1029.42 1010.36 31.69 o -6 3 2 1756.93 1731.76 32.69 o -5 3 2 208.71 222.20 25.14 o -4 3 2 322.61 326.91 24.14 o -3 3 2 470.96 462.70 24.88 o -2 3 2 648.57 667.67 49.55 o -1 3 2 431.61 391.48 32.38 o 0 3 2 147.06 125.47 22.65 o 1 3 2 293.80 343.92 29.66 o 2 3 2 1239.58 1265.29 43.05 o 3 3 2 605.30 662.29 24.16 o 4 3 2 0.13 19.15 32.77 o 5 3 2 1.23 -11.12 25.99 o 6 3 2 28.57 40.61 23.69 o 7 3 2 527.47 549.57 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