#------------------------------------------------------------------------------ #$Date: 2020-08-14 07:45:47 +0300 (Fri, 14 Aug 2020) $ #$Revision: 255315 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022234.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_2022234 _cell_angle_alpha 90.000 _cell_angle_beta 104.605 _cell_angle_gamma 90.000 _cell_length_a 26.4034 _cell_length_b 3.9818 _cell_length_c 26.2773 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file sk37534bsup3.hkl _cod_data_source_block 4b _shelx_title ' tr1015_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.73 _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 3 0 0 9799.64 9591.94 208.12 o 4 0 0 9109.97 9300.36 110.73 o 5 0 0 19468.63 19801.93 166.43 o 6 0 0 5595.94 5936.29 99.86 o 7 0 0 1354.15 1438.16 59.66 o 8 0 0 3484.10 3722.82 79.33 o 9 0 0 1597.94 1620.30 47.09 o 10 0 0 11697.63 12379.94 134.41 o 11 0 0 1263.05 1300.27 48.50 o 12 0 0 9389.66 9511.20 131.69 o 13 0 0 352.70 429.91 28.93 o 14 0 0 10617.54 11053.07 145.69 o 15 0 0 483.97 656.71 37.17 o 16 0 0 1846.98 1819.37 60.74 o 17 0 0 256.48 396.30 53.54 o 18 0 0 923.59 1048.75 82.62 o 19 0 0 238.46 268.17 46.90 o 20 0 0 220.19 227.85 45.32 o 21 0 0 189.79 183.67 46.24 o 22 0 0 2869.96 2829.99 149.45 o 23 0 0 10.67 33.77 35.93 o 24 0 0 208.14 161.28 46.12 o 25 0 0 55.35 51.11 41.33 o 26 0 0 73.21 68.43 38.97 o 27 0 0 685.71 583.18 80.90 o 28 0 0 7.90 20.30 43.58 o 29 0 0 412.89 525.88 90.12 o 30 0 0 167.04 203.66 58.57 o 31 0 0 608.37 668.08 114.14 o 1 1 0 600.62 568.83 17.34 o 2 1 0 14643.08 15395.69 82.08 o 3 1 0 41717.30 42563.17 168.60 o 4 1 0 805.70 700.65 22.21 o 5 1 0 8865.49 9292.11 74.41 o 6 1 0 19.02 7.66 5.75 o 7 1 0 277.07 299.59 14.30 o 8 1 0 170.47 193.78 12.13 o 9 1 0 1797.96 1891.77 37.69 o 10 1 0 184.30 174.22 13.79 o 11 1 0 683.65 634.30 25.80 o 12 1 0 3914.46 3738.23 68.15 o 13 1 0 5958.94 5913.87 87.49 o 14 1 0 4608.15 4567.54 78.48 o 15 1 0 1444.49 1291.71 45.86 o 16 1 0 2683.31 2551.08 63.30 o 17 1 0 1348.08 1203.84 51.94 o 18 1 0 3383.11 3455.30 98.86 o 19 1 0 623.34 626.96 44.26 o 20 1 0 799.34 781.99 57.72 o 21 1 0 16.71 18.45 29.54 o 22 1 0 245.73 283.82 37.96 o 23 1 0 898.59 844.32 59.85 o 24 1 0 117.89 79.05 33.91 o 25 1 0 39.49 19.52 42.58 o 26 1 0 247.70 150.76 38.36 o 27 1 0 6.22 9.05 45.45 o 28 1 0 42.67 87.59 53.40 o 29 1 0 72.91 16.39 70.34 o 30 1 0 45.02 60.37 42.05 o 31 1 0 64.33 77.25 67.41 o 0 2 0 839.59 756.47 44.26 o 1 2 0 6525.45 6679.04 107.73 o 2 2 0 2987.87 2871.04 69.86 o 3 2 0 6416.60 6593.91 100.28 o 4 2 0 2093.57 1909.18 54.04 o 5 2 0 46.01 24.66 9.62 o 6 2 0 9103.95 9218.31 128.89 o 7 2 0 1405.63 1416.95 49.24 o 8 2 0 1946.61 2011.64 58.60 o 9 2 0 227.40 208.32 22.11 o 10 2 0 308.30 374.01 29.48 o 11 2 0 877.54 957.40 45.08 o 12 2 0 1176.17 1207.04 56.29 o 13 2 0 249.69 226.02 35.78 o 14 2 0 327.21 346.53 38.73 o 15 2 0 4.63 38.45 19.78 o 16 2 0 9.05 34.24 26.88 o 17 2 0 263.93 253.30 31.36 o 18 2 0 299.26 315.39 46.66 o 19 2 0 23.70 18.26 24.42 o 20 2 0 144.71 138.41 39.43 o 21 2 0 372.49 295.48 93.31 o 22 2 0 94.84 121.72 69.65 o 23 2 0 164.09 174.69 88.08 o 24 2 0 11.93 85.29 77.75 o 25 2 0 3.89 29.26 57.77 o 26 2 0 24.80 83.79 67.44 o 27 2 0 1.42 43.62 44.25 o 28 2 0 5.89 48.18 75.20 o 29 2 0 2.10 156.44 64.83 o 1 3 0 412.68 309.40 31.88 o 2 3 0 18.38 -9.67 18.35 o 3 3 0 819.10 797.07 53.04 o 4 3 0 842.09 782.55 51.98 o 5 3 0 862.75 906.59 55.24 o 6 3 0 37.22 83.19 22.59 o 7 3 0 488.33 462.64 41.77 o 8 3 0 167.11 159.92 24.15 o 9 3 0 523.89 659.33 61.26 o 10 3 0 297.16 323.09 43.01 o 11 3 0 779.08 756.53 69.80 o 12 3 0 1615.92 1778.04 108.16 o 13 3 0 3078.00 3216.37 149.27 o 14 3 0 2165.47 2306.33 129.17 o 15 3 0 1566.35 1806.33 99.52 o 16 3 0 640.95 892.83 105.58 o 17 3 0 2284.98 2584.26 173.63 o 18 3 0 936.52 1319.58 187.43 o 19 3 0 1548.10 2082.18 197.24 o 20 3 0 827.46 693.22 138.21 o 21 3 0 896.00 961.78 164.54 o 22 3 0 117.18 199.75 107.66 o 23 3 0 42.21 163.78 85.50 o 24 3 0 13.92 -6.42 85.12 o 25 3 0 47.44 106.80 95.30 o 0 4 0 371.86 339.29 91.24 o 1 4 0 440.30 422.23 73.77 o 2 4 0 596.55 546.87 79.62 o 3 4 0 288.30 303.67 59.75 o 4 4 0 312.49 256.80 57.49 o 5 4 0 18.70 -24.69 35.68 o 6 4 0 74.90 96.98 71.69 o 7 4 0 46.42 53.00 79.73 o 8 4 0 88.35 114.19 53.36 o 9 4 0 0.94 6.54 51.92 o 10 4 0 107.84 75.20 79.48 o 11 4 0 6.29 -12.83 109.69 o 12 4 0 49.65 24.89 61.90 o 13 4 0 0.51 -3.78 73.91 o 14 4 0 2.28 6.94 49.33 o 15 4 0 17.75 84.38 52.72 o 16 4 0 1.61 32.19 51.60 o 17 4 0 8.90 105.04 62.03 o 18 4 0 71.65 239.11 106.67 o 19 4 0 20.81 11.05 71.90 o -31 1 1 91.10 -0.88 62.28 o -30 1 1 463.86 412.56 95.03 o -29 1 1 368.98 335.91 63.97 o -28 1 1 955.27 858.43 97.06 o -27 1 1 1557.61 1385.72 106.88 o -26 1 1 510.93 435.74 83.15 o -25 1 1 564.46 512.84 49.37 o -24 1 1 248.78 204.74 37.52 o -23 1 1 885.63 862.46 70.66 o -22 1 1 13.41 65.52 27.86 o -21 1 1 3.57 -5.67 22.81 o -20 1 1 1116.42 1077.97 65.80 o -19 1 1 19.10 32.70 19.33 o -18 1 1 2856.18 2886.39 99.27 o -17 1 1 4005.57 3847.12 109.96 o -16 1 1 6466.07 6233.49 145.40 o -15 1 1 5082.95 4836.10 94.29 o -14 1 1 3725.50 3617.09 69.76 o -13 1 1 4165.26 3921.45 72.66 o -12 1 1 5894.03 6130.47 89.03 o -11 1 1 5673.13 5792.68 76.68 o -10 1 1 444.29 486.11 22.14 o -9 1 1 1440.43 1432.53 35.49 o -8 1 1 161.32 167.73 10.98 o -7 1 1 1911.14 1882.94 32.56 o -6 1 1 5005.41 5053.32 54.34 o -5 1 1 954.15 894.40 21.15 o -4 1 1 15524.00 16146.67 100.37 o -3 1 1 239.08 214.01 11.01 o -2 1 1 16735.35 16994.53 97.14 o -1 1 1 2004.96 2039.09 34.65 o 0 1 1 113.56 145.80 10.32 o 1 1 1 9603.98 9698.88 71.11 o 2 1 1 17171.88 17376.38 91.06 o 3 1 1 13769.45 14288.10 86.12 o 4 1 1 88048.70 89946.52 337.01 o 5 1 1 2466.94 2369.61 39.20 o 6 1 1 10362.25 10595.95 87.25 o 7 1 1 10294.50 10592.72 80.81 o 8 1 1 9595.70 9360.93 73.59 o 9 1 1 1058.00 1050.05 27.96 o 10 1 1 3242.36 3133.46 53.28 o 11 1 1 144.96 161.35 13.76 o 12 1 1 603.81 654.63 30.11 o 13 1 1 289.87 273.31 21.87 o 14 1 1 2814.38 2610.27 66.79 o 15 1 1 2669.62 2482.14 66.26 o 16 1 1 5147.17 4868.43 93.46 o 17 1 1 4434.23 4228.46 87.29 o 18 1 1 5519.39 5116.21 126.13 o 19 1 1 1535.06 1506.31 68.98 o 20 1 1 2745.65 2661.24 93.41 o 21 1 1 1358.35 1327.18 63.70 o 22 1 1 3488.67 3206.46 113.16 o 23 1 1 461.72 398.71 44.41 o 24 1 1 149.68 102.43 29.94 o 25 1 1 67.51 28.46 32.29 o 26 1 1 0.17 -17.57 39.76 o 27 1 1 24.18 4.73 48.53 o 28 1 1 7.26 20.94 42.26 o 29 1 1 2.89 19.02 63.72 o 30 1 1 106.98 24.39 81.52 o 31 1 1 0.91 -4.60 47.23 o -29 2 1 10.33 23.17 44.66 o -28 2 1 83.19 87.26 111.74 o -27 2 1 0.35 -12.18 47.27 o -26 2 1 8.78 -42.62 82.15 o -25 2 1 3.87 -23.78 63.21 o -24 2 1 70.02 45.65 77.43 o -23 2 1 6.52 -23.48 66.73 o -22 2 1 15.70 -35.80 77.94 o -21 2 1 241.46 224.85 48.31 o -20 2 1 483.50 369.70 66.50 o -19 2 1 304.09 288.06 44.13 o -18 2 1 14.41 28.01 31.16 o -17 2 1 1246.36 1162.12 68.10 o -16 2 1 556.97 446.68 35.47 o -15 2 1 4800.58 4349.72 168.71 o -14 2 1 5581.26 5384.78 187.33 o -13 2 1 3719.30 3400.22 172.74 o -12 2 1 5868.65 5430.58 207.69 o -11 2 1 6997.30 7077.69 121.74 o -10 2 1 9799.71 9885.38 132.49 o -9 2 1 5548.71 5598.05 95.82 o -8 2 1 2091.93 2135.08 59.31 o -7 2 1 250.51 246.04 17.91 o -6 2 1 3196.56 3286.21 70.29 o -5 2 1 1.33 0.48 10.26 o -4 2 1 256.64 226.51 17.48 o -3 2 1 13399.29 13876.54 139.08 o -2 2 1 700.81 608.19 30.48 o -1 2 1 8146.91 8297.05 108.90 o 0 2 1 10679.27 10712.81 127.12 o 1 2 1 8530.50 8450.80 117.07 o 2 2 1 11187.39 11302.82 139.15 o 3 2 1 16076.42 16088.84 153.26 o 4 2 1 4840.08 4804.66 81.67 o 5 2 1 2166.96 2073.22 61.15 o 6 2 1 9152.02 9304.80 126.15 o 7 2 1 1582.07 1691.26 50.04 o 8 2 1 2299.04 2233.23 58.26 o 9 2 1 629.32 580.54 34.54 o 10 2 1 1021.00 1041.08 46.94 o 11 2 1 20.55 11.77 16.64 o 12 2 1 287.37 263.62 29.27 o 13 2 1 905.52 954.80 44.23 o 14 2 1 11.40 3.67 16.33 o 15 2 1 1064.08 959.22 60.23 o 16 2 1 804.37 731.03 54.57 o 17 2 1 612.86 602.40 50.58 o 18 2 1 12.82 50.74 20.01 o 19 2 1 287.67 268.92 36.29 o 20 2 1 254.60 253.66 63.17 o 21 2 1 1327.58 1423.25 138.47 o 22 2 1 150.07 167.99 66.14 o 23 2 1 192.55 164.47 68.03 o 24 2 1 117.61 180.74 62.75 o 25 2 1 634.47 677.11 109.90 o 26 2 1 0.98 26.87 45.01 o 27 2 1 27.52 84.49 51.03 o 28 2 1 0.31 78.92 75.09 o -25 3 1 2.05 103.45 77.13 o -24 3 1 3.90 58.17 100.22 o -23 3 1 92.17 110.94 70.99 o -22 3 1 24.98 32.75 60.96 o -21 3 1 0.77 -58.83 58.83 o -20 3 1 25.46 6.71 105.21 o -19 3 1 52.34 33.10 76.62 o -18 3 1 1.15 -65.31 65.31 o -17 3 1 18.94 29.26 58.68 o -16 3 1 29.54 5.74 51.50 o -15 3 1 120.18 101.83 38.27 o -14 3 1 11.01 0.11 32.72 o -13 3 1 14.81 27.53 41.51 o -12 3 1 0.05 -35.17 35.17 o -11 3 1 390.85 360.97 54.14 o -10 3 1 20.51 10.60 37.82 o -9 3 1 2.85 14.77 20.00 o -8 3 1 264.62 274.28 28.96 o -7 3 1 302.52 288.54 37.34 o -6 3 1 3.22 -1.56 18.03 o -5 3 1 1039.48 1092.01 59.74 o -4 3 1 452.98 409.93 40.33 o -3 3 1 838.73 849.83 56.59 o -2 3 1 5.86 -19.51 19.51 o -1 3 1 164.15 117.89 19.07 o 0 3 1 2.50 -20.83 20.83 o 1 3 1 26.73 4.89 17.34 o 2 3 1 114.73 107.83 18.54 o 3 3 1 115.58 115.95 22.20 o 4 3 1 1.22 28.62 19.99 o 5 3 1 19.58 21.81 16.32 o 6 3 1 31.24 22.00 15.69 o 7 3 1 390.17 481.15 48.37 o 8 3 1 1.71 61.05 21.03 o 9 3 1 78.77 145.97 33.87 o 10 3 1 472.57 437.79 44.42 o 11 3 1 3.11 -13.95 30.01 o 12 3 1 35.71 17.14 32.53 o 13 3 1 460.75 526.11 48.63 o 14 3 1 69.17 121.36 44.33 o 15 3 1 316.06 517.13 71.59 o 16 3 1 77.36 50.57 56.74 o 17 3 1 153.45 121.94 72.96 o 18 3 1 44.04 173.82 77.43 o 19 3 1 1.57 99.00 65.14 o 20 3 1 4.19 42.92 68.10 o 21 3 1 5.39 90.01 68.38 o 22 3 1 0.49 19.49 68.26 o 23 3 1 69.76 121.10 68.83 o 24 3 1 106.44 159.90 81.79 o 25 3 1 23.90 16.87 71.31 o -19 4 1 0.06 45.17 67.58 o -18 4 1 0.30 89.19 87.77 o -17 4 1 7.09 98.37 63.57 o -16 4 1 81.56 117.25 58.64 o -15 4 1 152.97 126.59 55.74 o -14 4 1 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34.07 41.57 o -29 0 2 0.02 26.59 49.54 o -28 0 2 64.31 78.73 49.50 o -27 0 2 110.93 91.14 39.10 o -26 0 2 1274.24 1078.73 102.67 o -25 0 2 181.99 212.82 52.46 o -24 0 2 182.85 179.31 51.68 o -23 0 2 4045.38 3744.89 171.32 o -22 0 2 85.27 154.69 42.29 o -21 0 2 3298.27 3404.66 155.15 o -20 0 2 1845.40 1890.94 113.55 o -19 0 2 65.05 135.30 37.18 o -18 0 2 146.20 184.18 57.36 o -17 0 2 47.42 109.36 67.70 o -16 0 2 305.93 299.02 64.30 o -15 0 2 4098.11 3653.24 199.41 o -14 0 2 11994.85 11997.00 351.32 o -13 0 2 33188.76 35205.76 434.02 o -12 0 2 44443.52 47074.71 482.28 o -11 0 2 53670.27 54989.48 439.22 o -10 0 2 18362.61 17672.00 237.22 o -9 0 2 19370.58 18891.15 212.45 o -8 0 2 29399.08 29478.71 277.19 o -7 0 2 31038.57 32557.78 324.60 o -6 0 2 24304.45 25285.26 288.64 o -5 0 2 11387.20 11626.64 141.00 o -4 0 2 229.68 211.45 16.49 o -3 0 2 1031.73 983.52 42.10 o 2 0 2 102.68 131.20 9.74 o 3 0 2 5013.64 4837.88 57.49 o 4 0 2 24.52 33.77 6.27 o 5 0 2 871.63 815.87 28.27 o 6 0 2 87.78 78.95 11.39 o 7 0 2 650.28 585.42 30.71 o 8 0 2 6079.28 6226.34 109.61 o 9 0 2 6001.64 5837.46 112.10 o 10 0 2 11351.88 11687.71 181.60 o 11 0 2 2456.77 2442.85 86.12 o 12 0 2 8203.54 8828.37 134.21 o 13 0 2 448.66 463.93 33.49 o 14 0 2 3771.48 4089.55 106.58 o 15 0 2 407.96 449.19 37.79 o 16 0 2 728.65 624.67 44.62 o 17 0 2 923.33 969.45 55.27 o 18 0 2 1543.86 1535.41 70.52 o 19 0 2 1645.35 1704.28 74.27 o 20 0 2 4424.77 4235.26 114.34 o 21 0 2 5224.89 5013.55 197.46 o 22 0 2 1809.88 1795.48 122.94 o 23 0 2 1506.65 1500.09 117.21 o 24 0 2 2162.90 2097.14 138.46 o 25 0 2 1461.53 1588.94 125.82 o 26 0 2 1691.02 1708.76 135.46 o 27 0 2 541.41 632.47 88.07 o 28 0 2 198.95 267.21 62.25 o 29 0 2 58.05 115.40 56.33 o 30 0 2 146.19 219.87 72.73 o 31 0 2 7.40 26.28 67.80 o -31 1 2 100.37 133.34 55.78 o -30 1 2 299.14 372.52 77.19 o -29 1 2 172.76 128.13 65.83 o -28 1 2 127.36 100.38 68.14 o -27 1 2 115.26 117.75 38.79 o -26 1 2 1202.30 1239.82 99.66 o -25 1 2 46.64 72.30 41.36 o -24 1 2 589.39 628.15 59.16 o -23 1 2 207.11 243.11 38.18 o -22 1 2 1220.27 1199.30 73.10 o -21 1 2 98.31 81.20 22.88 o -20 1 2 544.78 504.85 47.00 o -19 1 2 71.28 70.11 21.69 o -18 1 2 243.65 245.46 27.81 o -17 1 2 175.39 171.96 24.12 o -16 1 2 876.35 809.69 45.61 o -15 1 2 381.79 404.25 31.58 o -14 1 2 3457.55 3447.97 120.29 o -13 1 2 1468.52 1378.58 44.75 o -12 1 2 39.15 60.48 11.12 o -11 1 2 3094.92 3348.95 60.66 o -10 1 2 645.30 564.43 26.80 o -9 1 2 3052.01 3065.23 53.75 o -8 1 2 4058.39 3828.73 51.60 o -7 1 2 3185.76 3178.12 51.40 o -6 1 2 1869.80 1816.53 36.89 o -5 1 2 85.43 57.38 7.14 o -4 1 2 346.96 327.70 15.31 o -3 1 2 10376.53 9999.98 85.58 o -2 1 2 6354.03 6762.66 72.69 o -1 1 2 1978.21 1937.86 37.83 o 0 1 2 6.71 12.56 5.13 o 1 1 2 44201.19 44908.27 372.43 o 2 1 2 20621.87 21255.47 133.90 o 3 1 2 60974.81 64516.68 195.41 o 4 1 2 1808.11 1844.80 31.75 o 5 1 2 1892.12 1651.44 32.91 o 6 1 2 1766.92 1645.40 34.31 o 7 1 2 14775.26 15058.95 100.42 o 8 1 2 10813.53 11271.21 90.69 o 9 1 2 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