#------------------------------------------------------------------------------ #$Date: 2021-09-30 05:22:18 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022481.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_2022481 _cell_angle_alpha 90.000 _cell_angle_beta 90.156 _cell_angle_gamma 90.000 _cell_length_a 17.4450 _cell_length_b 10.6941 _cell_length_c 10.1501 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7601 _cod_data_source_file wv30023_100Ksup15.hkl _cod_data_source_block 3_100K _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.04 _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 73.27 82.61 13.19 o 4 0 0 12781.12 12602.31 89.77 o 5 0 0 1068.57 1115.21 18.55 o 6 0 0 6221.02 6336.04 80.84 o 7 0 0 4969.87 4936.63 89.45 o 8 0 0 954.10 961.21 20.66 o 9 0 0 186.17 164.68 10.49 o 10 0 0 5611.49 5692.96 142.35 o 11 0 0 4230.94 4502.31 92.91 o 12 0 0 1194.44 1240.10 36.96 o 13 0 0 2130.08 2218.76 51.36 o 14 0 0 7865.25 8261.83 87.91 o 15 0 0 3277.99 3345.58 54.06 o 16 0 0 335.57 387.97 19.98 o 17 0 0 182.45 218.59 17.05 o 18 0 0 197.14 236.45 20.46 o 19 0 0 2652.12 2644.91 57.31 o 20 0 0 5.07 44.76 19.75 o 21 0 0 864.35 852.95 41.46 o 22 0 0 485.73 513.92 35.38 o 2 1 0 3265.83 3322.08 64.98 o 3 1 0 126.29 113.46 2.86 o 4 1 0 981.61 938.12 9.41 o 5 1 0 2795.72 2778.70 20.03 o 6 1 0 16.37 15.82 2.76 o 7 1 0 0.33 1.43 3.22 o 8 1 0 866.71 900.88 13.90 o 9 1 0 482.24 452.80 10.46 o 10 1 0 256.94 245.72 9.30 o 11 1 0 121.01 138.41 11.05 o 12 1 0 1276.68 1268.11 25.38 o 13 1 0 1085.31 1124.66 22.28 o 14 1 0 51.87 48.49 8.47 o 15 1 0 373.49 348.64 13.29 o 16 1 0 664.93 655.68 19.41 o 17 1 0 2100.52 2065.80 30.99 o 18 1 0 293.99 280.18 15.31 o 19 1 0 1334.49 1357.98 31.55 o 20 1 0 15.82 5.32 12.44 o 21 1 0 65.07 44.25 14.01 o 22 1 0 2.75 -9.54 18.46 o 2 2 0 2322.00 2332.45 16.52 o 3 2 0 5759.39 5778.61 37.62 o 4 2 0 4173.12 4301.67 33.04 o 5 2 0 126.13 148.76 3.79 o 6 2 0 5656.59 5563.38 29.70 o 7 2 0 5980.29 6490.16 38.55 o 8 2 0 3153.64 3246.08 25.50 o 9 2 0 107.61 99.39 5.51 o 10 2 0 545.34 446.43 10.59 o 11 2 0 657.03 580.96 12.38 o 12 2 0 1611.84 1647.97 20.66 o 13 2 0 25.05 22.55 7.65 o 14 2 0 1398.36 1353.54 24.90 o 15 2 0 401.48 372.46 14.94 o 16 2 0 7.76 5.30 8.25 o 17 2 0 517.06 511.61 16.21 o 18 2 0 3691.60 3757.27 48.99 o 19 2 0 797.02 788.07 25.06 o 20 2 0 569.14 592.88 22.81 o 21 2 0 850.78 843.84 44.00 o 22 2 0 964.31 998.68 47.35 o 2 3 0 11794.07 12373.41 64.64 o 3 3 0 922.97 902.52 16.65 o 4 3 0 812.12 806.25 8.03 o 5 3 0 16627.35 16867.91 122.10 o 6 3 0 4466.54 4497.82 46.41 o 7 3 0 69.64 38.52 3.58 o 8 3 0 2432.99 2210.49 19.77 o 9 3 0 6324.02 6210.46 40.80 o 10 3 0 2645.95 2635.27 23.43 o 11 3 0 457.72 451.53 11.11 o 12 3 0 3760.60 3768.88 35.79 o 13 3 0 5240.22 5095.81 41.51 o 14 3 0 965.83 970.16 23.32 o 15 3 0 656.51 699.56 20.99 o 16 3 0 441.01 449.12 18.21 o 17 3 0 351.38 390.35 17.25 o 18 3 0 321.59 312.90 19.06 o 19 3 0 798.28 829.39 27.98 o 20 3 0 793.43 859.47 62.12 o 21 3 0 352.71 360.82 32.41 o 22 3 0 75.53 69.41 37.86 o 2 4 0 295.63 291.80 7.68 o 3 4 0 667.40 729.50 10.37 o 4 4 0 68.01 61.50 4.20 o 5 4 0 27.67 40.27 3.17 o 6 4 0 959.28 1012.12 11.27 o 7 4 0 92.05 92.77 4.35 o 8 4 0 387.35 397.45 8.65 o 9 4 0 87.06 94.45 5.42 o 10 4 0 17.11 13.11 3.88 o 11 4 0 292.00 285.57 8.68 o 12 4 0 287.40 248.14 8.75 o 13 4 0 758.82 725.34 16.18 o 14 4 0 78.30 66.94 8.53 o 15 4 0 0.25 -9.97 9.97 o 16 4 0 36.87 30.23 10.39 o 17 4 0 170.01 176.49 17.38 o 18 4 0 2.16 22.10 17.62 o 19 4 0 13.20 41.97 21.72 o 20 4 0 107.19 134.93 25.46 o 21 4 0 0.27 19.93 21.57 o 22 4 0 1.61 -0.44 22.80 o 2 5 0 3287.04 3135.89 26.51 o 3 5 0 6204.42 6592.59 59.20 o 4 5 0 1002.59 1038.63 14.23 o 5 5 0 5912.83 5941.41 49.03 o 6 5 0 5910.71 5673.14 59.42 o 7 5 0 1687.70 1716.91 17.35 o 8 5 0 1557.12 1472.94 20.66 o 9 5 0 3286.60 3171.58 32.13 o 10 5 0 955.09 934.56 16.69 o 11 5 0 195.04 160.05 10.06 o 12 5 0 1892.39 1845.07 28.73 o 13 5 0 2217.92 2312.93 34.72 o 14 5 0 576.23 576.11 19.20 o 15 5 0 781.14 763.11 22.55 o 16 5 0 3905.80 3890.75 69.53 o 17 5 0 1278.54 1245.65 66.78 o 18 5 0 3.81 -6.98 21.60 o 19 5 0 1075.93 1180.63 108.75 o 20 5 0 1625.09 1737.62 62.10 o 21 5 0 160.77 195.16 30.70 o 1 6 0 3109.08 3146.09 60.52 o 2 6 0 41.19 56.00 4.22 o 3 6 0 2746.77 2609.59 24.14 o 4 6 0 1206.65 1102.64 14.20 o 5 6 0 483.68 489.99 10.47 o 6 6 0 201.94 209.04 7.70 o 7 6 0 2548.57 2433.87 35.08 o 8 6 0 2082.85 2003.72 23.64 o 9 6 0 78.79 78.98 6.99 o 10 6 0 2465.95 2452.11 34.20 o 11 6 0 2605.29 2459.40 40.39 o 12 6 0 561.81 522.98 16.50 o 13 6 0 2480.63 2438.05 41.12 o 14 6 0 2357.85 2263.31 35.85 o 15 6 0 409.77 409.00 20.95 o 16 6 0 8.41 12.56 17.90 o 17 6 0 133.54 121.75 21.54 o 18 6 0 572.14 633.35 39.97 o 19 6 0 309.34 293.20 32.54 o 20 6 0 93.84 76.98 26.02 o 1 7 0 28.16 39.68 9.97 o 2 7 0 529.81 515.20 18.49 o 3 7 0 262.74 249.22 7.65 o 4 7 0 90.39 93.54 4.87 o 5 7 0 111.19 102.94 5.99 o 6 7 0 52.00 63.98 5.71 o 7 7 0 30.15 30.37 5.25 o 8 7 0 46.44 42.70 4.90 o 9 7 0 949.21 866.12 18.84 o 10 7 0 628.97 478.49 36.01 o 11 7 0 52.31 34.48 6.76 o 12 7 0 1178.90 1139.45 27.07 o 13 7 0 69.63 62.83 9.04 o 14 7 0 6.58 5.81 15.76 o 15 7 0 116.55 101.99 17.32 o 16 7 0 644.36 678.00 37.55 o 17 7 0 28.77 33.98 19.57 o 18 7 0 43.69 26.75 63.85 o 19 7 0 9.71 17.59 27.86 o 0 8 0 1628.60 1434.50 76.96 o 1 8 0 1233.16 1206.25 28.41 o 2 8 0 191.48 187.11 12.53 o 3 8 0 2246.13 2146.02 43.27 o 4 8 0 1395.43 1453.13 20.16 o 5 8 0 1752.95 1621.20 46.31 o 6 8 0 1201.88 1214.37 22.56 o 7 8 0 15500.59 15421.07 168.81 o 8 8 0 4793.89 4883.59 44.28 o 9 8 0 301.93 265.37 11.04 o 10 8 0 131.17 128.64 12.05 o 11 8 0 1984.19 1926.56 48.05 o 12 8 0 1301.57 1299.37 50.75 o 13 8 0 67.46 33.24 9.93 o 14 8 0 2064.01 2038.81 44.68 o 15 8 0 308.09 280.44 20.72 o 16 8 0 14.14 25.25 38.74 o 17 8 0 907.03 982.10 49.20 o 18 8 0 1351.75 1320.14 96.16 o 1 9 0 734.24 716.72 15.29 o 2 9 0 145.28 173.86 10.30 o 3 9 0 346.88 401.79 15.40 o 4 9 0 51.15 76.37 8.28 o 5 9 0 2968.08 2964.47 35.65 o 6 9 0 70.85 102.24 11.86 o 7 9 0 300.27 296.54 9.88 o 8 9 0 681.02 684.86 14.90 o 9 9 0 313.87 306.16 10.59 o 10 9 0 11.03 7.20 9.94 o 11 9 0 109.92 102.44 15.82 o 12 9 0 404.07 412.04 27.29 o 13 9 0 31.44 24.00 21.73 o 14 9 0 18.17 12.28 16.23 o 15 9 0 215.40 253.14 50.79 o 16 9 0 347.80 362.25 33.96 o 17 9 0 105.03 104.78 26.73 o 0 10 0 381.06 367.64 24.97 o 1 10 0 701.72 698.17 16.46 o 2 10 0 16.26 18.36 7.00 o 3 10 0 272.40 270.47 11.08 o 4 10 0 1393.39 1372.88 28.88 o 5 10 0 882.35 821.69 21.49 o 6 10 0 13.32 7.38 6.18 o 7 10 0 232.35 231.78 11.25 o 8 10 0 46.15 42.60 13.92 o 9 10 0 437.31 382.91 29.25 o 10 10 0 558.89 571.93 34.66 o 11 10 0 1952.31 1912.96 59.21 o 12 10 0 6.12 -9.34 50.21 o 13 10 0 199.44 199.78 33.46 o 14 10 0 510.82 591.41 40.00 o 15 10 0 1044.57 1137.56 60.90 o 16 10 0 36.02 59.74 26.19 o 1 11 0 2129.05 2018.00 28.94 o 2 11 0 2206.60 2145.25 31.45 o 3 11 0 436.09 432.04 14.52 o 4 11 0 200.85 196.86 11.15 o 5 11 0 1540.44 1646.23 41.11 o 6 11 0 2304.28 2454.84 142.20 o 7 11 0 76.21 83.30 15.48 o 8 11 0 505.69 486.59 24.66 o 9 11 0 718.23 721.72 38.40 o 10 11 0 196.42 205.28 57.74 o 11 11 0 8.95 10.82 21.50 o 12 11 0 1327.29 1403.80 55.00 o 13 11 0 884.09 857.31 45.23 o 14 11 0 104.57 106.29 27.29 o 0 12 0 227.78 214.86 19.25 o 1 12 0 10.27 7.75 4.78 o 2 12 0 5.51 16.54 6.82 o 3 12 0 1.82 5.14 8.50 o 4 12 0 21.25 47.53 11.32 o 5 12 0 11.87 26.61 13.87 o 6 12 0 242.51 252.26 31.37 o 7 12 0 60.67 39.31 19.80 o 8 12 0 254.68 254.90 65.57 o 9 12 0 18.11 -15.78 31.72 o 10 12 0 117.72 132.92 55.40 o 11 12 0 1.76 -33.97 44.67 o 1 13 0 229.77 223.07 14.88 o 2 13 0 1625.32 1688.03 32.88 o 3 13 0 194.08 204.17 16.13 o 4 13 0 826.33 859.09 30.41 o 5 13 0 150.84 146.50 18.21 o 6 13 0 216.15 162.89 21.01 o 7 13 0 1.32 -21.84 22.17 o 8 13 0 188.14 239.24 27.90 o 0 14 0 876.38 947.84 38.13 o 1 14 0 369.99 368.79 18.38 o 2 14 0 161.19 177.14 16.44 o -22 1 1 19.81 -2.66 16.40 o -21 1 1 507.12 499.08 24.57 o -20 1 1 931.50 921.18 27.95 o -19 1 1 596.53 588.08 22.68 o -18 1 1 41.14 29.78 11.91 o -17 1 1 786.20 808.58 20.44 o -16 1 1 2884.82 2930.88 36.66 o -15 1 1 47.40 50.98 8.47 o -14 1 1 785.10 799.33 17.81 o -13 1 1 3236.88 3267.59 38.57 o -12 1 1 3424.78 3280.09 37.13 o -11 1 1 331.07 331.55 14.78 o -10 1 1 2059.40 1901.98 28.85 o -9 1 1 8298.65 8299.67 70.96 o -8 1 1 863.59 737.32 14.30 o -7 1 1 4125.70 4371.52 35.71 o -6 1 1 13279.64 13271.93 78.15 o -5 1 1 10115.34 10392.08 50.93 o -4 1 1 202.65 218.03 6.44 o -3 1 1 29206.07 29875.97 186.61 o -2 1 1 5327.84 5386.51 31.89 o -1 1 1 133.17 72.25 75.61 o 1 1 1 141.27 50.49 72.01 o 2 1 1 8356.15 8609.52 55.00 o 3 1 1 4869.46 4911.08 45.71 o 4 1 1 8717.07 9007.17 79.79 o 5 1 1 6123.19 6028.45 44.99 o 6 1 1 5360.44 5183.87 44.79 o 7 1 1 50.74 36.99 3.67 o 8 1 1 4837.95 4969.48 44.31 o 9 1 1 11492.71 11339.56 73.56 o 10 1 1 696.14 689.80 15.53 o 11 1 1 2000.47 1930.76 29.07 o 12 1 1 3949.50 3907.83 39.57 o 13 1 1 4989.22 4956.39 43.14 o 14 1 1 1526.83 1559.80 26.30 o 15 1 1 1237.97 1209.77 24.88 o 16 1 1 4957.59 5021.72 47.67 o 17 1 1 88.49 105.91 12.73 o 18 1 1 771.64 764.03 21.60 o 19 1 1 2251.82 2271.38 39.45 o 20 1 1 632.42 602.07 22.38 o 21 1 1 9.92 6.28 13.16 o 22 1 1 200.82 198.74 42.33 o -22 2 1 464.58 467.20 36.29 o -21 2 1 1068.22 1155.67 38.40 o -20 2 1 4.45 15.05 13.63 o -19 2 1 590.07 608.15 25.36 o -18 2 1 631.97 630.94 24.78 o -17 2 1 14.33 7.94 11.77 o -16 2 1 1382.65 1406.08 26.54 o -15 2 1 2697.10 2697.52 33.32 o -14 2 1 2181.84 2157.72 31.46 o -13 2 1 516.51 509.95 13.33 o -12 2 1 85.99 87.99 6.88 o -11 2 1 5808.25 5824.70 50.71 o -10 2 1 4205.73 4407.88 42.24 o -9 2 1 264.64 292.74 8.37 o -8 2 1 6714.05 6742.07 66.06 o -7 2 1 3374.86 3279.86 32.66 o -6 2 1 12.15 6.99 2.22 o -5 2 1 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385.58 16.38 o -15 3 1 105.94 84.22 11.38 o -14 3 1 73.74 79.01 7.78 o -13 3 1 282.47 281.90 10.68 o -12 3 1 1335.26 1373.30 24.77 o -11 3 1 350.65 378.92 9.89 o -10 3 1 6594.03 7077.86 69.21 o -9 3 1 4190.58 4328.60 47.90 o -8 3 1 22.45 19.39 2.67 o -7 3 1 883.63 969.27 14.87 o -6 3 1 2284.80 2243.78 24.42 o -5 3 1 2563.04 2558.95 23.08 o -4 3 1 1357.61 1322.80 12.94 o -3 3 1 597.25 586.72 8.12 o -2 3 1 3825.86 3818.91 41.61 o -1 3 1 534.53 573.88 7.84 o 0 3 1 384.54 370.70 7.73 o 1 3 1 2046.83 2138.10 16.74 o 2 3 1 1024.71 1030.13 11.07 o 3 3 1 97.25 122.38 3.81 o 4 3 1 5.68 7.42 2.42 o 5 3 1 2905.11 3007.58 23.24 o 6 3 1 65.51 63.71 3.39 o 7 3 1 4775.78 5075.34 50.96 o 8 3 1 1955.15 2280.73 27.97 o 9 3 1 376.29 358.91 9.79 o 10 3 1 919.36 906.26 15.32 o 11 3 1 99.87 99.27 7.30 o 12 3 1 821.83 833.37 15.99 o 13 3 1 364.55 331.14 10.10 o 14 3 1 201.70 196.00 10.08 o 15 3 1 595.01 614.42 16.16 o 16 3 1 87.41 102.82 12.82 o 17 3 1 644.49 662.17 23.02 o 18 3 1 153.35 134.08 16.36 o 19 3 1 271.26 287.72 20.86 o 20 3 1 20.39 72.04 22.90 o 21 3 1 84.34 95.44 24.27 o 22 3 1 2.44 23.12 32.27 o -21 4 1 1132.50 1111.01 84.28 o -20 4 1 102.25 98.91 29.37 o -19 4 1 636.54 655.39 29.07 o -18 4 1 1743.05 1818.63 41.96 o -17 4 1 606.76 638.62 22.40 o -16 4 1 164.74 145.37 11.41 o -15 4 1 1819.13 1800.83 32.77 o -14 4 1 1747.85 1735.37 31.20 o -13 4 1 17.60 13.49 4.79 o -12 4 1 1220.15 1260.81 29.45 o -11 4 1 3211.26 3049.75 40.55 o -10 4 1 95.48 70.32 7.98 o -9 4 1 69.35 63.98 6.83 o -8 4 1 5472.68 5526.02 48.58 o -7 4 1 6569.62 6593.59 48.80 o -6 4 1 835.17 891.34 13.88 o -5 4 1 1590.88 1646.45 17.43 o -4 4 1 7312.49 7318.64 87.30 o -3 4 1 589.06 528.72 10.53 o -2 4 1 218.12 213.16 5.83 o -1 4 1 8179.39 8199.22 77.00 o 0 4 1 20332.07 21050.46 249.89 o 1 4 1 4295.67 4178.73 26.20 o 2 4 1 5437.24 5722.29 58.62 o 3 4 1 8457.19 8281.92 64.66 o 4 4 1 1763.48 1614.25 14.55 o 5 4 1 568.13 607.23 8.89 o 6 4 1 10790.99 10898.79 65.53 o 7 4 1 19086.86 19453.54 156.66 o 8 4 1 3412.69 3434.59 38.09 o 9 4 1 574.70 525.73 12.59 o 10 4 1 4998.23 4834.72 55.01 o 11 4 1 3598.90 3564.74 34.86 o 12 4 1 114.93 107.32 7.58 o 13 4 1 2033.08 2044.43 32.70 o 14 4 1 4471.11 4408.12 50.87 o 15 4 1 2447.59 2408.18 38.27 o 16 4 1 23.87 37.09 10.89 o 17 4 1 1229.41 1279.12 38.20 o 18 4 1 1152.59 1167.31 48.23 o 19 4 1 655.81 665.78 39.17 o 20 4 1 211.32 185.96 27.62 o 21 4 1 1756.88 1843.44 98.11 o -21 5 1 194.58 247.41 31.44 o -20 5 1 166.61 188.17 29.24 o -19 5 1 322.03 324.00 32.44 o -18 5 1 14.95 30.38 21.95 o -17 5 1 1057.64 977.72 37.41 o -16 5 1 1490.91 1466.18 34.32 o -15 5 1 340.52 354.69 16.32 o -14 5 1 12.88 15.75 9.08 o -13 5 1 964.44 998.49 26.20 o -12 5 1 890.43 813.92 20.17 o -11 5 1 182.43 173.69 10.44 o -10 5 1 671.89 660.85 17.34 o -9 5 1 2509.34 2528.91 31.37 o -8 5 1 541.47 576.01 13.20 o -7 5 1 50.43 56.30 5.25 o -6 5 1 329.78 268.18 7.79 o -5 5 1 452.91 400.22 17.85 o -4 5 1 3223.32 3297.95 33.09 o -3 5 1 4581.97 4838.02 58.42 o -2 5 1 3529.66 3589.59 65.09 o 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