#------------------------------------------------------------------------------ #$Date: 2022-06-30 04:58:50 +0300 (Thu, 30 Jun 2022) $ #$Revision: 276425 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022626.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_2022626 _cell_angle_alpha 90.000 _cell_angle_beta 100.687 _cell_angle_gamma 90.000 _cell_length_a 9.4503 _cell_length_b 12.7805 _cell_length_c 10.9605 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7740 _cod_data_source_file ef303026DEP_u008226NISsup2.hkl _cod_data_source_block 26DEP_u008226NIS _shelx_title ' eba1012_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 16519.98 17379.70 253.84 o 4 0 0 6215.97 5565.00 100.95 o 6 0 0 7937.20 7975.46 132.08 o 8 0 0 4361.82 4432.85 159.54 o 10 0 0 103.81 110.16 40.54 o 1 1 0 22439.64 23138.60 173.09 o 2 1 0 2104.73 2268.58 29.05 o 3 1 0 23200.86 23596.24 170.88 o 4 1 0 575.19 440.50 26.81 o 5 1 0 4449.28 4112.96 61.21 o 6 1 0 5331.88 5191.14 75.37 o 7 1 0 1797.10 1927.32 63.58 o 8 1 0 1598.82 1656.64 63.53 o 9 1 0 796.12 863.00 62.95 o 10 1 0 1948.28 2133.48 128.88 o 11 1 0 83.10 75.97 27.34 o 0 2 0 68.05 -13.71 15.77 o 1 2 0 208.33 214.40 9.95 o 2 2 0 368.41 339.79 14.99 o 3 2 0 1637.99 1504.58 28.00 o 4 2 0 233.58 249.93 15.47 o 5 2 0 2331.84 2111.92 40.67 o 6 2 0 46.37 56.44 9.06 o 7 2 0 6125.41 6058.47 101.74 o 8 2 0 0.14 5.73 13.10 o 9 2 0 3748.06 3918.56 110.32 o 10 2 0 35.55 28.79 43.74 o 11 2 0 5493.21 5393.62 170.68 o 1 3 0 41718.86 42450.88 274.88 o 2 3 0 930.43 916.94 22.01 o 3 3 0 13948.69 13694.49 117.07 o 4 3 0 1270.65 1159.36 28.17 o 5 3 0 3338.72 3044.23 56.94 o 6 3 0 3501.13 3377.31 65.28 o 7 3 0 3095.12 2917.02 64.51 o 8 3 0 1883.10 1860.66 197.08 o 9 3 0 865.74 994.82 76.67 o 10 3 0 1317.56 1334.95 101.59 o 11 3 0 23.24 14.43 23.29 o 0 4 0 157055.03 155906.19 2695.27 o 1 4 0 1148.44 1152.67 21.16 o 2 4 0 20180.66 19969.43 153.99 o 3 4 0 69.76 81.64 11.15 o 4 4 0 7649.16 7186.82 82.88 o 5 4 0 618.09 620.99 36.74 o 6 4 0 7211.43 6942.40 90.58 o 7 4 0 57.36 49.72 13.74 o 8 4 0 4107.08 3934.46 152.12 o 9 4 0 9.47 4.24 13.91 o 10 4 0 23.67 33.27 18.22 o 11 4 0 8.64 -1.87 25.36 o 1 5 0 4099.92 3733.14 54.49 o 2 5 0 608.95 640.68 22.76 o 3 5 0 16910.72 17159.23 157.19 o 4 5 0 748.68 728.69 31.68 o 5 5 0 3250.75 3133.59 57.05 o 6 5 0 3179.65 3207.73 60.07 o 7 5 0 1579.12 1665.43 65.34 o 8 5 0 2895.22 2919.80 88.97 o 9 5 0 360.33 383.99 43.47 o 10 5 0 2197.97 2064.07 138.21 o 11 5 0 109.94 138.75 35.42 o 0 6 0 420.16 436.70 41.84 o 1 6 0 748.04 800.02 29.46 o 2 6 0 3009.15 3028.42 46.14 o 3 6 0 1864.72 1765.77 40.24 o 4 6 0 577.46 629.06 30.36 o 5 6 0 2656.27 2568.70 57.09 o 6 6 0 29.69 37.35 10.19 o 7 6 0 5334.50 5330.85 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184.22 38.77 o 10 9 0 2043.34 2160.20 132.68 o 0 10 0 83.45 63.45 22.21 o 1 10 0 130.49 99.60 19.43 o 2 10 0 1742.84 1774.98 72.45 o 3 10 0 1472.80 1395.15 66.49 o 4 10 0 801.76 734.36 51.93 o 5 10 0 2412.36 2457.07 77.51 o 6 10 0 122.30 169.69 27.19 o 7 10 0 3277.49 3249.38 105.80 o 8 10 0 178.88 171.64 29.75 o 9 10 0 1816.17 1941.39 125.19 o 1 11 0 9978.82 9589.93 155.51 o 2 11 0 2726.65 2541.23 75.39 o 3 11 0 3584.91 3535.93 98.97 o 4 11 0 239.06 272.74 59.80 o 5 11 0 2998.13 3022.38 100.74 o 6 11 0 279.95 270.02 42.55 o 7 11 0 2938.81 3017.48 166.13 o 8 11 0 603.94 572.65 71.79 o 0 12 0 9047.73 9296.22 227.71 o 1 12 0 155.72 169.66 25.85 o 2 12 0 5559.38 5525.33 131.14 o 3 12 0 6.99 4.90 12.42 o 4 12 0 5482.40 5734.14 167.74 o 5 12 0 265.68 202.48 46.85 o 6 12 0 1710.18 1602.82 109.41 o 7 12 0 581.61 587.37 65.08 o 8 12 0 1133.82 1141.87 95.03 o 1 13 0 939.68 1011.96 64.82 o 2 13 0 296.83 268.00 35.16 o 3 13 0 1455.45 1327.50 80.96 o 4 13 0 549.73 644.64 59.66 o 5 13 0 366.96 334.71 41.80 o 6 13 0 1941.08 1938.18 125.98 o 7 13 0 360.61 385.20 53.10 o 0 14 0 68.61 40.28 43.69 o 1 14 0 92.22 95.85 24.53 o 2 14 0 762.24 728.94 62.06 o 3 14 0 1477.21 1307.56 97.52 o 4 14 0 570.20 628.26 60.51 o 5 14 0 1135.75 1342.25 103.99 o 6 14 0 228.11 170.68 39.85 o 1 15 0 4017.42 4094.18 126.62 o 2 15 0 1447.51 1248.76 85.26 o 3 15 0 2187.26 2149.64 131.14 o 4 15 0 54.15 55.66 20.38 o 5 15 0 1585.92 1446.92 199.09 o 0 16 0 2339.26 2604.53 318.30 o 1 16 0 15.64 48.48 26.78 o 2 16 0 2617.51 2724.19 151.55 o -11 0 1 4531.70 4143.10 207.92 o -9 0 1 12477.54 12949.26 390.02 o -7 0 1 9403.47 9408.47 196.71 o -5 0 1 3723.79 3545.82 98.88 o -3 0 1 4680.09 4560.66 72.36 o -1 0 1 7774.07 8004.60 83.50 o 1 0 1 1638.42 1759.86 58.43 o 3 0 1 4902.42 4870.37 77.97 o 5 0 1 4898.15 5031.72 95.81 o 7 0 1 5286.00 5444.96 156.57 o 9 0 1 7102.87 6965.30 248.91 o 11 0 1 4056.39 4323.21 215.36 o -12 1 1 2282.79 2590.49 187.45 o -11 1 1 49.89 37.10 44.67 o -10 1 1 1770.29 1875.34 112.13 o -9 1 1 509.90 564.53 44.27 o -8 1 1 5638.57 5658.59 110.61 o -7 1 1 1516.64 1480.99 72.67 o -6 1 1 2075.62 1876.69 47.98 o -5 1 1 3423.92 3182.42 48.78 o -4 1 1 8459.64 8529.43 81.79 o -3 1 1 17922.11 18168.89 150.34 o -2 1 1 2288.06 2192.52 31.90 o -1 1 1 30733.30 30767.72 204.77 o 0 1 1 119.81 122.01 5.93 o 1 1 1 643.13 667.21 15.00 o 2 1 1 398.23 441.60 13.20 o 3 1 1 10444.41 10670.10 93.92 o 4 1 1 4019.61 4367.88 60.10 o 5 1 1 15846.64 16698.36 157.49 o 6 1 1 2652.07 2650.20 53.24 o 7 1 1 5336.49 5303.12 94.56 o 8 1 1 3437.61 3317.83 93.69 o 9 1 1 393.97 476.05 54.76 o 10 1 1 1884.54 1904.99 126.96 o 11 1 1 558.27 576.99 86.56 o -12 2 1 0.83 -5.52 19.11 o -11 2 1 7.34 -9.22 17.62 o -10 2 1 131.94 139.23 27.19 o -9 2 1 38.95 27.63 21.87 o -8 2 1 1139.97 1102.05 62.39 o -7 2 1 21.57 32.32 12.37 o -6 2 1 4502.54 3794.12 68.27 o -5 2 1 42.93 31.78 6.36 o -4 2 1 12375.44 11957.77 112.88 o -3 2 1 1.64 0.18 3.56 o -2 2 1 27528.71 26873.62 209.65 o -1 2 1 605.83 624.00 14.03 o 0 2 1 23948.58 24964.15 164.66 o 1 2 1 711.33 766.91 19.23 o 2 2 1 49336.25 51668.64 332.96 o 3 2 1 81.41 76.17 9.11 o 4 2 1 10166.25 9424.60 94.27 o 5 2 1 89.07 113.59 12.31 o 6 2 1 15463.59 15556.05 158.39 o 7 2 1 199.79 208.92 22.55 o 8 2 1 5081.97 4949.62 136.33 o 9 2 1 0.32 20.75 14.23 o 10 2 1 1356.61 1340.58 98.32 o 11 2 1 2.81 40.93 23.04 o -11 3 1 12.53 35.20 19.06 o -10 3 1 2715.17 2811.61 115.86 o -9 3 1 80.43 99.05 27.07 o -8 3 1 6222.25 6035.81 114.79 o -7 3 1 928.34 918.88 44.61 o -6 3 1 2676.23 2461.93 46.09 o -5 3 1 1558.99 1442.41 32.93 o -4 3 1 4352.85 4208.79 56.64 o -3 3 1 10077.80 10167.25 94.44 o -2 3 1 2446.68 2421.34 35.45 o -1 3 1 52669.67 53414.81 504.26 o 0 3 1 4626.23 4832.04 51.05 o 1 3 1 1210.57 1547.81 28.19 o 2 3 1 2240.28 2337.09 36.82 o 3 3 1 8677.02 8720.19 91.87 o 4 3 1 5260.52 5579.02 68.49 o 5 3 1 12542.67 12561.13 124.06 o 6 3 1 3121.13 3003.58 55.20 o 7 3 1 4231.87 4056.74 97.36 o 8 3 1 3423.41 3117.23 104.28 o 9 3 1 466.59 464.63 62.23 o 10 3 1 2598.42 2660.97 131.99 o 11 3 1 283.64 279.39 59.10 o -11 4 1 4235.87 4415.91 255.46 o -10 4 1 14.98 10.87 16.90 o -9 4 1 8999.15 8865.49 176.11 o -8 4 1 201.45 183.99 37.90 o -7 4 1 9274.65 9181.25 127.09 o -6 4 1 28.96 36.78 8.20 o -5 4 1 4089.31 3940.94 60.75 o -4 4 1 580.57 618.57 29.70 o -3 4 1 5405.78 5454.18 66.17 o -2 4 1 880.35 853.31 22.25 o -1 4 1 2601.68 2439.42 36.41 o 0 4 1 361.74 386.99 15.21 o 1 4 1 5044.33 5351.89 57.41 o 2 4 1 200.99 192.35 13.41 o 3 4 1 1150.89 1083.41 26.51 o 4 4 1 1113.61 1135.24 34.06 o 5 4 1 4117.08 4160.30 90.61 o 6 4 1 483.89 474.11 36.00 o 7 4 1 3845.00 3916.53 89.68 o 8 4 1 155.23 143.59 24.87 o 9 4 1 6188.55 6381.09 165.15 o 10 4 1 5.18 32.56 20.77 o 11 4 1 3594.83 3504.18 136.22 o -11 5 1 3.43 -6.52 26.08 o -10 5 1 766.38 696.98 67.99 o -9 5 1 523.25 627.82 56.30 o -8 5 1 3625.19 3450.79 107.01 o -7 5 1 953.07 888.31 45.41 o -6 5 1 2243.60 2089.37 48.67 o -5 5 1 5943.66 5659.75 78.68 o -4 5 1 5317.66 5518.37 73.89 o -3 5 1 9745.16 9793.99 100.59 o -2 5 1 696.98 715.88 23.93 o -1 5 1 19311.66 19371.42 170.26 o 0 5 1 2789.61 2929.60 38.24 o 1 5 1 5499.54 5113.81 57.87 o 2 5 1 72.31 81.24 8.78 o 3 5 1 9024.63 8812.31 93.77 o 4 5 1 1300.05 1259.52 34.12 o 5 5 1 10290.69 10253.36 113.56 o 6 5 1 1162.49 1138.12 47.74 o 7 5 1 4206.90 4128.69 94.88 o 8 5 1 1923.04 2072.64 78.37 o 9 5 1 1238.00 1429.79 96.39 o 10 5 1 1323.47 1211.04 91.42 o 11 5 1 315.00 302.72 49.27 o -11 6 1 51.35 51.31 25.25 o -10 6 1 146.09 116.60 28.11 o -9 6 1 48.13 36.96 26.10 o -8 6 1 422.36 388.46 42.04 o -7 6 1 44.74 34.61 15.86 o -6 6 1 2627.55 2461.53 68.40 o -5 6 1 39.21 44.60 10.40 o -4 6 1 7547.33 7442.02 103.95 o -3 6 1 188.57 200.81 16.30 o -2 6 1 22740.94 22557.89 191.58 o -1 6 1 912.83 968.54 22.72 o 0 6 1 20538.83 20174.43 219.69 o 1 6 1 640.31 687.38 28.18 o 2 6 1 19106.62 18807.67 174.67 o 3 6 1 24.89 23.38 7.08 o 4 6 1 9289.93 8858.84 107.94 o 5 6 1 1008.59 1077.94 38.35 o 6 6 1 10536.12 10546.87 140.45 o 7 6 1 240.96 242.73 28.32 o 8 6 1 3860.12 4004.14 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o 0 8 1 2.60 2.19 7.83 o 1 8 1 2017.99 2063.33 57.04 o 2 8 1 212.59 284.76 22.94 o 3 8 1 106.24 96.10 13.68 o 4 8 1 1923.36 2035.39 50.85 o 5 8 1 2101.58 2169.67 61.91 o 6 8 1 379.77 336.52 34.37 o 7 8 1 3014.94 3076.05 98.02 o 8 8 1 2.43 24.16 15.54 o 9 8 1 3639.67 3617.92 133.02 o 10 8 1 18.48 35.76 23.18 o -10 9 1 516.05 555.48 105.87 o -9 9 1 544.79 487.60 67.48 o -8 9 1 1685.12 1690.24 94.68 o -7 9 1 262.08 324.38 44.30 o -6 9 1 1195.67 1371.31 78.22 o -5 9 1 4346.72 4300.62 86.98 o -4 9 1 2333.60 2369.37 61.08 o -3 9 1 6374.14 6377.15 108.02 o -2 9 1 2.47 3.10 7.12 o -1 9 1 9068.28 8762.29 147.53 o 0 9 1 97.46 104.42 18.64 o 1 9 1 9642.47 9222.44 125.09 o 2 9 1 307.01 289.58 23.99 o 3 9 1 5398.33 5168.07 90.02 o 4 9 1 360.74 428.00 36.74 o 5 9 1 4995.30 5037.56 116.96 o 6 9 1 350.76 408.60 37.51 o 7 9 1 3201.16 3115.57 101.75 o 8 9 1 1022.10 1056.38 83.09 o 9 9 1 1364.10 1493.52 98.86 o -9 10 1 43.11 3.68 18.72 o -8 10 1 496.28 541.98 54.89 o -7 10 1 213.44 190.49 31.89 o -6 10 1 957.20 1010.25 69.92 o -5 10 1 208.19 193.53 29.05 o -4 10 1 4070.76 3977.13 93.55 o -3 10 1 155.22 142.90 24.25 o -2 10 1 11103.71 10939.18 177.31 o -1 10 1 481.76 434.27 43.62 o 0 10 1 9861.48 9442.61 146.99 o 1 10 1 167.25 147.17 21.07 o 2 10 1 10476.32 10348.92 156.39 o 3 10 1 246.26 230.78 26.67 o 4 10 1 5735.83 5726.61 167.82 o 5 10 1 663.85 700.44 53.59 o 6 10 1 6829.59 6736.00 138.99 o 7 10 1 30.02 28.45 17.42 o 8 10 1 1475.55 1607.28 96.05 o 9 10 1 186.56 146.86 28.26 o -9 11 1 19.34 40.29 23.75 o -8 11 1 2987.55 2803.15 147.78 o -7 11 1 271.69 251.80 40.90 o -6 11 1 2550.56 2577.36 112.02 o -5 11 1 385.91 406.22 43.90 o -4 11 1 1428.79 1452.74 72.01 o -3 11 1 696.42 795.35 52.78 o -2 11 1 426.39 422.37 40.83 o -1 11 1 3822.66 3820.59 103.20 o 0 11 1 991.10 1084.60 60.16 o 1 11 1 1175.44 1105.68 60.81 o 2 11 1 1356.11 1307.65 66.90 o 3 11 1 1815.36 1817.43 74.87 o 4 11 1 987.29 1007.53 75.18 o 5 11 1 1922.33 2118.63 213.79 o 6 11 1 1005.12 1138.73 88.90 o 7 11 1 1134.42 1292.13 101.85 o 8 11 1 1353.11 1315.98 100.71 o -8 12 1 59.11 60.33 24.59 o -7 12 1 2487.02 2666.38 135.40 o -6 12 1 98.88 65.91 27.00 o -5 12 1 2573.31 2738.28 96.40 o -4 12 1 699.58 659.66 49.68 o -3 12 1 1258.40 1253.58 69.76 o -2 12 1 1450.08 1311.73 77.52 o -1 12 1 13.68 22.08 14.66 o 0 12 1 200.46 237.41 33.64 o 1 12 1 484.07 526.95 44.17 o 2 12 1 63.31 114.19 21.51 o 3 12 1 2.31 19.96 16.70 o 4 12 1 901.39 907.61 76.23 o 5 12 1 1245.47 1468.69 98.53 o 6 12 1 452.86 466.26 116.19 o 7 12 1 2101.15 1904.39 141.70 o 8 12 1 34.21 15.34 31.37 o -7 13 1 197.95 221.10 39.23 o -6 13 1 536.27 629.89 71.10 o -5 13 1 2140.40 2246.75 129.95 o -4 13 1 488.16 443.15 48.85 o -3 13 1 2916.08 2991.84 91.22 o -2 13 1 1.54 -18.06 26.57 o -1 13 1 3720.57 3916.15 114.77 o 0 13 1 11.04 -7.92 11.91 o 1 13 1 7420.88 7347.36 201.27 o 2 13 1 158.21 107.51 21.70 o 3 13 1 3631.65 3652.47 147.96 o 4 13 1 121.38 75.80 24.42 o 5 13 1 2981.14 3188.58 157.04 o 6 13 1 177.91 267.77 44.62 o 7 13 1 1569.44 1594.31 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