#------------------------------------------------------------------------------ #$Date: 2022-05-07 06:13:32 +0300 (Sat, 07 May 2022) $ #$Revision: 275196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022602.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_2022602 _cell_angle_alpha 90.000 _cell_angle_beta 92.848 _cell_angle_gamma 90.000 _cell_length_a 11.4762 _cell_length_b 5.4370 _cell_length_c 9.1941 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file vp302421166sup4.hkl _cod_data_source_block 21166 _shelx_title ' 21166 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.53 _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 0 738.10 721.79 15.63 o 3 0 0 35.65 36.40 3.51 o 4 0 0 38673.36 39605.69 605.35 o 5 0 0 11488.22 12001.95 199.15 o 6 0 0 9238.90 9636.57 154.29 o 7 0 0 3896.44 4073.02 70.73 o 8 0 0 1691.66 1895.02 41.28 o 9 0 0 7670.85 8110.27 142.05 o 10 0 0 5757.24 6121.33 105.64 o 11 0 0 3324.60 3600.75 72.33 o 12 0 0 224.12 189.78 17.52 o 13 0 0 527.53 560.89 43.75 o 14 0 0 930.50 1014.02 49.13 o 1 1 0 5325.25 5188.13 65.73 o 2 1 0 5523.35 5396.76 59.56 o 3 1 0 20361.24 19757.79 219.39 o 4 1 0 3873.50 3425.23 49.16 o 5 1 0 6.46 4.10 3.31 o 6 1 0 3313.85 3389.51 44.25 o 7 1 0 5820.87 6016.95 72.70 o 8 1 0 2821.39 3002.44 40.70 o 9 1 0 1440.31 1536.58 26.88 o 10 1 0 0.39 -5.30 6.51 o 11 1 0 506.96 526.78 17.43 o 12 1 0 1556.85 1621.15 32.23 o 13 1 0 1156.53 1202.90 30.35 o 14 1 0 291.90 230.85 22.39 o 0 2 0 341.28 402.69 15.83 o 1 2 0 68.67 108.64 4.37 o 2 2 0 1.41 3.90 1.98 o 3 2 0 353.34 411.65 8.86 o 4 2 0 967.27 1020.20 16.34 o 5 2 0 591.84 633.51 13.83 o 6 2 0 96.40 97.01 6.25 o 7 2 0 145.60 138.98 7.04 o 8 2 0 326.36 346.82 11.02 o 9 2 0 60.24 59.85 9.62 o 10 2 0 1.51 8.16 7.26 o 11 2 0 105.04 100.34 10.97 o 12 2 0 21.22 14.29 10.92 o 13 2 0 23.21 36.91 14.54 o 14 2 0 45.94 -8.23 20.96 o 1 3 0 3420.29 3454.96 57.70 o 2 3 0 9561.53 9545.16 131.58 o 3 3 0 5990.48 5902.58 81.00 o 4 3 0 2970.78 2878.73 41.73 o 5 3 0 52.37 56.54 5.58 o 6 3 0 2249.28 2283.01 32.93 o 7 3 0 4193.38 4415.85 56.05 o 8 3 0 3435.57 3624.05 52.93 o 9 3 0 743.12 754.73 27.54 o 10 3 0 14.21 8.94 8.55 o 11 3 0 1018.96 1051.98 32.16 o 12 3 0 1190.67 1188.82 31.61 o 13 3 0 861.05 805.75 34.80 o 0 4 0 10807.13 10299.10 283.69 o 1 4 0 4157.34 4050.01 83.37 o 2 4 0 327.74 345.96 18.73 o 3 4 0 202.07 187.83 9.58 o 4 4 0 4988.38 5004.35 78.08 o 5 4 0 5574.12 5852.76 90.19 o 6 4 0 2171.75 2327.61 42.34 o 7 4 0 793.08 821.76 23.14 o 8 4 0 346.11 324.03 15.24 o 9 4 0 2165.33 2280.17 38.49 o 10 4 0 1888.05 1974.71 43.90 o 11 4 0 1113.44 1071.58 44.67 o 12 4 0 119.84 73.87 21.32 o 1 5 0 513.37 491.91 21.04 o 2 5 0 202.78 183.53 14.00 o 3 5 0 1528.86 1569.54 59.69 o 4 5 0 466.35 502.83 23.40 o 5 5 0 22.92 12.34 11.78 o 6 5 0 34.60 30.94 12.65 o 7 5 0 650.62 714.93 30.24 o 8 5 0 366.87 384.26 23.01 o 9 5 0 95.23 84.82 19.98 o 10 5 0 101.13 102.80 29.85 o 0 6 0 257.90 196.19 37.93 o 1 6 0 86.76 59.06 17.66 o 2 6 0 3.36 3.96 15.78 o 3 6 0 3.93 -3.45 17.65 o 4 6 0 304.08 249.16 40.28 o 5 6 0 406.09 302.37 35.99 o 6 6 0 1.89 -19.69 19.69 o 7 6 0 3.87 41.31 25.97 o 1 7 0 441.72 257.78 40.47 o -14 1 1 71.68 64.74 21.50 o -13 1 1 490.06 424.00 19.53 o -12 1 1 2113.90 2284.81 41.18 o -11 1 1 2585.55 2841.43 52.86 o -10 1 1 243.79 259.40 11.83 o -9 1 1 13.85 11.37 5.85 o -8 1 1 3654.20 3588.13 63.46 o -7 1 1 11242.32 11075.58 207.12 o -6 1 1 2379.92 2301.73 31.11 o -5 1 1 3759.34 3829.41 49.50 o -4 1 1 208.24 226.80 7.75 o -3 1 1 16017.22 15655.60 179.74 o -2 1 1 7613.10 7595.28 88.07 o -1 1 1 17237.76 16911.17 204.34 o 0 1 1 7723.04 7354.64 113.64 o 1 1 1 4573.07 4451.75 64.40 o 2 1 1 9821.40 9659.16 111.30 o 3 1 1 11376.65 11275.51 126.68 o 4 1 1 11258.69 11316.30 131.57 o 5 1 1 664.27 613.14 11.52 o 6 1 1 626.47 617.19 11.86 o 7 1 1 2957.80 2925.31 62.01 o 8 1 1 6605.33 6690.71 105.20 o 9 1 1 2514.33 2627.29 39.96 o 10 1 1 364.21 333.29 12.72 o 11 1 1 224.27 209.41 11.27 o 12 1 1 1400.76 1471.45 28.78 o 13 1 1 1034.64 1162.20 35.93 o 14 1 1 659.89 582.80 27.92 o -14 2 1 2159.02 2276.91 67.26 o -13 2 1 699.13 743.28 26.62 o -12 2 1 122.28 111.31 11.85 o -11 2 1 997.47 1016.58 29.92 o -10 2 1 5803.35 5829.46 99.63 o -9 2 1 3792.78 3887.83 68.85 o -8 2 1 4481.77 4635.23 59.05 o -7 2 1 305.33 312.56 9.46 o -6 2 1 4273.36 4449.21 54.96 o -5 2 1 9791.73 9754.16 112.22 o -4 2 1 17505.74 16663.19 243.73 o -3 2 1 13224.90 12546.62 159.33 o -2 2 1 164.73 183.15 5.37 o -1 2 1 9131.47 9210.31 121.11 o 0 2 1 9078.51 8628.12 117.95 o 1 2 1 30143.13 27960.31 374.92 o 2 2 1 7496.01 7352.96 102.14 o 3 2 1 15.20 25.03 3.38 o 4 2 1 1143.00 1137.73 18.36 o 5 2 1 17946.46 17561.93 208.87 o 6 2 1 10956.52 10782.75 128.25 o 7 2 1 2663.07 2697.39 45.19 o 8 2 1 61.07 52.10 6.04 o 9 2 1 1903.64 2009.71 32.32 o 10 2 1 3258.00 3488.94 51.05 o 11 2 1 3562.99 3809.42 60.89 o 12 2 1 965.63 970.34 24.32 o 13 2 1 7.61 13.53 15.20 o 14 2 1 352.27 323.79 24.58 o -13 3 1 460.49 395.04 23.04 o -12 3 1 388.78 363.27 21.69 o -11 3 1 894.87 913.30 26.98 o -10 3 1 118.67 99.70 11.81 o -9 3 1 103.76 97.80 9.40 o -8 3 1 1147.56 1179.31 23.22 o -7 3 1 3544.52 3566.01 64.56 o -6 3 1 1279.28 1266.91 22.24 o -5 3 1 230.91 228.16 9.71 o -4 3 1 182.05 189.72 7.20 o -3 3 1 1723.30 1639.56 26.36 o -2 3 1 4732.57 4667.71 76.72 o -1 3 1 3001.51 2945.72 46.32 o 0 3 1 1468.05 1438.98 25.92 o 1 3 1 45.56 37.48 4.20 o 2 3 1 6081.35 5989.36 88.98 o 3 3 1 1661.22 1606.08 27.14 o 4 3 1 3045.58 2995.80 44.86 o 5 3 1 800.22 802.90 17.56 o 6 3 1 330.62 312.38 12.62 o 7 3 1 213.97 193.39 11.02 o 8 3 1 2683.56 2564.70 44.05 o 9 3 1 1281.09 1234.12 37.37 o 10 3 1 161.91 127.30 11.63 o 11 3 1 1.54 -13.48 13.48 o 12 3 1 458.85 428.63 21.48 o 13 3 1 306.00 281.82 29.54 o -12 4 1 24.52 16.22 18.97 o -11 4 1 19.63 25.36 15.58 o -10 4 1 72.54 57.27 12.00 o -9 4 1 316.35 309.76 14.59 o -8 4 1 61.75 61.00 10.25 o -7 4 1 236.04 218.34 13.10 o -6 4 1 323.84 332.97 17.01 o -5 4 1 183.24 172.98 10.37 o -4 4 1 2.79 9.56 6.43 o -3 4 1 1043.86 1052.41 24.78 o -2 4 1 63.37 53.90 6.89 o -1 4 1 23.90 32.86 5.77 o 0 4 1 181.08 197.47 11.61 o 1 4 1 1252.47 1268.32 28.88 o 2 4 1 23.10 27.75 7.06 o 3 4 1 139.34 143.30 8.46 o 4 4 1 117.35 121.43 9.17 o 5 4 1 130.39 142.25 9.30 o 6 4 1 405.59 399.42 17.92 o 7 4 1 3.92 6.68 9.56 o 8 4 1 0.42 3.21 11.28 o 9 4 1 84.14 75.74 12.73 o 10 4 1 461.42 423.29 21.21 o 11 4 1 1.94 -11.53 17.20 o 12 4 1 1.42 10.32 19.52 o -10 5 1 172.76 137.95 25.79 o -9 5 1 10.78 29.17 19.70 o -8 5 1 682.91 679.87 26.87 o -7 5 1 1838.63 1891.68 63.20 o -6 5 1 1477.20 1416.80 35.74 o -5 5 1 391.71 339.94 15.51 o -4 5 1 4.48 -8.23 12.68 o -3 5 1 3050.18 3180.93 65.26 o -2 5 1 2704.56 2709.00 55.90 o -1 5 1 1306.60 1342.38 35.38 o 0 5 1 1273.26 1264.99 33.51 o 1 5 1 640.51 666.05 24.21 o 2 5 1 1487.29 1462.17 38.86 o 3 5 1 2100.89 2100.35 46.06 o 4 5 1 2560.46 2603.13 52.33 o 5 5 1 201.55 169.06 13.55 o 6 5 1 361.27 349.48 18.71 o 7 5 1 981.07 1001.22 31.63 o 8 5 1 1242.97 1329.51 37.13 o 9 5 1 867.67 820.08 37.69 o 10 5 1 11.55 29.76 21.53 o -7 6 1 6.41 -20.06 24.83 o -6 6 1 510.85 447.65 30.96 o -5 6 1 787.88 740.16 40.23 o -4 6 1 1504.64 1571.89 112.35 o -3 6 1 792.06 801.19 34.43 o -2 6 1 11.67 4.98 29.93 o -1 6 1 163.37 172.75 26.12 o 0 6 1 1826.66 1879.25 70.88 o 1 6 1 1620.03 1622.00 45.95 o 2 6 1 510.39 450.53 25.13 o 3 6 1 76.78 56.60 17.53 o 4 6 1 564.17 568.15 28.72 o 5 6 1 769.28 871.72 34.95 o 6 6 1 1106.34 1177.07 41.98 o 7 6 1 538.61 466.83 33.80 o -1 7 1 64.10 58.46 36.09 o 0 7 1 48.87 66.53 54.27 o 1 7 1 7.36 40.36 44.50 o -14 0 2 1925.88 1986.31 72.62 o -13 0 2 2149.56 2438.06 85.37 o -12 0 2 1038.58 1181.62 57.60 o -11 0 2 91.19 84.94 13.31 o -10 0 2 2161.16 2230.20 53.41 o -9 0 2 9478.85 8254.84 181.35 o -8 0 2 9309.30 8497.48 157.42 o -7 0 2 3658.80 3630.04 68.31 o -6 0 2 567.01 557.62 17.22 o -5 0 2 13621.68 13672.00 225.73 o -4 0 2 13981.30 13666.96 212.69 o -3 0 2 24405.17 24110.22 369.83 o -2 0 2 6008.10 6105.94 96.56 o -1 0 2 28.46 45.05 3.90 o 0 0 2 14275.70 14389.99 265.27 o 1 0 2 42655.11 41421.29 1409.97 o 2 0 2 22399.94 21473.05 394.06 o 3 0 2 6384.84 6251.57 104.58 o 4 0 2 3351.11 3538.49 62.35 o 5 0 2 5912.46 5976.74 102.68 o 6 0 2 11442.23 11478.92 181.86 o 7 0 2 11026.11 11080.27 187.39 o 8 0 2 1063.77 906.02 31.40 o 9 0 2 17.94 29.17 9.09 o 10 0 2 3437.44 3634.94 69.42 o 11 0 2 4132.81 4373.39 87.52 o 12 0 2 2033.60 2243.41 56.94 o 13 0 2 325.62 306.80 25.58 o 14 0 2 105.19 1.51 46.32 o -14 1 2 39.47 40.68 22.19 o -13 1 2 271.25 238.31 18.68 o -12 1 2 1195.40 1293.96 27.92 o -11 1 2 2305.55 2345.07 37.05 o -10 1 2 1717.41 1706.90 47.88 o -9 1 2 6.91 5.52 6.19 o -8 1 2 729.52 727.51 19.75 o -7 1 2 1926.97 1837.49 43.22 o -6 1 2 11577.65 11657.55 131.13 o -5 1 2 2129.22 2148.60 29.50 o -4 1 2 730.91 778.58 13.02 o -3 1 2 451.12 427.82 7.73 o -2 1 2 25507.65 25064.50 286.03 o -1 1 2 5961.11 5742.84 72.19 o 0 1 2 4816.23 4767.87 66.68 o 1 1 2 588.54 530.74 9.93 o 2 1 2 1737.00 1653.36 23.33 o 3 1 2 6137.39 6023.92 73.70 o 4 1 2 9567.99 9271.04 115.52 o 5 1 2 3516.88 3456.35 45.27 o 6 1 2 638.26 645.19 12.77 o 7 1 2 2040.16 2022.04 34.18 o 8 1 2 2748.48 2598.65 40.82 o 9 1 2 2116.38 1921.92 52.00 o 10 1 2 1174.59 1168.41 23.92 o 11 1 2 49.68 23.67 8.92 o 12 1 2 146.47 117.00 11.67 o 13 1 2 816.96 867.46 28.56 o 14 1 2 559.88 502.60 29.75 o -14 2 2 5.77 25.41 22.62 o -13 2 2 59.94 60.28 16.26 o -12 2 2 69.43 57.05 12.04 o -11 2 2 0.06 -7.32 10.05 o -10 2 2 37.15 27.27 8.09 o -9 2 2 6.42 31.57 7.45 o -8 2 2 254.14 270.44 10.01 o -7 2 2 0.32 0.19 4.30 o -6 2 2 34.15 23.69 4.98 o -5 2 2 31.35 33.00 3.84 o -4 2 2 1602.15 1747.34 25.99 o -3 2 2 27.17 33.00 3.25 o -2 2 2 467.96 474.68 9.12 o -1 2 2 114.72 134.87 5.83 o 0 2 2 1154.10 1212.13 21.11 o 1 2 2 332.37 324.62 10.19 o 2 2 2 926.42 1015.26 19.62 o 3 2 2 3.77 1.99 3.98 o 4 2 2 37.51 33.14 3.38 o 5 2 2 42.14 56.69 5.06 o 6 2 2 466.46 515.91 12.03 o 7 2 2 28.26 27.07 5.32 o 8 2 2 16.67 21.04 5.97 o 9 2 2 62.86 63.04 8.56 o 10 2 2 26.03 17.54 8.77 o 11 2 2 73.89 67.69 10.68 o 12 2 2 1.11 6.36 12.52 o 13 2 2 0.04 -13.69 16.27 o -13 3 2 360.17 267.25 25.38 o -12 3 2 521.13 548.58 23.19 o -11 3 2 2110.27 2240.43 39.62 o -10 3 2 2080.56 2206.36 42.80 o -9 3 2 6.23 6.74 8.13 o -8 3 2 109.69 102.20 11.75 o -7 3 2 3215.92 3309.39 46.56 o -6 3 2 8125.38 8334.36 104.41 o -5 3 2 1470.44 1436.83 22.63 o -4 3 2 314.10 310.49 8.66 o -3 3 2 422.53 420.55 9.11 o -2 3 2 10338.58 10462.28 139.45 o -1 3 2 7076.39 7035.16 99.09 o 0 3 2 2483.17 2404.64 37.39 o 1 3 2 1352.19 1413.29 27.02 o 2 3 2 3133.69 3281.38 57.39 o 3 3 2 6577.08 6549.94 102.85 o 4 3 2 4317.64 4344.13 68.00 o 5 3 2 3218.16 3321.16 52.74 o 6 3 2 12.79 3.81 5.46 o 7 3 2 1025.08 1039.42 27.39 o 8 3 2 2835.18 2858.38 53.90 o 9 3 2 2107.79 2102.12 59.35 o 10 3 2 712.30 745.08 25.77 o 11 3 2 18.18 -4.25 15.28 o 12 3 2 541.39 551.29 29.94 o 13 3 2 613.55 579.45 48.58 o -12 4 2 207.60 210.20 23.18 o -11 4 2 0.16 27.39 16.38 o -10 4 2 1267.07 1303.99 31.02 o -9 4 2 2525.10 2633.80 42.75 o -8 4 2 2261.09 2219.63 47.18 o -7 4 2 1475.20 1363.58 48.59 o -6 4 2 358.47 350.51 12.34 o -5 4 2 2513.44 2660.44 39.23 o -4 4 2 4130.58 4320.66 62.72 o -3 4 2 6487.52 6546.57 138.96 o -2 4 2 1168.88 1126.60 23.34 o -1 4 2 203.07 211.92 9.64 o 0 4 2 2192.81 2129.16 37.08 o 1 4 2 8339.51 8326.04 134.41 o 2 4 2 5082.72 5137.67 79.39 o 3 4 2 766.61 759.74 21.52 o 4 4 2 10.22 16.93 6.99 o 5 4 2 2920.20 2896.39 55.28 o 6 4 2 3251.83 3413.36 60.69 o 7 4 2 2311.20 2370.63 44.91 o 8 4 2 978.03 917.72 36.43 o 9 4 2 135.09 99.55 14.66 o 10 4 2 746.79 684.07 38.80 o 11 4 2 1235.65 1172.59 48.91 o -10 5 2 87.29 76.11 21.80 o -9 5 2 2.02 -10.90 17.41 o -8 5 2 140.57 127.33 19.25 o -7 5 2 316.72 321.93 20.06 o -6 5 2 525.90 509.69 22.21 o -5 5 2 389.42 363.34 19.83 o -4 5 2 43.78 40.46 12.87 o -3 5 2 254.57 275.13 14.42 o -2 5 2 727.81 799.99 30.07 o -1 5 2 792.74 849.25 27.56 o 0 5 2 428.16 436.78 21.01 o 1 5 2 11.06 2.63 9.63 o 2 5 2 12.98 11.77 7.64 o 3 5 2 392.28 428.57 17.83 o 4 5 2 929.39 1014.49 28.15 o 5 5 2 398.71 386.29 18.99 o 6 5 2 120.85 103.27 14.58 o 7 5 2 51.91 72.81 16.19 o 8 5 2 288.87 275.20 24.09 o 9 5 2 191.67 226.86 26.80 o 10 5 2 209.87 144.57 25.67 o -7 6 2 43.35 48.34 25.79 o -6 6 2 4.48 25.83 23.92 o -5 6 2 15.03 0.87 19.60 o -4 6 2 300.90 256.20 22.06 o -3 6 2 182.38 140.87 19.62 o -2 6 2 39.26 73.36 20.53 o -1 6 2 57.54 15.19 18.21 o 0 6 2 141.82 111.95 21.26 o 1 6 2 86.45 36.45 17.35 o 2 6 2 142.63 134.99 20.80 o 3 6 2 5.05 -22.19 22.19 o 4 6 2 6.57 16.69 20.02 o 5 6 2 175.25 139.20 22.94 o 6 6 2 245.90 191.94 21.93 o 7 6 2 24.45 15.10 22.81 o -14 1 3 444.47 352.40 25.86 o -13 1 3 0.64 -5.04 17.45 o -12 1 3 936.07 968.70 33.39 o -11 1 3 1619.61 1567.16 61.48 o -10 1 3 2872.70 2852.70 44.64 o -9 1 3 1935.93 1941.15 50.69 o -8 1 3 70.48 67.61 6.44 o -7 1 3 2211.83 2320.11 31.89 o -6 1 3 5769.51 5910.28 68.07 o -5 1 3 11277.41 11155.54 132.19 o -4 1 3 1389.07 1360.32 19.83 o -3 1 3 328.99 361.89 8.35 o -2 1 3 1345.17 1345.18 18.96 o -1 1 3 18190.90 17990.54 235.59 o 0 1 3 9186.66 9192.75 118.32 o 1 1 3 2735.33 2674.43 36.72 o 2 1 3 80.05 84.72 5.03 o 3 1 3 7158.07 7298.86 92.93 o 4 1 3 7216.80 7007.06 87.02 o 5 1 3 5815.32 5881.47 79.21 o 6 1 3 1191.86 1187.37 20.68 o 7 1 3 88.82 94.79 7.04 o 8 1 3 1182.02 1207.64 22.45 o 9 1 3 3521.99 3459.65 71.81 o 10 1 3 1632.77 1540.11 42.03 o 11 1 3 288.16 237.81 14.75 o 12 1 3 4.07 19.36 12.45 o 13 1 3 635.87 671.32 46.96 o 14 1 3 602.15 577.58 39.77 o -13 2 3 2660.03 2859.11 53.04 o -12 2 3 1134.88 1174.41 40.91 o -11 2 3 659.00 608.57 26.11 o -10 2 3 685.30 684.63 21.49 o -9 2 3 5623.68 5927.70 95.66 o -8 2 3 4694.27 4585.16 91.75 o -7 2 3 5346.07 5480.99 69.92 o -6 2 3 1166.22 1148.69 21.34 o -5 2 3 1694.26 1751.14 26.06 o -4 2 3 9304.57 9158.36 109.10 o -3 2 3 13554.12 13318.72 155.41 o -2 2 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