#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:10:56 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199101 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020822.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_2020822 _cell_angle_alpha 90.000 _cell_angle_beta 90.729 _cell_angle_gamma 90.000 _cell_length_a 13.7917 _cell_length_b 14.6349 _cell_length_c 11.2225 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7493 _cod_data_source_file ky3121IIIsup4.hkl _cod_data_source_block III _shelx_title ' ah_1_225_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.51 _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 69437.89 64836.15 890.48 o 3 0 0 2951.77 3078.60 45.37 o 4 0 0 1324.39 1272.30 22.23 o 5 0 0 6.10 21.44 5.14 o 6 0 0 16997.80 17691.41 246.00 o 7 0 0 2461.79 2474.16 55.94 o 8 0 0 1402.66 1339.24 27.18 o 9 0 0 9151.11 8973.08 132.05 o 10 0 0 17.78 44.22 7.97 o 11 0 0 4596.49 4727.79 77.03 o 12 0 0 852.55 900.75 25.15 o 13 0 0 1747.85 1688.92 43.33 o 14 0 0 389.59 338.23 21.65 o 15 0 0 29.30 146.17 39.65 o 16 0 0 826.56 725.56 50.15 o 17 0 0 556.30 550.67 46.71 o 18 0 0 228.54 239.67 35.80 o 1 1 0 22.72 41.53 1.60 o 2 1 0 1767.40 1738.72 18.34 o 3 1 0 371.36 425.96 7.68 o 4 1 0 1661.66 1764.16 20.44 o 5 1 0 45.81 41.41 3.87 o 6 1 0 7523.14 7787.05 79.46 o 7 1 0 0.04 7.28 3.92 o 8 1 0 1965.98 2059.53 26.19 o 9 1 0 121.58 220.28 8.41 o 10 1 0 353.04 307.41 10.15 o 11 1 0 1.80 6.06 5.32 o 12 1 0 425.25 381.53 13.41 o 13 1 0 42.06 76.53 9.49 o 14 1 0 34.41 28.07 8.70 o 15 1 0 212.29 202.34 16.38 o 16 1 0 454.17 454.12 29.66 o 17 1 0 75.06 133.00 24.71 o 18 1 0 121.99 132.00 22.43 o 0 2 0 42697.57 44714.14 882.72 o 1 2 0 210.00 206.38 4.52 o 2 2 0 15221.39 15122.09 134.00 o 3 2 0 2.02 6.28 2.42 o 4 2 0 926.15 895.85 12.28 o 5 2 0 508.00 430.10 9.41 o 6 2 0 530.69 500.24 9.77 o 7 2 0 4214.32 4187.08 45.95 o 8 2 0 239.20 290.75 8.63 o 9 2 0 6820.75 6547.77 70.26 o 10 2 0 32.30 31.26 5.41 o 11 2 0 5213.16 4933.27 60.19 o 12 2 0 77.22 73.97 8.13 o 13 2 0 1541.51 1581.52 30.77 o 14 2 0 149.12 161.21 12.36 o 15 2 0 646.18 659.45 26.78 o 16 2 0 261.95 251.09 18.49 o 17 2 0 823.43 784.50 38.93 o 18 2 0 38.54 57.41 19.41 o 1 3 0 288.62 327.93 5.32 o 2 3 0 25828.34 26341.36 234.49 o 3 3 0 3763.08 3978.75 39.43 o 4 3 0 2.29 179.82 5.40 o 5 3 0 0.44 25.54 3.75 o 6 3 0 7440.08 7306.21 75.19 o 7 3 0 52.17 71.81 4.79 o 8 3 0 5907.67 5967.14 63.87 o 9 3 0 987.86 1024.26 16.84 o 10 3 0 220.20 204.08 9.75 o 11 3 0 277.32 327.06 14.45 o 12 3 0 238.12 232.37 12.20 o 13 3 0 333.96 465.98 16.37 o 14 3 0 7.53 16.14 8.78 o 15 3 0 374.15 376.37 21.39 o 16 3 0 1401.17 1403.84 37.27 o 17 3 0 35.44 41.53 13.31 o 18 3 0 538.07 514.14 33.12 o 0 4 0 5543.75 5363.33 64.99 o 1 4 0 251.09 284.97 5.53 o 2 4 0 43598.29 44283.11 379.49 o 3 4 0 1819.22 1864.77 19.01 o 4 4 0 30494.13 30862.70 273.32 o 5 4 0 1544.56 1461.61 18.81 o 6 4 0 1985.70 1838.66 23.02 o 7 4 0 950.73 1017.55 15.46 o 8 4 0 6764.48 6747.47 71.60 o 9 4 0 408.87 394.39 11.41 o 10 4 0 6264.00 6163.75 72.18 o 11 4 0 2092.53 2161.84 30.71 o 12 4 0 458.64 491.45 16.42 o 13 4 0 1207.05 1166.22 24.09 o 14 4 0 934.22 940.40 24.08 o 15 4 0 1299.43 1306.37 31.99 o 16 4 0 399.06 378.67 24.52 o 17 4 0 127.02 144.10 17.00 o 1 5 0 2751.39 2899.21 27.78 o 2 5 0 9942.41 10368.94 90.52 o 3 5 0 588.81 533.58 8.77 o 4 5 0 10713.57 10924.96 95.79 o 5 5 0 4471.18 4631.54 47.47 o 6 5 0 552.08 587.00 10.52 o 7 5 0 891.43 966.07 14.56 o 8 5 0 212.18 225.89 9.05 o 9 5 0 14.46 19.26 5.21 o 10 5 0 4.47 23.91 5.70 o 11 5 0 47.95 69.32 9.95 o 12 5 0 416.70 436.12 15.65 o 13 5 0 390.27 407.54 15.90 o 14 5 0 102.20 66.76 10.34 o 15 5 0 0.68 24.20 12.85 o 16 5 0 24.59 4.44 12.21 o 17 5 0 2.71 15.21 12.73 o 0 6 0 4784.31 5024.46 68.01 o 1 6 0 26.03 28.33 3.25 o 2 6 0 685.60 884.83 11.19 o 3 6 0 71.98 55.32 4.06 o 4 6 0 8140.35 8416.83 75.44 o 5 6 0 2263.78 2196.79 24.66 o 6 6 0 1019.45 1020.97 15.03 o 7 6 0 2002.83 1883.01 23.63 o 8 6 0 8134.51 7708.72 82.43 o 9 6 0 251.06 238.78 9.52 o 10 6 0 6523.00 6117.71 73.28 o 11 6 0 22.74 86.64 8.72 o 12 6 0 673.74 660.95 19.15 o 13 6 0 1104.22 1038.22 25.42 o 14 6 0 1100.50 1111.80 31.45 o 15 6 0 960.27 969.56 26.60 o 16 6 0 116.82 132.42 17.83 o 17 6 0 207.69 173.58 20.56 o 1 7 0 50.53 62.79 4.02 o 2 7 0 675.30 725.19 10.35 o 3 7 0 101.27 152.88 5.79 o 4 7 0 1963.93 2259.48 25.40 o 5 7 0 3673.62 3755.98 38.60 o 6 7 0 660.77 640.70 11.73 o 7 7 0 2677.54 2634.16 31.15 o 8 7 0 4800.76 4639.49 53.46 o 9 7 0 43.28 77.12 8.03 o 10 7 0 9.61 2.17 6.80 o 11 7 0 1007.54 965.48 21.41 o 12 7 0 284.84 287.49 13.62 o 13 7 0 31.19 95.30 11.29 o 14 7 0 199.71 165.19 13.74 o 15 7 0 31.87 32.26 10.62 o 16 7 0 1173.44 1153.10 30.86 o 17 7 0 92.47 111.03 17.05 o 0 8 0 2636.25 2440.32 34.75 o 1 8 0 3.02 26.32 3.80 o 2 8 0 107.82 77.93 4.39 o 3 8 0 14.73 77.62 4.85 o 4 8 0 2683.88 2775.82 30.56 o 5 8 0 664.70 633.91 10.80 o 6 8 0 5492.52 5837.69 58.21 o 7 8 0 2591.48 2439.16 32.00 o 8 8 0 1659.42 1903.15 48.12 o 9 8 0 1935.29 1976.30 31.30 o 10 8 0 1501.78 1444.12 26.45 o 11 8 0 56.69 76.80 9.05 o 12 8 0 2234.36 2259.40 36.71 o 13 8 0 290.33 273.40 15.71 o 14 8 0 213.48 229.06 15.36 o 15 8 0 601.60 614.30 23.35 o 16 8 0 64.59 88.29 14.51 o 1 9 0 1200.35 1189.59 15.60 o 2 9 0 553.67 535.80 9.69 o 3 9 0 2.49 40.80 4.56 o 4 9 0 376.49 381.45 9.56 o 5 9 0 12.15 13.73 4.59 o 6 9 0 841.38 788.39 12.87 o 7 9 0 873.80 868.62 18.48 o 8 9 0 1047.96 1032.47 21.15 o 9 9 0 117.95 139.42 9.78 o 10 9 0 944.88 938.51 21.31 o 11 9 0 32.27 64.02 9.35 o 12 9 0 675.33 692.22 24.42 o 13 9 0 68.39 73.01 11.62 o 14 9 0 755.65 762.30 27.40 o 15 9 0 13.34 8.23 11.59 o 16 9 0 2500.76 2541.60 51.42 o 0 10 0 12332.71 12136.41 173.00 o 1 10 0 156.00 151.89 6.23 o 2 10 0 3769.91 3563.22 36.66 o 3 10 0 938.68 972.69 15.29 o 4 10 0 1357.45 1159.86 17.91 o 5 10 0 421.91 409.88 10.04 o 6 10 0 7028.24 6629.57 73.87 o 7 10 0 81.85 88.34 7.94 o 8 10 0 338.22 340.99 18.11 o 9 10 0 402.89 369.10 14.59 o 10 10 0 280.39 313.50 15.65 o 11 10 0 1312.76 1361.37 29.29 o 12 10 0 23.79 28.72 10.84 o 13 10 0 375.74 345.44 19.61 o 14 10 0 168.98 203.06 17.17 o 15 10 0 752.31 776.00 29.48 o 1 11 0 799.85 808.83 12.32 o 2 11 0 343.16 380.30 9.32 o 3 11 0 1230.79 1188.03 17.89 o 4 11 0 1814.44 1905.54 33.66 o 5 11 0 10.33 9.21 5.22 o 6 11 0 85.07 112.87 9.10 o 7 11 0 1.19 9.98 7.31 o 8 11 0 516.25 477.64 17.75 o 9 11 0 222.41 247.88 14.09 o 10 11 0 16.81 11.33 8.82 o 11 11 0 190.70 186.02 13.58 o 12 11 0 23.33 14.35 11.21 o 13 11 0 12.31 24.48 11.95 o 14 11 0 374.48 406.72 24.72 o 15 11 0 3.38 17.36 14.60 o 0 12 0 5449.22 5191.93 85.36 o 1 12 0 177.78 257.83 9.35 o 2 12 0 5273.13 5125.71 59.31 o 3 12 0 996.56 996.06 18.04 o 4 12 0 3552.51 3604.44 43.23 o 5 12 0 783.98 804.39 19.08 o 6 12 0 2850.37 2617.81 39.45 o 7 12 0 1.65 4.41 7.37 o 8 12 0 64.86 175.13 12.67 o 9 12 0 20.99 21.93 9.44 o 10 12 0 1701.31 1557.56 32.66 o 11 12 0 1003.14 1015.69 29.43 o 12 12 0 1451.77 1464.38 36.15 o 13 12 0 974.70 1055.92 38.64 o 14 12 0 178.49 183.18 17.27 o 1 13 0 465.68 492.88 17.33 o 2 13 0 221.52 222.33 10.39 o 3 13 0 1381.52 1407.93 24.44 o 4 13 0 231.00 269.36 14.14 o 5 13 0 448.72 456.95 16.39 o 6 13 0 1209.54 1091.91 36.91 o 7 13 0 3.18 24.36 8.47 o 8 13 0 2069.83 1928.69 36.40 o 9 13 0 459.22 462.06 19.47 o 10 13 0 15.54 37.85 10.70 o 11 13 0 77.08 74.59 13.64 o 12 13 0 297.31 362.13 21.03 o 13 13 0 1.81 5.35 12.13 o 0 14 0 543.89 595.96 21.77 o 1 14 0 297.34 254.13 11.95 o 2 14 0 2009.55 1980.69 30.97 o 3 14 0 775.09 764.19 20.27 o 4 14 0 2497.85 2434.06 41.10 o 5 14 0 201.43 233.59 15.19 o 6 14 0 45.11 119.54 11.97 o 7 14 0 159.81 168.25 13.64 o 8 14 0 46.79 107.85 13.41 o 9 14 0 145.93 140.01 14.61 o 10 14 0 0.14 31.51 11.42 o 11 14 0 199.95 231.67 18.39 o 12 14 0 494.82 481.61 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63.17 11.55 o 4 18 0 141.69 202.75 15.75 o 5 18 0 147.55 130.91 14.80 o 6 18 0 26.46 36.84 12.31 o 7 18 0 159.02 167.15 21.39 o 1 19 0 1808.85 1869.07 42.44 o 2 19 0 147.13 156.95 15.50 o 3 19 0 341.47 346.22 19.92 o 4 19 0 0.60 6.12 12.82 o -18 1 1 467.91 499.08 32.75 o -17 1 1 2291.41 2363.98 66.86 o -16 1 1 32.53 65.89 14.88 o -15 1 1 4188.87 4041.79 76.57 o -14 1 1 79.10 97.73 12.66 o -13 1 1 1602.33 1579.67 27.67 o -12 1 1 857.84 869.85 18.04 o -11 1 1 1671.89 1510.91 23.37 o -10 1 1 4770.78 4795.61 54.33 o -9 1 1 166.67 162.91 8.57 o -8 1 1 6450.30 6267.60 66.66 o -7 1 1 1402.41 1456.94 19.72 o -6 1 1 901.87 822.50 12.88 o -5 1 1 5659.24 5758.44 59.33 o -4 1 1 53.52 78.35 6.06 o -3 1 1 1130.54 1129.02 13.81 o -2 1 1 11117.32 11299.86 96.26 o -1 1 1 50449.02 49710.43 541.21 o 0 1 1 12230.63 12099.30 102.91 o 1 1 1 27520.82 28093.71 261.35 o 2 1 1 3625.58 3646.61 32.15 o 3 1 1 121.72 177.17 5.21 o 4 1 1 1047.62 1120.12 13.67 o 5 1 1 11.39 175.09 5.39 o 6 1 1 2374.16 2409.86 28.14 o 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4 2 1 2150.38 2332.41 26.35 o 5 2 1 14609.70 15172.06 142.44 o 6 2 1 25.02 48.09 4.28 o 7 2 1 2548.95 2854.08 31.71 o 8 2 1 2651.25 2779.61 31.76 o 9 2 1 1902.01 2008.14 25.72 o 10 2 1 0.27 44.28 5.22 o 11 2 1 2046.63 1898.65 27.70 o 12 2 1 1100.70 1071.76 20.23 o 13 2 1 218.64 271.47 12.84 o 14 2 1 1273.75 1249.73 27.48 o 15 2 1 63.14 77.36 10.75 o 16 2 1 44.33 145.91 17.49 o 17 2 1 1.33 11.14 16.61 o 18 2 1 11.16 48.76 19.29 o -18 3 1 23.47 64.26 19.21 o -17 3 1 164.11 175.15 17.74 o -16 3 1 652.16 661.31 27.58 o -15 3 1 233.05 250.50 20.31 o -14 3 1 679.79 659.89 24.67 o -13 3 1 1504.15 1563.22 29.84 o -12 3 1 1272.29 1293.18 23.86 o -11 3 1 13.86 9.10 6.20 o -10 3 1 1027.97 1002.49 17.60 o -9 3 1 241.42 221.02 8.36 o -8 3 1 1945.51 1909.86 25.04 o -7 3 1 142.99 160.27 6.99 o -6 3 1 3762.83 3592.87 41.88 o -5 3 1 2.34 23.57 3.82 o -4 3 1 5737.10 5580.77 54.67 o -3 3 1 7544.95 7623.81 69.68 o -2 3 1 2758.83 2856.04 27.66 o -1 3 1 546.29 596.05 8.21 o 0 3 1 1002.80 1084.63 12.38 o 1 3 1 2810.91 3043.02 28.90 o 2 3 1 2186.02 2252.21 22.44 o 3 3 1 12748.74 12727.08 132.47 o 4 3 1 695.86 674.75 10.72 o 5 3 1 3545.14 3357.97 37.26 o 6 3 1 159.20 144.19 6.23 o 7 3 1 2972.00 2698.57 32.46 o 8 3 1 663.83 689.10 11.85 o 9 3 1 1205.77 1134.53 16.91 o 10 3 1 1995.94 1821.39 26.40 o 11 3 1 1931.75 1923.31 28.17 o 12 3 1 1849.21 1871.75 30.55 o 13 3 1 1358.68 1316.31 25.47 o 14 3 1 515.35 445.67 17.88 o 15 3 1 388.32 376.45 18.77 o 16 3 1 654.37 581.77 23.37 o 17 3 1 7.71 21.48 15.49 o 18 3 1 451.14 435.19 49.56 o -17 4 1 56.18 65.28 14.30 o -16 4 1 40.01 41.89 13.36 o -15 4 1 59.01 41.81 11.20 o -14 4 1 25.01 26.97 10.04 o -13 4 1 1505.22 1577.73 32.90 o -12 4 1 68.51 101.48 8.77 o -11 4 1 2884.50 2762.01 38.54 o -10 4 1 168.92 222.03 10.02 o -9 4 1 5543.02 5419.06 59.81 o -8 4 1 331.83 393.97 11.33 o -7 4 1 7077.62 7089.24 74.22 o -6 4 1 173.27 228.13 7.51 o -5 4 1 1187.41 1299.71 16.65 o -4 4 1 2231.35 2175.89 24.12 o -3 4 1 1015.82 1116.56 15.38 o -2 4 1 75.49 123.88 5.40 o 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