#------------------------------------------------------------------------------ #$Date: 2019-01-19 05:02:08 +0200 (Sat, 19 Jan 2019) $ #$Revision: 213221 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021440.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_2021440 _cell_angle_alpha 70.769 _cell_angle_beta 75.984 _cell_angle_gamma 89.624 _cell_length_a 5.5235 _cell_length_b 9.4385 _cell_length_c 10.4633 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8374 _cod_data_source_file ku3230Isup2.hkl _cod_data_source_block I _shelx_title ' 2018_01_03_dt_j34_n_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 1079.35 985.64 10.30 o 2 0 0 3339.17 3398.45 32.63 o 3 0 0 3.58 6.30 0.32 o 4 0 0 1320.06 1412.96 32.02 o 5 0 0 22.53 22.55 0.67 o 6 0 0 223.25 171.35 3.78 o -6 1 0 151.99 141.27 18.62 o -5 1 0 621.28 608.44 16.11 o -4 1 0 101.20 102.60 4.78 o -3 1 0 1689.56 1759.68 18.54 o -2 1 0 473.89 514.18 12.51 o -1 1 0 1855.60 1802.02 19.37 o 0 1 0 92.19 93.70 1.25 o 1 1 0 4201.08 4230.61 76.54 o 2 1 0 421.49 476.92 3.95 o 3 1 0 2288.50 2436.39 50.84 o 4 1 0 458.30 452.31 15.70 o 5 1 0 602.23 653.96 7.17 o 6 1 0 11.40 12.56 0.70 o -6 2 0 41.07 38.61 1.13 o -5 2 0 430.14 438.55 15.14 o -4 2 0 543.93 480.23 30.61 o -3 2 0 1213.81 1365.93 12.64 o -2 2 0 10.14 23.52 0.51 o -1 2 0 110.29 122.44 3.44 o 0 2 0 4450.03 3961.82 71.77 o 1 2 0 1046.26 998.01 7.44 o 2 2 0 11.38 34.32 1.05 o 3 2 0 155.93 129.07 3.66 o 4 2 0 82.21 79.85 1.73 o 5 2 0 451.30 413.81 22.37 o 6 2 0 72.62 73.51 1.73 o -6 3 0 104.74 113.18 2.55 o -5 3 0 3.29 3.27 0.35 o -4 3 0 722.92 692.23 10.89 o -3 3 0 33.38 36.84 0.87 o -2 3 0 978.14 1067.45 18.08 o -1 3 0 287.12 337.40 3.15 o 0 3 0 3878.03 3479.07 31.58 o 1 3 0 97.29 127.20 1.97 o 2 3 0 24.63 9.33 0.43 o 3 3 0 214.21 223.39 4.66 o 4 3 0 596.87 605.54 5.12 o 5 3 0 106.53 110.85 2.04 o -6 4 0 53.84 48.17 1.36 o -5 4 0 136.05 130.45 3.29 o -4 4 0 20.12 26.97 1.29 o -3 4 0 644.24 590.77 12.94 o -2 4 0 3.33 5.67 0.53 o -1 4 0 172.44 170.30 5.96 o 0 4 0 3.11 7.63 0.28 o 1 4 0 3894.96 3717.92 90.40 o 2 4 0 66.40 94.87 1.76 o 3 4 0 1191.86 1205.98 12.71 o 4 4 0 0.00 1.10 0.29 o 5 4 0 737.08 744.37 23.76 o -5 5 0 168.77 165.97 3.03 o -4 5 0 564.76 527.21 5.97 o -3 5 0 206.95 192.67 3.20 o -2 5 0 233.75 226.40 2.91 o -1 5 0 131.95 121.09 1.58 o 0 5 0 1683.43 1646.80 26.15 o 1 5 0 593.09 576.68 6.53 o 2 5 0 828.37 857.12 11.13 o 3 5 0 6.65 5.30 0.30 o 4 5 0 423.96 420.54 14.27 o 5 5 0 19.29 20.45 0.75 o -5 6 0 101.99 84.95 5.68 o -4 6 0 197.17 199.32 12.99 o -3 6 0 432.71 398.67 6.43 o -2 6 0 339.33 312.85 3.36 o -1 6 0 406.77 392.21 4.37 o 0 6 0 1508.17 1403.63 14.95 o 1 6 0 1498.48 1476.26 35.96 o 2 6 0 845.71 798.43 11.58 o 3 6 0 522.69 516.94 10.56 o 4 6 0 331.60 339.10 11.61 o -5 7 0 110.04 107.62 1.61 o -4 7 0 155.26 147.79 3.63 o -3 7 0 776.93 740.81 12.26 o -2 7 0 0.32 2.45 0.48 o -1 7 0 433.81 420.50 3.66 o 0 7 0 71.89 59.10 0.94 o 1 7 0 1205.44 1196.95 11.90 o 2 7 0 144.52 138.10 1.38 o 3 7 0 547.18 544.79 5.93 o 4 7 0 16.75 18.65 0.38 o -4 8 0 191.31 166.69 2.18 o -3 8 0 22.20 28.87 0.96 o -2 8 0 271.23 248.00 1.99 o -1 8 0 1.60 4.00 0.16 o 0 8 0 839.79 816.00 7.06 o 1 8 0 44.36 61.69 0.96 o 2 8 0 304.32 296.47 3.41 o 3 8 0 0.12 1.30 0.15 o -3 9 0 366.32 347.73 4.66 o -2 9 0 217.95 239.09 2.41 o -1 9 0 110.72 135.17 1.74 o 0 9 0 187.40 233.78 2.51 o 1 9 0 244.45 241.31 2.80 o 2 9 0 114.12 135.68 2.10 o -2 10 0 11.74 21.99 0.34 o -1 10 0 0.59 4.44 0.36 o 0 10 0 221.57 266.16 4.50 o 1 10 0 328.11 382.18 5.11 o 0 -10 1 122.08 108.15 1.35 o 1 -10 1 141.85 133.32 2.42 o 2 -10 1 133.73 104.42 1.90 o -2 -9 1 57.17 58.65 0.97 o -1 -9 1 229.31 241.64 3.14 o 0 -9 1 160.21 122.39 1.94 o 1 -9 1 281.47 250.09 4.03 o 2 -9 1 59.99 41.69 0.67 o 3 -9 1 145.74 122.51 1.47 o -3 -8 1 6.93 7.30 0.28 o -2 -8 1 266.32 301.23 4.78 o -1 -8 1 124.52 144.29 1.40 o 0 -8 1 107.92 123.09 1.72 o 1 -8 1 43.08 27.44 0.64 o 2 -8 1 139.67 149.95 1.22 o 3 -8 1 2.02 0.55 0.13 o 4 -8 1 126.27 119.37 1.88 o -4 -7 1 76.06 77.22 1.27 o -3 -7 1 158.31 159.19 3.06 o -2 -7 1 149.88 151.92 1.56 o -1 -7 1 920.67 976.15 6.89 o 0 -7 1 315.89 347.01 2.81 o 1 -7 1 782.02 806.44 5.72 o 2 -7 1 136.40 147.27 2.01 o 3 -7 1 132.29 167.82 1.38 o 4 -7 1 158.54 155.02 2.46 o 5 -7 1 115.13 99.12 3.47 o -4 -6 1 117.80 122.50 7.64 o -3 -6 1 392.81 404.57 3.99 o -2 -6 1 257.88 276.30 1.98 o -1 -6 1 1888.06 1898.83 20.13 o 0 -6 1 412.90 446.12 3.84 o 1 -6 1 508.33 485.41 4.16 o 2 -6 1 511.86 524.19 4.89 o 3 -6 1 481.21 441.75 8.72 o 4 -6 1 60.44 62.64 2.99 o 5 -6 1 74.29 76.24 7.78 o -5 -5 1 12.90 12.29 0.77 o -4 -5 1 1209.34 1181.39 32.24 o -3 -5 1 0.53 2.76 0.28 o -2 -5 1 976.24 964.78 10.43 o -1 -5 1 190.44 215.40 2.56 o 0 -5 1 2119.80 2041.86 18.72 o 1 -5 1 233.71 250.54 2.45 o 2 -5 1 1033.10 994.01 11.08 o 3 -5 1 13.46 15.55 0.84 o 4 -5 1 584.76 594.85 11.23 o 5 -5 1 7.53 7.11 0.42 o -5 -4 1 697.83 687.80 9.05 o -4 -4 1 71.03 69.76 1.45 o -3 -4 1 1578.73 1557.43 25.06 o -2 -4 1 250.84 255.19 2.11 o -1 -4 1 2623.08 2455.61 22.42 o 0 -4 1 534.19 548.73 5.95 o 1 -4 1 626.74 581.52 6.22 o 2 -4 1 1.90 2.94 0.36 o 3 -4 1 531.69 533.03 8.92 o 4 -4 1 345.40 328.37 7.79 o 5 -4 1 61.34 64.93 2.17 o 6 -4 1 29.95 28.54 1.07 o -5 -3 1 63.92 62.71 4.08 o -4 -3 1 597.98 542.00 12.54 o -3 -3 1 70.86 67.48 1.57 o -2 -3 1 110.49 97.13 1.01 o -1 -3 1 340.63 319.60 3.11 o 0 -3 1 1178.99 1042.14 12.39 o 1 -3 1 401.26 386.53 5.18 o 2 -3 1 1298.42 1289.06 12.43 o 3 -3 1 280.52 259.47 4.38 o 4 -3 1 406.87 419.06 5.00 o 5 -3 1 92.03 86.36 1.35 o 6 -3 1 220.58 228.84 4.78 o -5 -2 1 103.01 92.03 2.28 o -4 -2 1 603.14 605.92 10.21 o -3 -2 1 527.40 582.82 5.47 o -2 -2 1 519.52 530.95 8.31 o -1 -2 1 4.45 12.23 1.06 o 0 -2 1 2132.15 2117.01 27.15 o 1 -2 1 34.65 30.59 1.44 o 2 -2 1 68.00 56.68 0.67 o 3 -2 1 571.12 606.55 6.54 o 4 -2 1 532.08 537.69 8.55 o 5 -2 1 130.80 138.63 7.09 o 6 -2 1 26.32 28.32 1.03 o -6 -1 1 36.89 40.65 1.14 o -5 -1 1 272.67 287.89 4.32 o -4 -1 1 9.95 11.35 2.09 o -3 -1 1 428.27 427.60 7.14 o -2 -1 1 171.92 209.20 3.53 o -1 -1 1 3853.83 3538.08 37.00 o 0 -1 1 1167.76 1162.73 25.66 o 2 -1 1 1745.72 1832.06 13.60 o 3 -1 1 1422.03 1479.82 15.65 o 4 -1 1 0.07 0.37 0.24 o 5 -1 1 359.89 353.89 4.09 o 6 -1 1 79.59 86.89 10.45 o -6 0 1 169.55 141.89 3.17 o -5 0 1 1.29 2.92 0.95 o -4 0 1 989.74 974.23 22.66 o -3 0 1 5.09 11.06 0.96 o -2 0 1 1337.25 1447.25 55.99 o -1 0 1 942.99 983.35 12.64 o 1 0 1 7.84 12.02 0.55 o 2 0 1 4025.25 3868.58 31.31 o 3 0 1 39.75 51.28 3.86 o 4 0 1 1125.17 1196.60 36.93 o 5 0 1 98.80 89.27 1.58 o 6 0 1 241.98 206.01 8.06 o -6 1 1 196.51 158.06 3.44 o -5 1 1 316.70 330.91 10.66 o -4 1 1 1207.20 1303.42 46.88 o -3 1 1 571.31 553.00 7.66 o -2 1 1 357.82 410.90 6.41 o -1 1 1 354.32 362.40 18.83 o 0 1 1 884.09 809.81 10.39 o 1 1 1 1861.37 1592.57 28.86 o 2 1 1 76.24 81.41 1.82 o 3 1 1 1181.75 1212.70 19.35 o 4 1 1 1016.55 1052.67 14.22 o 5 1 1 270.78 251.48 3.69 o 6 1 1 186.01 170.17 3.71 o -6 2 1 9.17 13.10 0.52 o -5 2 1 376.59 423.20 6.35 o -4 2 1 428.60 466.56 9.06 o -3 2 1 2905.70 2845.60 43.24 o -2 2 1 1619.64 1905.26 50.49 o -1 2 1 15943.34 15369.21 277.90 o 0 2 1 358.05 338.81 10.59 o 1 2 1 5552.20 4964.39 51.81 o 2 2 1 61.61 48.30 1.99 o 3 2 1 482.24 495.71 4.81 o 4 2 1 1.67 2.93 0.26 o 5 2 1 372.34 370.35 14.08 o 6 2 1 53.31 53.46 1.47 o -6 3 1 107.96 109.55 21.18 o -5 3 1 1.55 1.62 0.35 o -4 3 1 1258.73 1320.12 179.05 o -3 3 1 0.47 1.20 0.35 o -2 3 1 435.53 432.07 6.08 o -1 3 1 265.85 249.23 2.16 o 0 3 1 3046.95 2597.57 27.64 o 1 3 1 6.35 11.78 0.28 o 2 3 1 3316.08 3340.23 35.56 o 3 3 1 20.46 25.82 0.40 o 4 3 1 1159.97 1229.39 13.24 o 5 3 1 6.83 4.89 0.37 o 6 3 1 219.49 220.46 4.34 o -6 4 1 139.09 154.34 3.16 o -5 4 1 66.15 66.83 7.81 o -4 4 1 133.32 174.23 6.32 o -3 4 1 429.53 417.84 5.26 o -2 4 1 312.72 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811.66 17.34 o 4 -4 2 107.35 97.80 2.56 o 5 -4 2 323.81 263.57 4.13 o 6 -4 2 36.24 21.71 0.91 o -5 -3 2 488.58 502.56 9.65 o -4 -3 2 337.47 332.01 5.98 o -3 -3 2 339.08 335.39 3.03 o -2 -3 2 501.50 492.23 6.55 o -1 -3 2 369.45 343.29 4.59 o 0 -3 2 401.01 370.45 5.01 o 1 -3 2 2652.21 2543.44 93.11 o 2 -3 2 387.82 402.46 4.35 o 3 -3 2 561.87 597.68 8.71 o 4 -3 2 13.90 15.73 0.54 o 5 -3 2 107.34 116.14 2.12 o 6 -3 2 55.88 44.97 1.42 o -5 -2 2 1.80 2.90 0.72 o -4 -2 2 1446.37 1450.05 15.41 o -3 -2 2 10.67 16.67 0.51 o -2 -2 2 438.71 407.65 3.50 o -1 -2 2 65.89 86.04 0.96 o 0 -2 2 2439.29 2357.32 41.04 o 1 -2 2 136.39 178.14 2.37 o 2 -2 2 325.11 339.32 3.68 o 3 -2 2 33.60 33.77 2.19 o 4 -2 2 65.16 53.53 0.90 o 5 -2 2 20.67 26.59 0.55 o 6 -2 2 228.52 250.50 6.71 o -5 -1 2 217.90 216.46 8.18 o -4 -1 2 22.33 23.16 0.67 o -3 -1 2 543.58 606.30 8.04 o -2 -1 2 3.14 4.50 0.68 o -1 -1 2 1641.53 1582.75 14.15 o 0 -1 2 1469.63 1550.18 20.63 o 1 -1 2 6601.56 6090.62 107.29 o 2 -1 2 173.62 202.96 5.33 o 3 -1 2 2392.04 2522.21 26.05 o 4 -1 2 83.16 96.04 1.31 o 5 -1 2 344.85 372.14 12.02 o 6 -1 2 49.78 46.08 1.01 o -6 0 2 54.53 42.76 1.17 o -5 0 2 57.39 48.74 5.92 o -4 0 2 1106.89 1181.83 11.01 o -3 0 2 983.11 1027.81 15.59 o -2 0 2 399.44 401.66 4.46 o -1 0 2 1.13 2.13 0.13 o 0 0 2 2422.04 2297.81 41.64 o 1 0 2 743.70 741.27 7.65 o 2 0 2 4558.64 4477.85 33.11 o 3 0 2 17.85 15.32 0.37 o 4 0 2 845.21 926.94 28.24 o 5 0 2 35.75 41.56 1.15 o 6 0 2 918.77 831.96 21.33 o -6 1 2 48.69 27.96 0.96 o -5 1 2 54.67 60.28 1.79 o -4 1 2 774.48 820.94 12.60 o -3 1 2 1037.93 1207.20 21.84 o -2 1 2 822.41 825.32 11.15 o -1 1 2 7821.85 7832.28 206.72 o 1 1 2 2245.26 2319.03 24.25 o 2 1 2 363.11 330.85 4.81 o 3 1 2 1462.57 1509.16 48.92 o 4 1 2 472.54 458.76 16.84 o 5 1 2 191.27 219.59 2.74 o 6 1 2 397.46 351.77 4.96 o -6 2 2 19.13 15.01 0.56 o -5 2 2 196.48 195.15 4.42 o -4 2 2 234.65 282.73 6.05 o -3 2 2 3189.69 3450.03 44.56 o -2 2 2 181.05 198.86 3.26 o -1 2 2 830.85 734.55 12.68 o 0 2 2 406.74 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