#------------------------------------------------------------------------------ #$Date: 2022-06-11 02:49:39 +0100 (Sat, 11 Jun 2022) $ #$Revision: 275968 $ #$URL: svn://www.crystallography.net/cod/hkl/2/24/41/2244110.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_2244110 _cell_angle_alpha 90.000 _cell_angle_beta 96.143 _cell_angle_gamma 90.000 _cell_length_a 21.1019 _cell_length_b 9.0136 _cell_length_c 10.0398 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7838 _cod_data_source_file tx2051Isup2.hkl _cod_data_source_block I _shelx_title ' Ai2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.59 _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 1 0 0 21362.43 14303.31 649.83 o 2 0 0 18.34 26.59 5.09 o 3 0 0 5959.95 6036.85 278.74 o 4 0 0 324.16 352.68 23.10 o 5 0 0 7201.65 7164.51 333.34 o 6 0 0 1078.28 1173.20 63.87 o 7 0 0 29.35 37.06 11.20 o 8 0 0 12635.99 13471.44 625.35 o 9 0 0 3847.50 3743.00 186.51 o 10 0 0 4661.02 4638.95 229.64 o 11 0 0 16975.69 19017.80 884.24 o 12 0 0 4391.91 4721.69 238.34 o 13 0 0 7861.60 8929.54 623.74 o 14 0 0 5481.65 5995.06 212.25 o 15 0 0 1579.19 1442.93 35.58 o 16 0 0 846.01 883.34 27.31 o 17 0 0 476.28 474.19 15.62 o 18 0 0 40.11 48.50 6.46 o 19 0 0 6.47 5.46 4.59 o 20 0 0 411.82 425.35 17.33 o 21 0 0 1547.40 1615.87 47.43 o 22 0 0 1030.65 1131.90 34.40 o 23 0 0 1907.67 1986.81 56.14 o 24 0 0 973.94 908.51 45.66 o 25 0 0 876.90 883.73 26.13 o 26 0 0 899.35 909.63 44.84 o 1 1 0 1816.39 1651.40 78.41 o 2 1 0 16.61 27.14 8.15 o 3 1 0 6153.24 5886.54 153.90 o 4 1 0 4107.36 4150.84 138.43 o 5 1 0 1991.55 1879.59 66.84 o 6 1 0 11245.03 11366.63 372.36 o 7 1 0 4766.97 4881.74 165.97 o 8 1 0 4522.42 4658.90 160.34 o 9 1 0 1533.53 1327.09 76.49 o 10 1 0 755.82 728.28 50.63 o 11 1 0 353.07 423.79 37.39 o 12 1 0 25.18 15.78 12.77 o 13 1 0 24.96 42.94 12.98 o 14 1 0 1864.88 1813.03 44.41 o 15 1 0 3019.47 3204.67 60.41 o 16 1 0 2477.36 2398.70 47.43 o 17 1 0 1923.62 2078.40 40.07 o 18 1 0 2435.07 2480.90 47.21 o 19 1 0 3570.55 3731.28 63.06 o 20 1 0 1166.78 1209.18 24.92 o 21 1 0 223.62 236.38 9.49 o 22 1 0 63.38 63.73 5.20 o 23 1 0 25.66 21.54 3.84 o 24 1 0 42.38 34.30 8.11 o 25 1 0 208.12 199.25 8.58 o 26 1 0 95.33 95.61 5.21 o 0 2 0 5690.06 5506.20 256.81 o 1 2 0 1209.09 1217.54 44.25 o 2 2 0 9161.64 8331.24 269.16 o 3 2 0 10987.24 9689.79 312.49 o 4 2 0 7424.65 7378.48 351.27 o 5 2 0 286.71 290.56 22.88 o 6 2 0 2025.32 2078.75 105.84 o 7 2 0 575.41 537.81 21.99 o 8 2 0 1811.20 1919.64 59.59 o 9 2 0 1523.69 1663.73 54.08 o 10 2 0 4585.87 5037.09 150.93 o 11 2 0 4345.61 4827.87 138.65 o 12 2 0 2375.49 2564.84 69.24 o 13 2 0 652.14 666.83 25.81 o 14 2 0 565.01 554.81 16.77 o 15 2 0 2129.04 2225.00 44.88 o 16 2 0 467.73 451.36 14.16 o 17 2 0 2.01 0.97 3.91 o 18 2 0 762.03 796.01 17.78 o 19 2 0 29.92 36.71 3.95 o 20 2 0 319.45 317.55 10.17 o 21 2 0 9.14 5.97 3.40 o 22 2 0 507.15 493.94 17.26 o 23 2 0 536.79 578.48 19.16 o 24 2 0 339.84 374.83 10.21 o 25 2 0 526.63 529.43 14.24 o 26 2 0 127.76 85.38 5.02 o 1 3 0 1095.42 1089.52 42.79 o 2 3 0 586.98 417.99 102.29 o 3 3 0 2992.47 2944.22 70.78 o 4 3 0 3063.11 2817.83 67.26 o 5 3 0 45.66 37.24 4.17 o 6 3 0 906.41 842.07 30.66 o 7 3 0 207.34 192.89 11.02 o 8 3 0 1798.32 1963.97 92.53 o 9 3 0 1978.20 2043.21 62.41 o 10 3 0 580.41 632.89 25.72 o 11 3 0 49.72 52.32 7.23 o 12 3 0 0.62 6.43 6.03 o 13 3 0 7.46 10.39 2.78 o 14 3 0 2598.47 2646.21 50.37 o 15 3 0 588.71 584.66 14.53 o 16 3 0 22.70 18.37 3.02 o 17 3 0 537.61 537.73 14.64 o 18 3 0 433.01 391.89 9.54 o 19 3 0 926.67 926.45 24.07 o 20 3 0 54.21 62.01 5.79 o 21 3 0 8.09 17.04 3.48 o 22 3 0 50.42 67.10 5.68 o 23 3 0 48.38 59.55 4.96 o 24 3 0 45.36 41.68 3.86 o 25 3 0 395.99 379.47 12.20 o 0 4 0 678.10 665.62 45.35 o 1 4 0 11.93 51.06 12.48 o 2 4 0 417.29 408.11 33.28 o 3 4 0 1717.36 1810.29 133.75 o 4 4 0 109.69 75.66 9.59 o 5 4 0 104.84 89.63 6.04 o 6 4 0 480.77 548.54 14.91 o 7 4 0 5.69 7.45 4.01 o 8 4 0 737.31 793.87 25.67 o 9 4 0 584.96 645.84 25.51 o 10 4 0 31.29 43.85 7.17 o 11 4 0 7.75 13.63 3.82 o 12 4 0 27.70 27.38 3.42 o 13 4 0 16.03 23.10 3.84 o 14 4 0 2807.82 2898.76 49.70 o 15 4 0 10.39 6.71 3.32 o 16 4 0 403.01 398.33 11.92 o 17 4 0 25.49 20.96 4.31 o 18 4 0 0.08 2.57 3.96 o 19 4 0 80.49 96.26 4.85 o 20 4 0 80.09 77.23 4.89 o 21 4 0 128.30 130.45 5.66 o 22 4 0 7.81 9.06 3.86 o 23 4 0 126.54 134.91 8.13 o 24 4 0 40.73 41.07 3.49 o 25 4 0 97.22 68.41 5.56 o 1 5 0 326.00 338.28 33.21 o 2 5 0 1.21 2.06 7.16 o 3 5 0 506.30 519.23 28.20 o 4 5 0 1238.90 1272.57 88.16 o 5 5 0 3738.11 3742.07 128.50 o 6 5 0 5178.78 5664.64 199.00 o 7 5 0 335.97 339.09 25.09 o 8 5 0 3.88 -3.01 4.42 o 9 5 0 1584.34 1673.12 46.01 o 10 5 0 477.11 448.17 13.58 o 11 5 0 2.65 1.79 3.33 o 12 5 0 35.64 31.85 4.56 o 13 5 0 434.48 460.96 14.94 o 14 5 0 382.83 411.63 12.70 o 15 5 0 26.38 42.96 6.28 o 16 5 0 2.37 7.10 3.52 o 17 5 0 1252.67 1268.67 33.47 o 18 5 0 243.41 229.71 9.53 o 19 5 0 70.99 63.81 5.24 o 20 5 0 1168.21 1233.00 31.51 o 21 5 0 4.79 6.75 3.16 o 22 5 0 30.99 32.49 3.14 o 23 5 0 49.56 50.72 3.72 o 24 5 0 5.55 7.49 2.69 o 0 6 0 1531.73 1635.54 96.38 o 1 6 0 3025.21 3123.02 163.89 o 2 6 0 3273.43 3236.54 94.71 o 3 6 0 1286.65 1190.23 26.65 o 4 6 0 22.36 40.29 5.00 o 5 6 0 118.83 114.20 6.67 o 6 6 0 564.14 522.85 16.17 o 7 6 0 29.60 38.81 4.96 o 8 6 0 271.97 272.13 12.48 o 9 6 0 703.08 678.94 27.42 o 10 6 0 1545.75 1489.67 37.51 o 11 6 0 1221.89 1241.43 50.75 o 12 6 0 1098.89 1120.72 44.06 o 13 6 0 1148.85 1146.75 39.12 o 14 6 0 1081.23 1130.05 30.46 o 15 6 0 642.34 709.07 24.41 o 16 6 0 332.58 388.26 15.65 o 17 6 0 310.79 361.64 14.57 o 18 6 0 1.24 5.22 4.40 o 19 6 0 131.83 161.27 7.03 o 20 6 0 9.94 12.36 2.86 o 21 6 0 347.08 353.33 13.19 o 22 6 0 314.72 292.94 10.62 o 1 7 0 132.43 135.53 5.58 o 2 7 0 695.72 686.87 15.02 o 3 7 0 1914.35 1916.35 35.78 o 4 7 0 2213.18 2239.38 44.43 o 5 7 0 3562.70 3523.25 80.06 o 6 7 0 2472.36 2500.31 59.05 o 7 7 0 863.66 881.35 22.30 o 8 7 0 1037.98 988.82 22.28 o 9 7 0 1228.06 1229.88 29.93 o 10 7 0 551.71 586.39 16.63 o 11 7 0 3.42 4.26 3.60 o 12 7 0 93.35 88.60 5.22 o 13 7 0 174.73 169.88 6.74 o 14 7 0 238.77 238.07 8.75 o 15 7 0 396.20 477.87 14.05 o 16 7 0 733.37 787.88 19.59 o 17 7 0 1461.44 1632.99 38.96 o 18 7 0 1264.09 1426.30 33.49 o 19 7 0 400.26 416.10 17.17 o 20 7 0 266.73 258.28 8.93 o 21 7 0 209.02 145.60 12.29 o 0 8 0 2837.57 2922.38 67.67 o 1 8 0 2351.87 2368.71 41.28 o 2 8 0 1516.48 1596.09 33.03 o 3 8 0 2329.79 2456.74 47.63 o 4 8 0 732.14 771.95 18.47 o 5 8 0 288.96 329.81 11.37 o 6 8 0 962.84 981.73 25.55 o 7 8 0 251.72 279.10 10.11 o 8 8 0 2050.46 2188.05 45.10 o 9 8 0 1880.20 2080.38 52.10 o 10 8 0 1161.21 1225.00 32.72 o 11 8 0 819.15 898.30 25.12 o 12 8 0 1569.74 1751.48 39.26 o 13 8 0 2024.00 2224.01 54.43 o 14 8 0 1604.55 1685.58 72.45 o 15 8 0 430.54 455.16 16.13 o 16 8 0 292.27 342.35 12.22 o 17 8 0 83.13 107.45 4.90 o 18 8 0 14.35 18.46 2.94 o 19 8 0 27.57 18.70 2.25 o 1 9 0 279.90 325.18 15.00 o 2 9 0 658.32 736.27 25.14 o 3 9 0 95.46 100.27 7.27 o 4 9 0 494.15 559.56 19.62 o 5 9 0 324.53 355.32 12.68 o 6 9 0 583.28 630.58 28.11 o 7 9 0 1254.48 1405.55 51.71 o 8 9 0 24.05 30.16 4.95 o 9 9 0 86.48 95.78 7.17 o 10 9 0 508.88 548.98 14.63 o 11 9 0 114.33 122.39 6.79 o 12 9 0 80.14 96.98 5.47 o 13 9 0 479.72 527.17 14.80 o 14 9 0 308.16 326.06 14.36 o 15 9 0 496.90 509.50 19.48 o 16 9 0 229.75 191.23 10.47 o 0 10 0 229.38 264.98 14.20 o 1 10 0 445.92 534.76 16.09 o 2 10 0 562.83 635.07 17.45 o 3 10 0 305.77 343.98 11.63 o 4 10 0 260.17 300.98 10.43 o 5 10 0 5.05 5.95 3.52 o 6 10 0 193.94 194.12 12.54 o 7 10 0 8.00 11.67 3.96 o 8 10 0 6.80 2.57 3.36 o 9 10 0 429.63 443.13 20.53 o 10 10 0 308.46 334.68 14.88 o 11 10 0 71.82 66.01 4.16 o 12 10 0 150.76 141.42 6.81 o 13 10 0 258.40 189.67 10.77 o 1 11 0 0.83 2.75 2.10 o 2 11 0 15.29 17.39 2.30 o 3 11 0 35.40 33.60 2.96 o 4 11 0 20.10 25.18 3.04 o 5 11 0 48.52 46.08 3.50 o 6 11 0 75.07 55.20 3.94 o 7 11 0 0.88 4.04 2.20 o -26 1 1 152.64 143.20 5.94 o -25 1 1 47.08 52.18 3.52 o -24 1 1 38.17 35.01 3.69 o -23 1 1 19.90 22.33 3.98 o -22 1 1 7.64 13.31 3.52 o -21 1 1 289.85 283.98 10.54 o -20 1 1 892.48 927.90 21.84 o -19 1 1 599.21 636.36 13.38 o -18 1 1 407.72 453.00 10.27 o -17 1 1 184.15 183.71 6.99 o -16 1 1 2.60 6.18 2.54 o -15 1 1 31.30 23.72 3.07 o -14 1 1 797.98 885.93 41.75 o -13 1 1 17.19 14.79 7.75 o -12 1 1 60.84 107.18 12.02 o -11 1 1 4455.73 4848.60 138.90 o -10 1 1 4184.62 4555.73 129.79 o -9 1 1 796.30 983.23 51.98 o -8 1 1 17.62 19.93 6.19 o -7 1 1 580.85 667.06 31.98 o -6 1 1 1716.72 1711.15 50.52 o -5 1 1 392.24 350.02 13.98 o -4 1 1 6937.89 7289.50 194.31 o -3 1 1 6907.64 6747.37 179.21 o -2 1 1 804.79 757.95 18.96 o -1 1 1 3892.38 3814.30 66.28 o 0 1 1 3080.85 2865.82 59.87 o 1 1 1 10030.58 9453.80 250.08 o 2 1 1 584.16 601.07 18.83 o 3 1 1 20426.06 20810.34 671.20 o 4 1 1 12989.17 13600.26 441.95 o 5 1 1 2401.61 2446.39 120.53 o 6 1 1 0.71 -2.44 9.17 o 7 1 1 439.63 467.87 33.32 o 8 1 1 912.13 1057.51 62.52 o 9 1 1 16.81 13.09 11.75 o 10 1 1 28.18 10.98 9.02 o 11 1 1 1894.55 1960.62 78.61 o 12 1 1 2.12 8.23 8.91 o 13 1 1 7.00 4.65 9.33 o 14 1 1 287.62 297.90 10.76 o 15 1 1 968.20 1025.42 27.18 o 16 1 1 1424.94 1574.55 40.17 o 17 1 1 194.72 206.44 7.55 o 18 1 1 56.75 52.32 4.43 o 19 1 1 1.19 -0.03 3.47 o 20 1 1 8.44 16.59 3.71 o 21 1 1 52.54 55.01 5.24 o 22 1 1 54.93 47.16 4.64 o 23 1 1 503.81 506.71 18.27 o 24 1 1 250.17 226.66 11.45 o 25 1 1 98.68 113.65 5.65 o 26 1 1 149.28 121.69 4.84 o -26 2 1 126.40 111.19 6.02 o -25 2 1 303.65 295.38 8.14 o -24 2 1 177.25 168.00 6.46 o -23 2 1 117.39 124.80 5.32 o -22 2 1 105.01 110.95 7.41 o -21 2 1 464.87 478.71 10.59 o -20 2 1 266.09 289.08 7.79 o -19 2 1 520.91 545.38 12.23 o -18 2 1 1859.29 1832.96 29.79 o -17 2 1 946.03 948.85 17.10 o -16 2 1 1374.61 1333.22 22.31 o -15 2 1 1897.29 1912.69 33.98 o -14 2 1 1076.22 1146.75 25.62 o -13 2 1 2098.57 2137.49 103.18 o -12 2 1 770.69 852.47 26.61 o -11 2 1 326.24 414.63 16.26 o -10 2 1 614.26 714.58 24.46 o -9 2 1 2448.76 2594.30 66.81 o -8 2 1 6405.53 7169.73 169.51 o -7 2 1 3357.40 3362.45 82.20 o -6 2 1 367.03 348.47 12.82 o -5 2 1 6915.39 6582.87 152.89 o -4 2 1 27832.60 26277.12 599.01 o -3 2 1 907.45 872.14 32.92 o -2 2 1 840.52 810.81 44.19 o -1 2 1 12713.13 11589.92 224.45 o 0 2 1 2483.50 2241.46 42.62 o 1 2 1 202.97 191.77 11.88 o 2 2 1 8536.13 7955.69 273.65 o 3 2 1 7575.81 7295.55 237.25 o 4 2 1 2782.28 2761.13 96.04 o 5 2 1 3996.82 4098.59 140.11 o 6 2 1 7399.59 7326.00 199.28 o 7 2 1 4886.81 5144.75 143.84 o 8 2 1 4786.56 5045.21 173.97 o 9 2 1 7765.66 8230.99 277.56 o 10 2 1 4513.89 4980.09 174.92 o 11 2 1 227.12 189.09 18.23 o 12 2 1 27.24 37.50 8.85 o 13 2 1 80.42 66.00 6.21 o 14 2 1 1.93 4.27 2.71 o 15 2 1 507.68 547.60 12.38 o 16 2 1 1766.12 1841.93 43.65 o 17 2 1 1513.13 1572.93 29.51 o 18 2 1 752.71 788.04 17.21 o 19 2 1 718.02 730.61 15.33 o 20 2 1 985.80 1045.10 22.80 o 21 2 1 973.11 1074.83 25.21 o 22 2 1 513.31 555.51 18.77 o 23 2 1 604.48 627.26 18.28 o 24 2 1 188.55 206.97 7.33 o 25 2 1 12.12 11.73 2.31 o 26 2 1 135.54 110.82 7.38 o -25 3 1 635.15 624.45 22.64 o -24 3 1 758.42 778.42 20.05 o -23 3 1 1129.90 1184.64 33.28 o -22 3 1 1274.50 1357.90 26.09 o -21 3 1 2118.07 2320.32 50.76 o -20 3 1 1590.87 1665.54 33.78 o -19 3 1 1537.68 1532.35 28.27 o -18 3 1 860.53 876.30 16.48 o -17 3 1 359.12 350.75 8.10 o -16 3 1 32.24 32.30 4.10 o -15 3 1 103.85 89.48 5.04 o -14 3 1 1674.50 1674.11 32.58 o -13 3 1 846.20 800.72 18.32 o -12 3 1 2668.26 2546.45 69.44 o -11 3 1 4869.61 4939.45 177.81 o -10 3 1 7980.42 7518.87 179.92 o -9 3 1 2426.24 2177.32 57.96 o -8 3 1 3831.69 3387.98 84.53 o -7 3 1 9632.82 10096.17 236.01 o -6 3 1 2059.98 2104.32 53.63 o -5 3 1 729.62 728.68 38.24 o -4 3 1 336.17 338.48 17.82 o -3 3 1 1993.35 1900.20 65.90 o -2 3 1 2505.10 1958.41 65.05 o -1 3 1 4031.50 3827.70 106.46 o 0 3 1 8798.93 8437.68 278.55 o 1 3 1 7203.09 6589.81 135.52 o 2 3 1 4367.93 3841.60 89.59 o 3 3 1 5078.30 4481.47 105.01 o 4 3 1 2667.92 2586.77 63.75 o 5 3 1 4017.62 3920.22 104.57 o 6 3 1 1476.15 1502.29 59.54 o 7 3 1 69.83 58.24 10.48 o 8 3 1 14.84 28.97 9.82 o 9 3 1 507.38 458.41 28.09 o 10 3 1 293.47 246.07 28.62 o 11 3 1 2809.04 2676.50 146.57 o 12 3 1 4708.28 4760.00 131.20 o 13 3 1 3218.35 3253.21 56.57 o 14 3 1 3841.22 3799.28 59.65 o 15 3 1 1427.99 1480.92 29.77 o 16 3 1 922.45 908.97 20.47 o 17 3 1 791.38 821.83 17.84 o 18 3 1 541.05 543.12 12.25 o 19 3 1 231.50 248.59 8.09 o 20 3 1 836.87 880.07 21.48 o 21 3 1 988.93 1027.18 24.17 o 22 3 1 839.96 900.08 21.11 o 23 3 1 626.94 685.76 21.18 o 24 3 1 59.33 57.79 3.91 o 25 3 1 207.67 202.15 10.41 o -25 4 1 295.53 243.28 13.89 o -24 4 1 214.58 211.92 9.92 o -23 4 1 9.56 8.04 3.66 o -22 4 1 7.59 11.59 3.94 o -21 4 1 141.11 133.94 8.59 o -20 4 1 1489.70 1463.78 31.34 o -19 4 1 528.54 572.99 11.97 o -18 4 1 58.36 83.13 4.13 o -17 4 1 2213.28 2263.88 38.60 o -16 4 1 3171.59 3216.60 64.95 o -15 4 1 3318.56 3272.99 67.29 o -14 4 1 3061.40 3044.22 64.72 o -13 4 1 335.55 312.23 13.14 o -12 4 1 22.43 11.85 4.66 o -11 4 1 98.79 106.20 17.97 o -10 4 1 988.21 1025.00 49.30 o -9 4 1 9.23 12.99 10.84 o -8 4 1 2246.88 2414.02 92.29 o -7 4 1 7761.11 7785.72 371.05 o -6 4 1 12924.07 11957.77 395.18 o -5 4 1 3759.55 3489.86 266.63 o -4 4 1 5933.10 5565.34 281.87 o -3 4 1 7450.46 7327.06 460.38 o -2 4 1 8355.17 8188.57 273.26 o -1 4 1 11109.60 10929.03 295.40 o 0 4 1 1101.85 1034.19 35.96 o 1 4 1 27.12 33.68 11.60 o 2 4 1 2.33 13.68 9.75 o 3 4 1 1960.85 1971.59 73.93 o 4 4 1 4603.64 4420.78 151.54 o 5 4 1 2577.04 2452.32 56.06 o 6 4 1 9386.63 9177.57 191.93 o 7 4 1 4450.91 4124.11 90.40 o 8 4 1 4004.74 3889.99 79.38 o 9 4 1 7163.16 7249.89 149.17 o 10 4 1 3496.52 3552.51 74.94 o 11 4 1 1956.55 1910.55 37.59 o 12 4 1 1092.34 1110.09 23.45 o 13 4 1 719.95 719.60 17.51 o 14 4 1 966.67 958.67 19.98 o 15 4 1 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