#------------------------------------------------------------------------------ #$Date: 2021-08-11 05:16:21 +0300 (Wed, 11 Aug 2021) $ #$Revision: 268024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243898.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_2243898 _cell_angle_alpha 90.000 _cell_angle_beta 111.571 _cell_angle_gamma 90.000 _cell_length_a 9.6620 _cell_length_b 27.0098 _cell_length_c 7.4782 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7687 _cod_data_source_file yz2010Isup2.hkl _cod_data_source_block I _shelx_title ' T262 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.58 _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 1604.18 1519.95 45.85 o 2 0 0 403.42 445.58 18.01 o 3 0 0 562.65 571.13 28.46 o 4 0 0 3838.47 3696.41 104.20 o 5 0 0 1378.61 1465.59 53.74 o 6 0 0 2260.96 2238.11 73.60 o 7 0 0 5834.17 5544.91 131.05 o 8 0 0 958.65 1014.06 70.48 o 9 0 0 164.61 135.00 39.70 o 10 0 0 207.05 180.98 44.61 o 11 0 0 396.87 471.41 60.61 o 1 1 0 199.60 196.13 7.34 o 2 1 0 199.64 204.72 11.05 o 3 1 0 3663.53 3344.92 44.78 o 4 1 0 146.50 169.96 16.77 o 5 1 0 891.63 781.59 30.60 o 6 1 0 738.40 755.62 33.75 o 7 1 0 104.99 415.22 59.46 o 8 1 0 15.41 45.05 36.03 o 9 1 0 44.09 75.03 25.05 o 10 1 0 98.74 99.45 29.17 o 11 1 0 202.27 321.90 38.77 o 1 2 0 229.78 220.34 7.50 o 2 2 0 1341.91 1268.35 21.13 o 3 2 0 3123.45 2859.82 38.03 o 4 2 0 10335.28 9820.36 118.71 o 5 2 0 35.84 4.33 16.56 o 6 2 0 10.69 -8.49 16.33 o 7 2 0 18.12 13.84 20.38 o 8 2 0 5.64 -19.39 20.41 o 9 2 0 266.19 234.81 31.11 o 10 2 0 217.56 162.34 33.23 o 11 2 0 408.35 486.07 49.78 o 1 3 0 3286.22 3063.26 27.84 o 2 3 0 49.61 70.91 9.10 o 3 3 0 701.70 653.01 19.39 o 4 3 0 1386.16 1430.13 33.47 o 5 3 0 134.70 126.30 16.98 o 6 3 0 88.89 81.43 19.21 o 7 3 0 309.70 349.37 29.52 o 8 3 0 25.75 39.93 22.27 o 9 3 0 23.50 -2.69 24.94 o 10 3 0 46.36 37.29 31.71 o 11 3 0 66.46 94.45 30.98 o 0 4 0 13889.92 12889.11 145.29 o 1 4 0 8832.78 8187.86 68.44 o 2 4 0 45.47 56.18 8.63 o 3 4 0 1856.59 1790.04 32.46 o 4 4 0 656.35 595.05 27.61 o 5 4 0 300.82 335.24 22.10 o 6 4 0 890.35 813.25 35.89 o 7 4 0 0.41 25.08 20.90 o 8 4 0 57.64 78.02 23.38 o 9 4 0 94.64 40.34 27.11 o 10 4 0 8.98 17.21 24.63 o 11 4 0 1019.68 1073.92 60.28 o 1 5 0 744.21 680.78 14.98 o 2 5 0 1430.93 1320.49 23.83 o 3 5 0 264.62 290.59 14.74 o 4 5 0 17.42 26.74 12.68 o 5 5 0 3.14 6.71 13.56 o 6 5 0 47.09 17.56 17.80 o 7 5 0 180.33 268.44 61.04 o 8 5 0 1323.71 1351.91 54.66 o 9 5 0 82.45 93.58 27.01 o 10 5 0 29.15 2.76 33.80 o 11 5 0 191.98 223.85 40.39 o 0 6 0 8220.54 7528.05 147.17 o 1 6 0 12.98 37.81 8.41 o 2 6 0 11.37 -3.59 7.91 o 3 6 0 40.80 18.02 10.20 o 4 6 0 7.76 1.09 13.04 o 5 6 0 134.33 119.76 17.26 o 6 6 0 1006.13 970.50 37.16 o 7 6 0 5645.87 5199.19 89.69 o 8 6 0 1983.26 1942.53 58.29 o 9 6 0 374.77 388.63 34.36 o 10 6 0 4.78 -0.44 24.49 o 11 6 0 131.36 65.53 33.53 o 1 7 0 16.12 40.98 11.95 o 2 7 0 283.87 236.60 13.50 o 3 7 0 1101.45 971.78 31.92 o 4 7 0 349.02 341.95 23.43 o 5 7 0 2028.37 1828.17 48.85 o 6 7 0 321.75 331.43 29.54 o 7 7 0 3.76 34.86 23.44 o 8 7 0 435.23 555.72 45.65 o 9 7 0 239.83 215.66 33.17 o 10 7 0 235.81 252.59 37.50 o 11 7 0 120.93 95.41 31.33 o 0 8 0 147.98 149.68 21.27 o 1 8 0 408.30 376.61 25.31 o 2 8 0 2378.67 2295.63 44.33 o 3 8 0 5087.63 4969.90 65.85 o 4 8 0 6181.95 6135.59 100.89 o 5 8 0 1278.50 1270.37 45.89 o 6 8 0 459.36 477.42 33.19 o 7 8 0 475.39 442.35 35.40 o 8 8 0 45.28 41.23 23.86 o 9 8 0 30.60 23.48 27.41 o 10 8 0 8.19 74.75 28.56 o 11 8 0 830.08 737.67 78.91 o 1 9 0 2994.90 2872.06 54.19 o 2 9 0 2339.04 2127.95 39.34 o 3 9 0 1467.67 1465.92 36.65 o 4 9 0 296.58 311.90 28.41 o 5 9 0 77.09 70.24 20.41 o 6 9 0 62.23 89.64 23.87 o 7 9 0 143.52 106.32 27.01 o 8 9 0 164.89 131.28 27.24 o 9 9 0 969.01 928.51 57.51 o 10 9 0 220.16 240.83 44.05 o 11 9 0 62.81 83.36 38.48 o 0 10 0 327.52 276.12 25.12 o 1 10 0 0.19 -8.88 12.71 o 2 10 0 1723.79 1731.16 49.54 o 3 10 0 14.60 9.44 12.23 o 4 10 0 460.94 447.47 27.50 o 5 10 0 24.90 39.21 22.48 o 6 10 0 47.99 60.96 23.08 o 7 10 0 390.10 342.66 35.32 o 8 10 0 94.56 124.30 28.23 o 9 10 0 39.50 34.69 27.82 o 10 10 0 69.33 40.17 29.66 o 11 10 0 163.36 156.82 39.18 o 1 11 0 1678.65 1575.35 38.66 o 2 11 0 97.11 56.73 13.66 o 3 11 0 16.51 19.88 12.86 o 4 11 0 1.44 9.22 16.45 o 5 11 0 11.45 14.89 20.82 o 6 11 0 350.11 313.86 36.67 o 7 11 0 9.19 4.72 26.75 o 8 11 0 164.88 182.63 30.45 o 9 11 0 187.83 179.05 31.52 o 10 11 0 29.64 7.03 27.03 o 11 11 0 90.62 76.40 42.13 o 0 12 0 6515.63 6006.65 116.36 o 1 12 0 797.04 794.30 31.47 o 2 12 0 4370.58 4577.98 69.34 o 3 12 0 245.14 263.58 20.47 o 4 12 0 73.78 54.89 18.52 o 5 12 0 92.62 111.90 28.55 o 6 12 0 482.91 444.43 34.61 o 7 12 0 338.00 375.36 39.94 o 8 12 0 289.71 327.23 40.29 o 9 12 0 0.49 4.38 31.64 o 10 12 0 88.27 102.16 37.72 o 1 13 0 25.37 40.16 15.84 o 2 13 0 1172.26 1199.53 35.38 o 3 13 0 4421.35 4265.81 70.08 o 4 13 0 984.28 965.18 40.48 o 5 13 0 3897.96 3941.94 80.32 o 6 13 0 27.41 -15.05 28.66 o 7 13 0 9.94 18.54 23.32 o 8 13 0 101.92 64.37 26.88 o 9 13 0 136.57 130.50 30.72 o 10 13 0 209.18 196.92 39.29 o 0 14 0 16.72 0.56 20.24 o 1 14 0 60.19 78.80 17.86 o 2 14 0 484.81 418.84 25.80 o 3 14 0 511.53 537.15 35.61 o 4 14 0 1011.15 1071.76 54.58 o 5 14 0 84.82 90.27 27.18 o 6 14 0 1364.15 1405.38 55.50 o 7 14 0 126.80 143.00 28.12 o 8 14 0 72.68 80.91 27.30 o 9 14 0 434.25 422.24 48.40 o 10 14 0 97.17 72.15 40.44 o 1 15 0 5003.53 4974.39 83.51 o 2 15 0 949.90 1023.74 35.59 o 3 15 0 726.46 726.71 32.70 o 4 15 0 46.84 39.86 18.03 o 5 15 0 358.98 333.73 31.98 o 6 15 0 2088.80 2161.15 65.37 o 7 15 0 313.27 304.48 47.61 o 8 15 0 171.58 152.97 33.98 o 9 15 0 738.95 719.75 51.38 o 10 15 0 3.19 13.28 35.87 o 0 16 0 10.77 -15.27 22.64 o 1 16 0 80.22 62.80 20.38 o 2 16 0 1.18 0.82 18.29 o 3 16 0 343.93 344.67 26.12 o 4 16 0 24.69 31.14 23.43 o 5 16 0 240.47 192.39 29.53 o 6 16 0 570.54 495.04 41.23 o 7 16 0 33.12 4.09 27.62 o 8 16 0 512.98 484.35 41.84 o 9 16 0 112.08 150.51 34.67 o 10 16 0 0.05 -34.54 34.54 o 1 17 0 378.86 326.90 28.00 o 2 17 0 100.13 110.27 21.22 o 3 17 0 765.30 728.49 35.71 o 4 17 0 253.57 217.08 24.88 o 5 17 0 715.76 877.08 59.58 o 6 17 0 829.78 793.70 46.71 o 7 17 0 261.79 244.36 32.91 o 8 17 0 21.29 -3.91 27.04 o 9 17 0 7.92 65.27 36.02 o 10 17 0 28.17 40.24 35.15 o 0 18 0 11.47 29.28 33.42 o 1 18 0 20.31 33.85 21.29 o 2 18 0 3.78 8.50 19.55 o 3 18 0 0.02 4.93 19.77 o 4 18 0 309.91 309.03 28.69 o 5 18 0 67.95 61.53 27.95 o 6 18 0 232.16 194.53 31.26 o 7 18 0 38.10 -1.32 27.40 o 8 18 0 14.63 10.15 27.63 o 9 18 0 293.83 173.00 38.25 o 10 18 0 103.05 129.98 42.46 o 1 19 0 80.64 76.83 24.95 o 2 19 0 2099.09 2280.28 58.20 o 3 19 0 90.23 81.61 23.93 o 4 19 0 32.55 36.36 22.51 o 5 19 0 1267.14 1256.31 63.69 o 6 19 0 199.02 182.91 31.82 o 7 19 0 1.16 -24.47 24.47 o 8 19 0 62.41 69.33 34.00 o 9 19 0 74.15 58.61 34.68 o 0 20 0 3473.79 3666.73 105.07 o 1 20 0 38.28 44.45 27.38 o 2 20 0 749.11 643.41 40.12 o 3 20 0 423.00 408.93 33.91 o 4 20 0 0.27 -13.30 22.15 o 5 20 0 780.82 736.19 45.60 o 6 20 0 77.94 111.05 29.73 o 7 20 0 79.08 54.56 28.34 o 8 20 0 708.03 807.27 61.27 o 9 20 0 453.89 463.87 49.84 o 1 21 0 1750.04 1864.93 67.34 o 2 21 0 2872.98 3054.59 103.09 o 3 21 0 1994.18 2124.15 61.08 o 4 21 0 517.43 571.22 37.22 o 5 21 0 151.31 112.92 30.19 o 6 21 0 1205.79 1376.89 86.84 o 7 21 0 591.11 583.32 57.98 o 8 21 0 422.58 427.85 45.64 o 9 21 0 307.93 399.61 45.14 o 0 22 0 397.36 368.60 50.07 o 1 22 0 736.02 754.31 61.55 o 2 22 0 4.79 33.22 26.39 o 3 22 0 311.06 276.96 30.88 o 4 22 0 655.42 724.52 42.09 o 5 22 0 14.53 3.38 44.01 o 6 22 0 22.32 -2.45 28.82 o 7 22 0 44.70 23.07 29.13 o 8 22 0 7.86 -37.92 37.92 o 9 22 0 37.72 -36.75 36.75 o 1 23 0 688.57 738.28 46.11 o 2 23 0 370.70 375.53 34.81 o 3 23 0 1841.03 1854.57 60.30 o 4 23 0 800.29 821.14 43.92 o 5 23 0 459.13 455.09 51.54 o 6 23 0 45.47 -1.63 27.83 o 7 23 0 0.54 -31.18 38.75 o 8 23 0 96.13 162.85 36.88 o 0 24 0 33.42 -12.56 34.55 o 1 24 0 24.34 15.71 29.39 o 2 24 0 551.92 578.42 39.53 o 3 24 0 597.54 580.75 39.98 o 4 24 0 86.60 58.41 25.48 o 5 24 0 81.20 41.94 30.51 o 6 24 0 46.80 67.25 34.35 o 7 24 0 269.77 271.98 46.74 o 8 24 0 56.30 40.30 34.73 o 1 25 0 46.20 31.02 27.84 o 2 25 0 243.84 295.02 43.04 o 3 25 0 1845.96 2087.87 77.74 o 4 25 0 144.17 113.55 36.22 o 5 25 0 202.75 208.16 36.50 o 6 25 0 50.59 74.13 44.67 o 7 25 0 9.78 -14.79 44.66 o 8 25 0 0.00 -37.55 37.55 o 0 26 0 836.82 868.99 68.24 o 1 26 0 24.71 9.57 26.71 o 2 26 0 10.72 71.34 27.85 o 3 26 0 8.01 -25.27 25.27 o 4 26 0 55.45 44.24 36.50 o 5 26 0 11.74 33.13 28.25 o 6 26 0 174.21 132.91 36.66 o 7 26 0 749.55 767.67 59.85 o 1 27 0 693.02 785.26 46.50 o 2 27 0 140.28 118.87 34.15 o 3 27 0 225.82 289.18 38.30 o 4 27 0 209.06 143.45 32.40 o 5 27 0 0.54 -34.05 34.05 o 6 27 0 353.30 325.62 45.01 o 7 27 0 1.60 53.16 37.59 o 0 28 0 597.64 772.51 81.56 o 1 28 0 67.02 86.25 30.23 o 2 28 0 0.40 -5.12 31.57 o 3 28 0 487.34 526.20 41.83 o 4 28 0 678.20 748.57 48.36 o 5 28 0 13.73 3.56 31.38 o 6 28 0 14.74 -16.59 38.09 o 7 28 0 142.56 149.00 43.79 o 1 29 0 189.89 199.90 35.73 o 2 29 0 92.33 84.55 32.40 o 3 29 0 303.34 356.59 37.99 o 4 29 0 23.21 -26.75 29.25 o 5 29 0 118.05 147.18 44.34 o 6 29 0 19.63 22.13 49.38 o 0 30 0 1045.12 1320.64 104.77 o 1 30 0 53.19 79.34 31.19 o 2 30 0 72.21 81.31 34.02 o 3 30 0 96.06 82.24 32.15 o 4 30 0 321.95 362.69 41.76 o 5 30 0 38.74 43.98 37.40 o 6 30 0 16.36 -24.31 42.65 o 1 31 0 34.52 6.25 39.48 o 2 31 0 11.57 30.82 34.23 o 3 31 0 2.33 -3.72 31.02 o 4 31 0 201.07 243.40 50.34 o 5 31 0 22.28 115.95 36.43 o 0 32 0 780.97 1050.54 83.53 o 1 32 0 3.19 -20.14 38.68 o 2 32 0 346.18 365.76 55.02 o 3 32 0 19.86 19.76 37.45 o 4 32 0 65.89 64.69 33.66 o 1 33 0 159.94 161.26 49.23 o 2 33 0 4.94 -5.85 32.81 o 3 33 0 190.99 239.77 42.59 o 0 34 0 12.29 25.82 56.92 o 1 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3230.73 81.86 o -3 2 1 100.36 87.45 10.95 o -2 2 1 1613.21 1539.82 28.35 o -1 2 1 39.22 47.91 4.14 o 0 2 1 5650.48 5622.92 49.59 o 1 2 1 7334.92 7115.62 77.79 o 2 2 1 5899.56 5452.16 75.44 o 3 2 1 482.31 452.51 20.95 o 4 2 1 272.76 319.78 20.38 o 5 2 1 208.81 183.75 21.95 o 6 2 1 119.62 120.35 22.36 o 7 2 1 31.46 48.35 22.83 o 8 2 1 295.36 321.69 31.47 o 9 2 1 13.86 53.72 24.97 o 10 2 1 11.57 18.27 27.68 o 11 2 1 232.83 322.34 41.26 o -12 3 1 103.21 118.12 35.79 o -11 3 1 74.90 89.15 32.87 o -10 3 1 1257.96 1312.50 58.91 o -9 3 1 550.80 553.59 61.08 o -8 3 1 99.05 161.02 25.80 o -7 3 1 3.92 55.16 19.56 o -6 3 1 1095.24 1137.71 36.66 o -5 3 1 14.80 12.95 12.52 o -4 3 1 863.43 845.57 24.22 o -3 3 1 18266.47 17913.29 226.83 o -2 3 1 31.22 25.83 11.09 o -1 3 1 772.00 759.47 11.42 o 0 3 1 2860.46 2776.54 29.60 o 1 3 1 1532.50 1641.48 27.80 o 2 3 1 287.11 347.86 18.67 o 3 3 1 448.42 493.12 21.66 o 4 3 1 2631.56 2464.77 46.26 o 5 3 1 1717.77 1558.71 59.15 o 6 3 1 431.12 487.99 45.93 o 7 3 1 319.00 360.35 38.79 o 8 3 1 10.26 30.89 22.41 o 9 3 1 29.01 20.42 23.75 o 10 3 1 28.66 -22.00 34.06 o 11 3 1 45.71 81.71 35.13 o -12 4 1 171.55 180.34 43.82 o -11 4 1 0.16 -13.17 26.72 o -10 4 1 0.22 78.26 23.94 o -9 4 1 1361.71 1394.85 51.77 o -8 4 1 888.28 941.43 45.11 o -7 4 1 1269.41 1281.82 66.05 o -6 4 1 315.28 332.66 23.41 o -5 4 1 4370.09 4319.31 82.62 o -4 4 1 3699.46 3556.15 49.93 o -3 4 1 888.54 890.17 28.05 o -2 4 1 10180.72 9619.38 109.57 o -1 4 1 2473.93 2395.37 27.85 o 0 4 1 1488.95 1471.69 27.26 o 1 4 1 11774.30 11918.21 117.74 o 2 4 1 20582.60 20337.20 220.90 o 3 4 1 2571.73 2679.42 44.76 o 4 4 1 4245.51 4217.22 63.82 o 5 4 1 246.12 228.08 22.60 o 6 4 1 16.52 29.95 22.74 o 7 4 1 988.05 1003.36 48.21 o 8 4 1 357.92 433.26 38.09 o 9 4 1 959.93 1153.25 58.86 o 10 4 1 142.08 203.83 36.49 o 11 4 1 105.28 71.52 41.64 o -11 5 1 78.39 40.62 26.86 o -10 5 1 0.88 12.87 23.59 o -9 5 1 140.60 175.25 30.74 o -8 5 1 25.08 96.92 23.03 o -7 5 1 5110.70 4839.19 87.98 o -6 5 1 1924.72 1890.50 45.64 o -5 5 1 1668.10 1714.67 43.68 o -4 5 1 212.57 312.18 15.59 o -3 5 1 2240.17 2282.96 43.37 o -2 5 1 4626.12 4529.96 70.55 o -1 5 1 1178.08 1192.22 22.02 o 0 5 1 2369.28 2310.61 41.17 o 1 5 1 46045.99 48127.32 464.22 o 2 5 1 6116.66 6145.81 79.56 o 3 5 1 821.40 937.81 27.56 o 4 5 1 9.43 30.41 14.33 o 5 5 1 343.38 399.31 28.75 o 6 5 1 103.64 129.04 25.48 o 7 5 1 568.12 638.38 41.88 o 8 5 1 1869.51 1850.54 64.68 o 9 5 1 199.63 244.39 35.13 o 10 5 1 2.07 -13.36 27.11 o 11 5 1 209.33 228.05 55.57 o -11 6 1 359.77 357.22 37.37 o -10 6 1 130.22 187.46 29.18 o -9 6 1 2.35 20.32 20.77 o -8 6 1 1221.24 1084.25 45.02 o -7 6 1 244.25 246.57 29.56 o -6 6 1 359.61 459.27 27.70 o -5 6 1 67.52 82.21 14.91 o -4 6 1 211.11 177.64 12.93 o -3 6 1 2169.48 2043.80 41.40 o -2 6 1 1678.10 1550.27 31.18 o -1 6 1 517.94 501.43 18.11 o 0 6 1 7247.82 6975.68 78.41 o 1 6 1 2147.51 2086.31 33.71 o 2 6 1 2391.65 2311.16 41.94 o 3 6 1 146.41 223.26 17.59 o 4 6 1 689.95 686.28 30.21 o 5 6 1 423.26 407.33 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