#------------------------------------------------------------------------------ #$Date: 2020-05-16 08:31:04 +0300 (Sat, 16 May 2020) $ #$Revision: 252094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243391.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_2243391 _cell_angle_alpha 90.000 _cell_angle_beta 99.211 _cell_angle_gamma 90.000 _cell_length_a 7.7343 _cell_length_b 46.8973 _cell_length_c 13.2580 _exptl_crystal_F_000 2580.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file tx2020Isup3.hkl _cod_data_source_block I _shelx_title ' 191119a1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 573.79 _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 0 918.57 868.85 29.32 o 3 0 0 52731.73 54157.22 815.22 o 4 0 0 749.12 597.71 34.52 o 5 0 0 1826.45 1921.40 66.91 o 6 0 0 2650.47 2654.39 93.52 o 7 0 0 2812.18 3162.24 125.09 o 8 0 0 14.79 55.54 22.94 o 9 0 0 7.84 5.22 75.17 o 2 1 0 239.56 178.40 13.52 o 3 1 0 457.20 462.49 38.35 o 4 1 0 3804.23 3718.63 70.96 o 5 1 0 9.50 18.40 9.91 o 6 1 0 68.80 163.15 22.52 o 7 1 0 4499.56 4527.08 93.84 o 8 1 0 1731.19 1688.99 63.48 o 9 1 0 337.50 317.28 45.69 o 1 2 0 14778.60 14075.23 214.77 o 2 2 0 18239.09 18928.04 223.24 o 3 2 0 12008.99 11643.21 147.25 o 4 2 0 1681.36 1755.04 42.75 o 5 2 0 6711.88 7295.70 111.87 o 6 2 0 1589.10 1628.64 47.29 o 7 2 0 88.84 135.94 19.81 o 8 2 0 25.45 35.16 16.66 o 9 2 0 51.83 47.50 28.46 o 1 3 0 8490.94 8048.59 127.79 o 2 3 0 5818.14 6803.96 118.93 o 3 3 0 19768.35 19946.67 261.63 o 4 3 0 358.20 408.98 21.45 o 5 3 0 76.39 62.66 11.43 o 6 3 0 600.80 535.27 31.43 o 7 3 0 1066.90 1027.32 47.22 o 8 3 0 9.40 10.81 16.70 o 9 3 0 1542.74 1365.30 81.15 o 1 4 0 21461.07 20175.80 320.71 o 2 4 0 21498.67 21829.98 238.73 o 3 4 0 16509.95 16957.32 210.11 o 4 4 0 356.29 479.81 22.88 o 5 4 0 11526.61 11305.36 153.37 o 6 4 0 223.21 186.67 19.09 o 7 4 0 0.14 33.83 12.83 o 8 4 0 905.58 983.40 53.61 o 9 4 0 124.68 221.26 40.08 o 1 5 0 10759.31 11693.14 127.87 o 2 5 0 33943.86 32404.97 365.04 o 3 5 0 34553.95 35023.01 608.36 o 4 5 0 4835.53 4524.78 73.52 o 5 5 0 4523.84 4642.08 80.63 o 6 5 0 1641.91 2011.47 52.56 o 7 5 0 10206.07 9425.97 148.42 o 8 5 0 1266.62 1323.26 56.09 o 9 5 0 1790.18 1792.81 105.21 o 0 6 0 3467.20 4272.84 189.85 o 1 6 0 4328.73 4727.70 96.05 o 2 6 0 7035.68 7167.05 88.78 o 3 6 0 576.12 589.29 24.62 o 4 6 0 103.04 93.34 12.62 o 5 6 0 3029.15 3157.25 63.14 o 6 6 0 3403.97 3376.31 71.20 o 7 6 0 490.63 560.38 33.86 o 8 6 0 513.29 497.43 41.76 o 9 6 0 114.87 108.54 34.61 o 1 7 0 1166.27 955.26 17.24 o 2 7 0 19715.29 19865.06 254.23 o 3 7 0 34.80 6.36 6.34 o 4 7 0 906.81 1010.47 31.56 o 5 7 0 156.52 194.37 17.65 o 6 7 0 376.91 349.39 25.10 o 7 7 0 718.78 879.39 40.10 o 8 7 0 78.47 52.36 19.65 o 9 7 0 22.22 55.12 39.57 o 0 8 0 2148.50 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2551.43 2304.19 80.46 o 0 12 0 17313.35 15974.14 244.65 o 1 12 0 22079.05 23056.22 265.57 o 2 12 0 3234.31 3287.59 48.98 o 3 12 0 1384.26 1567.48 33.81 o 4 12 0 128.18 133.86 13.79 o 5 12 0 135.94 181.97 20.85 o 6 12 0 13672.48 13527.11 185.36 o 7 12 0 271.92 254.53 23.71 o 8 12 0 98.32 140.65 40.30 o 1 13 0 21561.36 21750.53 334.06 o 2 13 0 14764.21 13638.11 167.71 o 3 13 0 21.16 54.34 9.38 o 4 13 0 15613.31 14433.32 205.68 o 5 13 0 76.79 90.17 12.82 o 6 13 0 918.45 1124.80 38.80 o 7 13 0 4257.42 4149.15 86.39 o 8 13 0 38.26 84.70 21.25 o 0 14 0 329238.34 294741.22 9585.06 o 1 14 0 10684.13 10667.09 122.50 o 2 14 0 721.98 500.27 15.42 o 3 14 0 4229.68 4198.78 64.34 o 4 14 0 622.68 656.18 26.87 o 5 14 0 5942.64 5736.04 114.65 o 6 14 0 903.17 964.96 39.08 o 7 14 0 307.13 349.53 27.36 o 8 14 0 695.28 665.50 51.63 o 1 15 0 130.38 52.80 5.81 o 2 15 0 315.64 340.33 14.34 o 3 15 0 2842.36 2687.69 47.92 o 4 15 0 347.66 382.42 26.31 o 5 15 0 152.12 165.57 16.75 o 6 15 0 1504.25 1518.72 48.20 o 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2191.90 62.15 o 7 19 0 2157.85 1937.51 55.85 o 8 19 0 12.91 35.63 17.70 o 0 20 0 2740.66 3138.57 66.54 o 1 20 0 16.55 11.90 4.58 o 2 20 0 10251.74 9967.62 133.39 o 3 20 0 5805.68 6149.83 87.57 o 4 20 0 1485.82 1676.23 44.41 o 5 20 0 0.17 -2.10 8.51 o 6 20 0 1601.34 1505.97 45.64 o 7 20 0 235.78 278.92 24.20 o 8 20 0 7.86 27.92 17.32 o 1 21 0 14865.06 15239.93 174.50 o 2 21 0 15354.60 15043.61 175.97 o 3 21 0 5184.26 4781.36 73.29 o 4 21 0 6184.97 6210.65 93.62 o 5 21 0 1437.77 1336.06 40.30 o 6 21 0 33.62 35.07 11.87 o 7 21 0 4.88 30.05 13.87 o 8 21 0 635.02 940.15 52.22 o 0 22 0 4707.47 4820.93 93.83 o 1 22 0 7659.18 8815.50 109.03 o 2 22 0 6.60 14.91 7.38 o 3 22 0 2962.61 2920.04 52.39 o 4 22 0 597.18 659.86 26.58 o 5 22 0 3179.20 3210.52 64.49 o 6 22 0 651.52 586.12 32.50 o 7 22 0 36.24 26.52 14.94 o 8 22 0 1620.38 1685.58 67.31 o 1 23 0 797.79 512.09 17.19 o 2 23 0 6893.44 6683.70 89.99 o 3 23 0 3.26 1.13 5.29 o 4 23 0 1599.68 1639.83 42.73 o 5 23 0 3031.82 3137.43 63.43 o 6 23 0 1313.50 1519.16 45.03 o 7 23 0 158.15 180.04 22.44 o 8 23 0 1230.61 1099.78 57.75 o 0 24 0 19.29 25.22 8.66 o 1 24 0 5238.37 5817.84 85.60 o 2 24 0 2.87 12.59 6.48 o 3 24 0 540.92 595.30 21.68 o 4 24 0 1760.98 1677.07 39.81 o 5 24 0 38.87 60.69 15.99 o 6 24 0 907.08 908.73 37.29 o 7 24 0 175.11 202.27 22.04 o 8 24 0 425.73 489.23 57.44 o 1 25 0 5268.22 4979.48 70.85 o 2 25 0 103.11 96.71 9.89 o 3 25 0 90.92 138.61 12.27 o 4 25 0 993.98 1016.16 30.33 o 5 25 0 456.99 463.33 29.63 o 6 25 0 487.38 472.99 28.78 o 7 25 0 718.72 623.16 39.59 o 8 25 0 53.28 107.51 21.39 o 0 26 0 21072.51 19957.46 320.08 o 1 26 0 509.70 518.37 20.79 o 2 26 0 7.40 3.66 5.73 o 3 26 0 225.88 225.34 15.84 o 4 26 0 822.22 808.67 28.45 o 5 26 0 99.07 111.23 16.82 o 6 26 0 4370.23 4334.57 86.61 o 7 26 0 1366.59 1129.90 54.90 o 8 26 0 85.27 186.01 33.18 o 1 27 0 8281.21 7961.79 104.31 o 2 27 0 5470.41 5268.10 76.89 o 3 27 0 646.54 649.44 23.27 o 4 27 0 7436.08 7306.26 107.74 o 5 27 0 2239.50 2133.70 51.03 o 6 27 0 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9601.44 8604.88 120.02 o 4 1 1 58.57 122.00 13.59 o 5 1 1 64.23 98.53 13.25 o 6 1 1 7554.17 7601.19 126.13 o 7 1 1 355.00 391.99 32.40 o 8 1 1 2993.95 3145.40 89.64 o -9 2 1 2055.38 1934.23 100.17 o -8 2 1 310.27 245.66 45.85 o -7 2 1 3750.21 3954.51 91.09 o -6 2 1 11097.11 10187.48 147.98 o -5 2 1 4003.52 4074.06 73.66 o -4 2 1 13346.30 13524.15 197.99 o -3 2 1 12006.77 12579.09 171.61 o -2 2 1 42056.56 42663.62 625.51 o -1 2 1 654.62 721.51 22.09 o 1 2 1 248.68 318.11 14.72 o 2 2 1 10397.33 9860.35 149.81 o 3 2 1 3664.69 3815.42 65.41 o 4 2 1 386.40 437.54 23.45 o 5 2 1 153.19 149.83 15.97 o 6 2 1 5385.60 6028.87 103.93 o 7 2 1 1607.13 1739.85 54.51 o 8 2 1 969.36 861.35 52.52 o -9 3 1 259.52 213.43 40.46 o -8 3 1 1622.37 1673.47 78.36 o -7 3 1 1761.15 1831.21 57.80 o -6 3 1 1260.21 1327.29 41.59 o -5 3 1 980.20 998.70 32.91 o -4 3 1 162.30 171.61 14.72 o -3 3 1 8.18 63.24 17.14 o -2 3 1 148029.83 131921.28 3207.12 o -1 3 1 7657.34 7016.04 321.15 o 1 3 1 15177.18 15666.73 169.47 o 2 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o -3 24 2 9049.10 8848.79 142.45 o -2 24 2 1301.07 1236.55 47.89 o -1 24 2 21454.89 22242.67 320.67 o 0 24 2 500.88 437.77 27.77 o 1 24 2 2701.18 2914.41 49.13 o 2 24 2 5951.23 6135.20 89.14 o 3 24 2 103.87 98.96 12.52 o 4 24 2 1038.81 1084.53 36.31 o 5 24 2 1.32 10.04 10.94 o 6 24 2 2291.92 2446.42 61.14 o 7 24 2 1273.75 1363.48 53.53 o -8 25 2 162.41 159.88 26.24 o -7 25 2 732.76 835.25 39.96 o -6 25 2 408.82 400.91 24.76 o -5 25 2 3.84 -3.03 6.08 o -4 25 2 1633.23 1584.65 38.66 o -3 25 2 1788.74 2014.73 53.23 o -2 25 2 7013.31 7092.60 115.79 o -1 25 2 57.06 71.78 9.23 o 0 25 2 11377.28 12659.76 151.10 o 1 25 2 98.14 265.78 17.03 o 2 25 2 3952.91 3844.09 63.61 o 3 25 2 638.54 729.72 26.77 o 4 25 2 1.42 24.85 9.70 o 5 25 2 858.52 851.64 39.05 o 6 25 2 326.69 407.06 28.86 o 7 25 2 1186.72 1151.22 53.52 o -8 26 2 785.03 917.26 50.62 o -7 26 2 54.76 114.24 16.88 o -6 26 2 79.16 164.86 16.16 o -5 26 2 657.97 589.60 24.79 o -4 26 2 1125.41 1113.12 34.79 o -3 26 2 5664.92 5875.33 114.69 o 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55.01 o 3 30 2 418.69 532.03 26.67 o 4 30 2 376.98 297.15 21.95 o 5 30 2 3640.80 3419.04 86.48 o 6 30 2 1211.63 1103.06 44.09 o 7 30 2 26.22 42.64 18.35 o -7 31 2 1929.89 1898.21 54.74 o -6 31 2 246.87 388.22 25.07 o -5 31 2 111.32 115.91 21.50 o -4 31 2 398.66 413.92 34.90 o -3 31 2 4158.91 4017.45 85.75 o -2 31 2 21.96 40.61 19.16 o -1 31 2 1384.67 1527.64 33.08 o 0 31 2 954.93 1137.04 31.30 o 1 31 2 1538.73 1848.39 40.17 o 2 31 2 131.68 89.23 11.58 o 3 31 2 1483.93 1562.60 40.45 o 4 31 2 183.05 167.69 17.31 o 5 31 2 28.58 49.45 11.96 o 6 31 2 0.35 -12.35 12.35 o 7 31 2 844.37 866.03 49.99 o -7 32 2 300.75 293.32 23.23 o -6 32 2 91.18 100.37 11.04 o -5 32 2 2290.54 2263.60 69.42 o -4 32 2 285.60 302.99 28.34 o -3 32 2 4909.61 4909.52 108.01 o -2 32 2 17360.48 17720.31 250.94 o -1 32 2 1904.96 2064.20 42.06 o 0 32 2 434.75 467.75 20.42 o 1 32 2 10436.26 10490.20 135.98 o 2 32 2 4536.85 4457.12 73.57 o 3 32 2 4936.23 4975.41 82.76 o 4 32 2 1279.89 1274.63 38.07 o 5 32 2 1770.63 1789.30 49.18 o 6 32 2 170.69 116.56 27.28 o 7 32 2 82.83 131.96 24.72 o -7 33 2 1233.99 1244.78 68.86 o -6 33 2 350.62 391.63 45.32 o -5 33 2 932.27 785.32 47.89 o -4 33 2 189.46 204.32 24.00 o -3 33 2 2.37 16.42 10.99 o -2 33 2 218.42 325.33 17.17 o -1 33 2 19.23 63.46 12.08 o 0 33 2 2115.62 2348.84 46.09 o 1 33 2 2.20 53.76 8.85 o 2 33 2 1124.15 1081.65 38.42 o 3 33 2 121.14 132.17 14.27 o 4 33 2 493.69 599.96 41.68 o 5 33 2 579.33 610.39 34.96 o 6 33 2 6.81 34.47 16.18 o 7 33 2 1792.94 1914.88 71.18 o -7 34 2 88.34 56.82 10.69 o -6 34 2 1142.35 1170.92 63.48 o -5 34 2 105.03 44.26 20.21 o -4 34 2 397.66 381.80 31.68 o -3 34 2 104.46 148.32 18.77 o -2 34 2 380.23 501.77 15.86 o -1 34 2 6993.33 7229.98 100.06 o 0 34 2 1184.24 1215.22 31.84 o 1 34 2 3466.63 3433.93 61.03 o 2 34 2 5295.53 5334.47 84.51 o 3 34 2 2.56 0.51 8.49 o 4 34 2 1.06 0.92 9.47 o 5 34 2 925.49 867.13 35.92 o 6 34 2 23.70 30.36 15.58 o -7 35 2 1050.19 1211.76 101.03 o -6 35 2 1585.50 1547.84 76.87 o -5 35 2 1493.94 1395.22 54.25 o -4 35 2 774.65 754.33 41.55 o -3 35 2 1310.97 1510.03 49.75 o -2 35 2 404.08 552.11 17.74 o -1 35 2 12976.77 13493.72 166.62 o 0 35 2 184.26 171.25 15.05 o 1 35 2 840.72 700.38 25.08 o 2 35 2 8571.20 8751.57 122.66 o 3 35 2 1141.24 1220.93 39.84 o 4 35 2 34.15 24.58 10.01 o 5 35 2 91.89 51.34 12.53 o 6 35 2 3.94 -19.16 19.31 o -7 36 2 1510.08 1552.78 97.13 o -6 36 2 29.70 -18.16 32.34 o -5 36 2 1450.19 1592.81 58.99 o -4 36 2 767.26 679.75 42.87 o -3 36 2 1833.99 1980.89 62.40 o -2 36 2 1207.01 1097.07 26.28 o -1 36 2 4011.27 4088.60 67.01 o 0 36 2 7489.32 7484.31 105.49 o 1 36 2 5282.55 5535.97 86.12 o 2 36 2 1908.13 1906.06 45.61 o 3 36 2 64.81 70.42 13.78 o 4 36 2 8.59 1.47 12.12 o 5 36 2 464.58 565.74 30.56 o 6 36 2 1543.54 1702.93 60.50 o -6 37 2 9.82 -2.76 23.40 o -5 37 2 38.73 70.99 18.12 o -4 37 2 1210.01 1295.91 50.61 o -3 37 2 633.20 413.29 30.53 o -2 37 2 135.01 108.27 10.55 o -1 37 2 1467.09 1563.74 36.48 o 0 37 2 1260.90 1510.43 37.33 o 1 37 2 15.46 126.47 12.89 o 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