#------------------------------------------------------------------------------ #$Date: 2019-05-04 05:41:44 +0300 (Sat, 04 May 2019) $ #$Revision: 214941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242929.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_2242929 _cell_angle_alpha 90.000 _cell_angle_beta 94.567 _cell_angle_gamma 90.000 _cell_length_a 17.4130 _cell_length_b 7.5325 _cell_length_c 18.5443 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8284 _cod_data_source_file lh5897Isup2.hkl _cod_data_source_block I _shelx_title ' 449QUL18_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 479.16 _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 5153.75 5207.59 83.42 o 3 0 0 3226.63 3075.08 51.49 o 4 0 0 9123.06 9248.27 148.13 o 5 0 0 24781.70 24600.21 567.66 o 6 0 0 30374.30 31382.22 504.53 o 7 0 0 38283.35 37386.05 598.79 o 8 0 0 32890.74 32827.50 826.84 o 9 0 0 2146.03 2066.74 43.77 o 10 0 0 2510.42 2421.57 50.86 o 11 0 0 2794.91 2555.30 54.87 o 12 0 0 466.68 407.55 14.84 o 13 0 0 1411.24 1353.85 33.53 o 14 0 0 6666.26 6617.14 118.01 o 15 0 0 17212.30 18221.40 242.35 o 16 0 0 1432.08 1314.65 43.42 o 17 0 0 8.57 16.12 5.52 o 18 0 0 381.78 406.36 23.85 o 19 0 0 1137.59 1160.07 31.27 o 20 0 0 726.01 731.28 37.00 o 1 1 0 1949.33 1836.17 14.37 o 2 1 0 8889.39 9298.53 66.26 o 3 1 0 66630.41 68660.44 542.12 o 4 1 0 40693.43 41852.74 315.14 o 5 1 0 14323.30 14315.74 114.15 o 6 1 0 1957.00 1785.37 23.70 o 7 1 0 91.69 82.75 3.95 o 8 1 0 872.50 808.02 11.41 o 9 1 0 5791.69 6040.54 60.50 o 10 1 0 10275.34 10435.22 92.96 o 11 1 0 33590.84 34305.57 290.39 o 12 1 0 2176.05 1988.13 28.69 o 13 1 0 49.28 56.91 7.81 o 14 1 0 117.85 105.85 8.34 o 15 1 0 1870.26 1954.92 43.09 o 16 1 0 2951.79 2773.86 40.58 o 17 1 0 2180.53 2092.07 33.16 o 18 1 0 2729.71 2755.78 41.60 o 19 1 0 1064.32 1022.53 22.57 o 20 1 0 7.25 6.15 8.25 o 0 2 0 23093.92 23338.52 216.78 o 1 2 0 7346.14 7210.29 50.86 o 2 2 0 4237.73 4188.92 33.48 o 3 2 0 15654.55 16261.71 115.63 o 4 2 0 904.36 841.93 15.79 o 5 2 0 755.85 777.26 8.87 o 6 2 0 14.11 9.99 2.98 o 7 2 0 1711.10 1911.78 19.92 o 8 2 0 615.19 634.17 10.66 o 9 2 0 53.86 65.81 5.46 o 10 2 0 121.81 136.83 6.96 o 11 2 0 20.21 30.04 7.43 o 12 2 0 384.71 375.45 11.60 o 13 2 0 2.38 5.72 2.93 o 14 2 0 347.77 329.52 11.79 o 15 2 0 261.53 253.51 12.15 o 16 2 0 0.71 -2.79 4.24 o 17 2 0 152.47 128.32 12.84 o 18 2 0 0.24 -1.05 8.95 o 19 2 0 13.21 1.89 6.22 o 20 2 0 46.77 18.93 8.65 o 1 3 0 49.05 67.00 3.36 o 2 3 0 1588.59 1590.81 15.74 o 3 3 0 21362.96 21357.97 145.43 o 4 3 0 35078.73 35731.36 241.69 o 5 3 0 4010.84 3507.60 28.09 o 6 3 0 10725.41 11051.65 81.88 o 7 3 0 2568.12 2602.11 25.29 o 8 3 0 7826.77 7907.58 64.30 o 9 3 0 1020.51 954.81 14.02 o 10 3 0 4246.27 4023.62 38.99 o 11 3 0 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150.98 119.62 8.45 o 7 5 0 40.50 64.84 8.51 o 8 5 0 371.64 327.73 10.90 o 9 5 0 2.74 6.36 3.68 o 10 5 0 1302.31 1248.35 26.23 o 11 5 0 7640.20 7819.58 100.50 o 12 5 0 507.35 601.02 17.46 o 13 5 0 0.46 -4.63 4.63 o 14 5 0 495.05 488.32 18.13 o 15 5 0 143.33 155.88 16.07 o 16 5 0 504.69 571.78 22.13 o 17 5 0 291.29 292.21 32.44 o 0 6 0 95.85 123.57 18.99 o 1 6 0 84.42 87.71 13.32 o 2 6 0 726.58 678.25 17.55 o 3 6 0 372.97 416.01 14.08 o 4 6 0 476.36 463.59 14.32 o 5 6 0 411.57 430.17 14.40 o 6 6 0 515.61 542.42 17.65 o 7 6 0 194.51 213.17 11.93 o 8 6 0 4.61 2.65 4.08 o 9 6 0 1219.11 1211.72 23.16 o 10 6 0 132.85 152.73 14.07 o 11 6 0 63.06 83.78 21.40 o 12 6 0 477.65 486.30 21.60 o 13 6 0 30.45 26.27 12.87 o 14 6 0 130.29 110.49 22.55 o 15 6 0 10.45 3.51 8.95 o 1 7 0 148.64 139.67 14.89 o 2 7 0 146.11 176.52 15.60 o 3 7 0 609.18 613.08 19.86 o 4 7 0 1765.31 1716.00 29.58 o 5 7 0 114.97 137.45 14.49 o 6 7 0 912.10 917.34 26.00 o 7 7 0 100.29 113.94 13.81 o 8 7 0 1136.52 1101.01 27.54 o 9 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60.91 o -3 1 1 42995.91 44300.48 315.34 o -2 1 1 9082.39 9254.26 62.88 o -1 1 1 9349.89 9368.97 63.64 o 0 1 1 378.43 342.23 3.64 o 1 1 1 2074.73 1907.76 16.72 o 2 1 1 8215.46 8031.04 60.50 o 3 1 1 3294.09 3332.47 31.64 o 4 1 1 19728.72 20403.24 175.36 o 5 1 1 33809.89 34414.43 295.65 o 6 1 1 277.52 225.62 6.85 o 7 1 1 1686.76 1836.57 25.29 o 8 1 1 2914.33 2937.79 32.37 o 9 1 1 29940.04 30975.70 283.36 o 10 1 1 6225.47 5893.52 60.29 o 11 1 1 9282.40 9278.26 105.75 o 12 1 1 10239.30 9675.19 204.86 o 13 1 1 528.53 486.45 14.39 o 14 1 1 529.61 496.07 15.25 o 15 1 1 606.55 641.71 16.46 o 16 1 1 6020.15 5895.25 70.72 o 17 1 1 756.65 782.07 19.95 o 18 1 1 803.82 847.27 20.45 o 19 1 1 826.14 787.17 20.96 o 20 1 1 301.74 278.09 22.76 o -20 2 1 940.27 982.98 33.40 o -19 2 1 71.73 61.87 15.70 o -18 2 1 63.74 45.02 15.64 o -17 2 1 342.69 385.76 15.40 o -16 2 1 1260.61 1333.86 24.75 o -15 2 1 910.62 892.87 20.76 o -14 2 1 6869.33 6958.76 79.13 o -13 2 1 7451.97 7536.83 83.99 o -12 2 1 8088.89 8064.77 127.04 o -11 2 1 45.68 22.23 4.72 o -10 2 1 3239.52 3134.38 36.18 o -9 2 1 7308.86 7076.71 60.74 o -8 2 1 406.97 390.38 7.52 o -7 2 1 4522.12 3733.15 32.01 o -6 2 1 90512.25 95817.37 679.90 o -5 2 1 3383.61 3214.51 33.23 o -4 2 1 863.22 791.60 8.80 o -3 2 1 10849.83 10712.64 77.53 o -2 2 1 30319.46 30979.15 202.61 o -1 2 1 43758.59 43797.54 287.96 o 0 2 1 229597.55 228466.47 2925.78 o 1 2 1 84726.80 85578.49 640.90 o 2 2 1 2670.37 2383.18 23.64 o 3 2 1 161.89 159.48 3.45 o 4 2 1 2988.85 2919.95 23.76 o 5 2 1 51976.06 52011.59 464.67 o 6 2 1 17355.64 17505.36 161.82 o 7 2 1 5146.43 4805.08 42.55 o 8 2 1 9489.95 9117.01 76.51 o 9 2 1 20501.44 20670.81 166.06 o 10 2 1 191.81 148.41 8.85 o 11 2 1 379.22 359.18 9.72 o 12 2 1 10461.19 10524.53 113.21 o 13 2 1 4042.69 3902.02 48.90 o 14 2 1 812.08 807.03 17.86 o 15 2 1 2323.58 2452.82 36.05 o 16 2 1 7083.85 7152.36 83.64 o 17 2 1 225.20 223.11 19.00 o 18 2 1 94.83 64.62 9.43 o 19 2 1 468.89 459.27 23.17 o 20 2 1 4022.66 4228.32 96.92 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4121.57 3919.22 48.19 o 10 5 1 902.75 972.97 22.05 o 11 5 1 1763.44 1731.24 29.11 o 12 5 1 2500.79 2560.66 42.25 o 13 5 1 3.27 -5.78 5.78 o 14 5 1 1182.56 1191.17 27.68 o 15 5 1 114.58 122.17 15.46 o 16 5 1 1950.98 2057.17 39.73 o 17 5 1 140.45 185.60 19.65 o -15 6 1 0.61 25.24 9.82 o -14 6 1 1638.28 1756.90 38.69 o -13 6 1 828.98 819.17 26.55 o -12 6 1 749.46 689.63 22.32 o -11 6 1 6.40 10.09 10.17 o -10 6 1 795.03 773.28 19.21 o -9 6 1 1318.84 1303.51 24.21 o -8 6 1 0.33 1.23 3.86 o -7 6 1 850.52 876.15 19.45 o -6 6 1 9321.20 9264.36 96.55 o -5 6 1 488.34 436.04 14.72 o -4 6 1 177.63 138.82 13.46 o -3 6 1 1037.70 997.19 20.48 o -2 6 1 3860.65 3547.50 44.78 o -1 6 1 7412.36 7196.86 78.91 o 0 6 1 6031.11 5689.67 73.04 o 1 6 1 10957.37 10947.27 123.37 o 2 6 1 403.06 388.74 24.09 o 3 6 1 3.85 -1.62 4.05 o 4 6 1 38.42 28.45 4.64 o 5 6 1 5898.41 5596.99 66.74 o 6 6 1 1459.89 1445.39 24.38 o 7 6 1 1509.44 1327.50 23.13 o 8 6 1 522.15 508.44 15.29 o 9 6 1 2212.56 2263.67 38.02 o 10 6 1 124.17 119.28 13.61 o 11 6 1 87.31 123.14 22.18 o 12 6 1 1063.87 1107.19 29.87 o 13 6 1 318.69 324.14 20.79 o 14 6 1 672.01 795.01 27.98 o 15 6 1 626.65 651.58 31.98 o -13 7 1 283.94 282.96 23.63 o -12 7 1 205.78 156.81 17.75 o -11 7 1 434.76 517.97 25.02 o -10 7 1 2145.14 2249.43 40.91 o -9 7 1 65.94 114.91 17.51 o -8 7 1 96.01 132.23 17.48 o -7 7 1 285.83 275.56 17.71 o -6 7 1 967.49 900.19 21.93 o -5 7 1 329.01 318.29 16.33 o -4 7 1 323.85 355.79 16.39 o -3 7 1 178.17 189.82 14.90 o -2 7 1 1281.17 1275.06 25.90 o -1 7 1 1835.15 1789.54 33.73 o 0 7 1 491.25 500.03 18.79 o 1 7 1 66.87 48.40 7.57 o 2 7 1 69.59 42.52 6.37 o 3 7 1 77.54 130.19 14.08 o 4 7 1 56.69 38.12 11.16 o 5 7 1 1908.40 1904.06 40.22 o 6 7 1 205.07 235.12 14.79 o 7 7 1 408.04 444.03 20.46 o 8 7 1 293.84 317.17 20.44 o 9 7 1 197.54 209.00 17.54 o 10 7 1 624.75 737.99 24.31 o 11 7 1 214.69 255.73 21.34 o 12 7 1 299.92 376.50 24.11 o 13 7 1 179.19 278.82 24.41 o -9 8 1 18.49 8.11 7.56 o -8 8 1 84.64 48.90 13.61 o -7 8 1 31.63 19.29 15.72 o -6 8 1 18.60 -6.51 6.92 o -5 8 1 31.77 35.76 12.98 o -4 8 1 664.67 701.66 35.93 o -3 8 1 342.19 360.27 20.52 o -2 8 1 147.22 161.43 26.79 o -1 8 1 4.05 1.37 7.12 o 0 8 1 0.29 13.94 24.18 o 1 8 1 7.74 8.28 14.55 o 2 8 1 1.57 -5.38 6.05 o 3 8 1 279.12 266.59 19.52 o 4 8 1 7.55 9.64 6.43 o 5 8 1 27.91 20.95 6.78 o 6 8 1 23.69 0.13 7.10 o 7 8 1 1.91 6.99 13.53 o 8 8 1 216.55 260.34 24.00 o 9 8 1 161.73 125.81 25.28 o -2 9 1 10.60 16.07 23.63 o -1 9 1 0.26 -3.30 10.26 o 0 9 1 9.62 -8.28 11.74 o 1 9 1 5.01 11.80 23.37 o 2 9 1 151.99 182.41 29.58 o -21 0 2 410.81 496.61 48.22 o -20 0 2 2717.72 2956.89 74.13 o -19 0 2 376.15 377.96 41.24 o -18 0 2 0.66 85.32 28.55 o -17 0 2 1.93 -2.54 4.60 o -16 0 2 2936.56 2987.98 64.12 o -15 0 2 13676.95 14301.72 242.63 o -14 0 2 341.94 348.11 11.90 o -13 0 2 1333.62 1232.16 25.63 o -12 0 2 14854.56 14774.62 169.16 o -11 0 2 1751.60 1856.01 27.11 o -10 0 2 9.36 21.43 8.13 o -9 0 2 9690.92 8596.84 115.59 o -8 0 2 40803.29 42516.61 548.53 o 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