#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:28:09 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199124 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242149.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_2242149 _cell_angle_alpha 90.000 _cell_angle_beta 94.671 _cell_angle_gamma 90.000 _cell_length_a 10.4280 _cell_length_b 13.9610 _cell_length_c 15.4900 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.7085 _cod_data_source_file wm5385Isup2.hkl _cod_data_source_block I _shelx_title ' S147 in P2(1)/c (block yellow)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.51 _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 35.09 32.88 2.44 o 3 0 0 1031.93 634.57 15.62 o 4 0 0 16455.14 18435.75 313.68 o 5 0 0 1811.42 1658.27 41.04 o 6 0 0 225.56 45.68 8.53 o 7 0 0 1284.39 1032.92 29.90 o 8 0 0 408.78 570.60 19.47 o 9 0 0 6180.28 6120.64 115.26 o 10 0 0 9017.29 9589.96 244.15 o 11 0 0 246.73 237.97 20.08 o 12 0 0 2122.34 2235.29 58.30 o 13 0 0 2263.49 2168.40 58.30 o 14 0 0 441.23 361.58 30.15 o 1 1 0 9257.59 7787.12 106.75 o 2 1 0 2217.80 1666.50 120.75 o 3 1 0 34720.81 32386.49 533.51 o 4 1 0 2865.76 2928.18 40.54 o 5 1 0 19491.25 18456.08 222.66 o 6 1 0 5760.75 6120.76 143.02 o 7 1 0 21475.11 20697.41 282.83 o 8 1 0 614.07 725.65 17.17 o 9 1 0 918.73 983.48 20.25 o 10 1 0 146.70 146.43 13.16 o 11 1 0 0.49 7.59 13.21 o 12 1 0 9.91 17.60 27.23 o 13 1 0 169.33 141.69 19.43 o 14 1 0 85.56 81.34 24.19 o 0 2 0 4118.38 4308.17 88.08 o 1 2 0 1995.61 1646.20 31.21 o 2 2 0 37246.30 41344.56 690.64 o 3 2 0 1604.81 1153.08 18.87 o 4 2 0 14105.38 12391.85 162.24 o 5 2 0 71.99 130.99 8.01 o 6 2 0 3826.79 2971.68 46.77 o 7 2 0 23.56 51.01 8.04 o 8 2 0 23125.37 24756.48 315.00 o 9 2 0 314.37 320.80 12.48 o 10 2 0 7197.55 7194.50 98.54 o 11 2 0 2.54 -5.27 12.93 o 12 2 0 2964.64 2957.55 47.95 o 13 2 0 444.10 452.42 21.31 o 14 2 0 465.50 501.81 25.95 o 1 3 0 934.92 730.05 12.99 o 2 3 0 1067.63 1442.59 23.79 o 3 3 0 8316.43 8202.19 117.88 o 4 3 0 38.39 35.02 5.24 o 5 3 0 390.11 413.47 10.32 o 6 3 0 710.28 836.35 15.41 o 7 3 0 4206.62 4992.77 72.54 o 8 3 0 2002.07 1922.77 62.80 o 9 3 0 41.37 41.01 10.72 o 10 3 0 930.18 917.49 22.70 o 11 3 0 144.46 185.70 13.55 o 12 3 0 1087.50 1073.40 27.01 o 13 3 0 2146.48 2174.74 42.39 o 14 3 0 337.98 315.11 24.21 o 0 4 0 160.10 11.24 3.33 o 1 4 0 934.78 727.41 13.92 o 2 4 0 13149.43 15119.47 269.05 o 3 4 0 13.49 31.00 4.15 o 4 4 0 5781.10 6475.84 129.28 o 5 4 0 0.94 13.88 5.92 o 6 4 0 3944.18 3712.84 51.74 o 7 4 0 4094.87 4501.02 66.71 o 8 4 0 4189.03 4269.88 59.17 o 9 4 0 791.17 798.39 20.18 o 10 4 0 1439.17 1476.62 34.69 o 11 4 0 820.10 785.74 20.88 o 12 4 0 183.12 136.77 27.07 o 13 4 0 979.88 901.48 31.44 o 14 4 0 164.33 182.20 21.83 o 1 5 0 1251.66 1958.04 44.82 o 2 5 0 1025.14 1106.08 23.07 o 3 5 0 2347.75 2411.99 108.52 o 4 5 0 300.53 345.58 8.60 o 5 5 0 2396.69 2314.78 34.01 o 6 5 0 2590.25 3057.25 44.28 o 7 5 0 1827.39 1902.98 35.43 o 8 5 0 5318.43 5359.47 71.80 o 9 5 0 0.71 2.28 9.14 o 10 5 0 2834.14 2787.74 42.25 o 11 5 0 310.28 297.41 27.70 o 12 5 0 1843.96 1811.09 36.82 o 13 5 0 1269.70 1287.67 35.92 o 14 5 0 1297.23 1226.60 33.01 o 0 6 0 20354.02 20438.02 361.40 o 1 6 0 287.78 833.23 15.44 o 2 6 0 1022.55 537.22 11.04 o 3 6 0 844.33 678.62 13.93 o 4 6 0 8397.83 8605.60 120.93 o 5 6 0 15532.45 16568.81 219.55 o 6 6 0 324.49 293.71 9.35 o 7 6 0 3913.03 3732.85 55.18 o 8 6 0 361.00 360.54 13.82 o 9 6 0 2910.05 3017.65 57.18 o 10 6 0 135.04 113.87 12.42 o 11 6 0 891.85 943.82 24.54 o 12 6 0 12.02 8.31 16.68 o 13 6 0 1595.26 1549.07 33.85 o 1 7 0 859.05 595.33 14.06 o 2 7 0 566.00 355.95 12.33 o 3 7 0 10843.15 10048.26 158.52 o 4 7 0 62.66 76.14 6.71 o 5 7 0 15143.42 15099.41 186.12 o 6 7 0 2845.07 3021.54 78.70 o 7 7 0 14881.51 15340.87 184.39 o 8 7 0 77.05 48.73 10.20 o 9 7 0 323.64 365.23 20.23 o 10 7 0 234.88 217.16 13.87 o 11 7 0 70.63 55.46 16.16 o 12 7 0 351.49 374.99 24.71 o 13 7 0 204.34 154.59 24.31 o 0 8 0 19957.69 20240.39 448.13 o 1 8 0 17141.25 15908.43 222.15 o 2 8 0 6120.49 7961.33 139.22 o 3 8 0 5585.95 5800.91 130.22 o 4 8 0 724.66 848.93 18.70 o 5 8 0 6952.13 7305.59 96.88 o 6 8 0 193.87 197.28 13.23 o 7 8 0 1457.28 1335.91 27.20 o 8 8 0 3829.25 4090.39 59.39 o 9 8 0 439.60 413.07 19.49 o 10 8 0 3484.23 3690.92 53.88 o 11 8 0 471.00 420.47 20.08 o 12 8 0 2455.32 2426.98 45.03 o 13 8 0 11.33 9.12 19.78 o 1 9 0 1020.70 802.59 14.01 o 2 9 0 2631.19 3137.82 52.14 o 3 9 0 26638.21 28648.35 390.84 o 4 9 0 5421.71 6172.67 92.18 o 5 9 0 9533.38 9538.90 130.88 o 6 9 0 4678.56 4977.64 70.52 o 7 9 0 6645.79 6892.82 89.06 o 8 9 0 1718.82 1676.28 28.37 o 9 9 0 634.01 726.79 18.93 o 10 9 0 1838.08 1791.69 52.01 o 11 9 0 44.50 37.20 15.97 o 12 9 0 45.12 24.87 16.88 o 13 9 0 941.96 930.14 29.40 o 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18.85 o 9 12 0 5404.36 5602.58 96.32 o 10 12 0 155.42 156.46 16.68 o 11 12 0 588.95 571.89 25.72 o 1 13 0 3110.90 3123.68 52.32 o 2 13 0 26.58 38.39 10.06 o 3 13 0 38.89 24.95 7.83 o 4 13 0 945.77 902.63 28.33 o 5 13 0 419.70 423.19 16.96 o 6 13 0 942.88 986.06 19.83 o 7 13 0 472.74 468.54 17.19 o 8 13 0 121.94 118.71 14.82 o 9 13 0 2374.62 2240.00 65.79 o 10 13 0 318.68 273.76 26.16 o 11 13 0 496.65 454.45 28.11 o 0 14 0 673.59 619.43 20.79 o 1 14 0 7631.39 7510.16 126.18 o 2 14 0 748.90 705.48 21.15 o 3 14 0 1038.84 1023.95 20.74 o 4 14 0 877.95 891.24 19.78 o 5 14 0 34.57 42.54 13.73 o 6 14 0 578.43 663.84 17.43 o 7 14 0 105.95 81.94 14.76 o 8 14 0 667.06 729.85 23.99 o 9 14 0 581.95 510.15 21.89 o 10 14 0 1116.76 1185.33 32.22 o 1 15 0 338.22 290.33 20.68 o 2 15 0 1891.47 2032.87 48.37 o 3 15 0 601.76 600.92 15.09 o 4 15 0 1826.11 1894.64 33.70 o 5 15 0 12.57 24.04 11.30 o 6 15 0 2066.44 2163.76 36.38 o 7 15 0 101.52 86.72 14.54 o 8 15 0 422.30 540.84 23.57 o 9 15 0 74.75 98.06 17.96 o 0 16 0 1047.56 1125.34 43.11 o 1 16 0 7023.44 7099.05 97.25 o 2 16 0 497.40 581.48 19.55 o 3 16 0 3739.30 3756.51 61.74 o 4 16 0 71.22 88.99 13.76 o 5 16 0 241.22 258.90 19.79 o 6 16 0 177.49 185.31 16.89 o 7 16 0 85.94 61.71 17.08 o 8 16 0 113.88 116.18 21.64 o 1 17 0 11.39 -1.17 11.22 o 2 17 0 886.06 895.66 24.09 o 3 17 0 509.33 500.98 17.22 o 4 17 0 3176.54 3110.67 62.04 o 5 17 0 2941.30 2914.52 50.94 o 6 17 0 1272.81 1254.16 112.29 o 7 17 0 540.53 494.77 29.02 o 0 18 0 1107.00 1183.53 45.70 o 1 18 0 740.70 726.36 20.30 o 2 18 0 1167.98 1193.73 34.15 o 3 18 0 522.46 531.55 22.15 o 4 18 0 1155.87 1090.86 33.91 o 5 18 0 23.69 29.12 18.05 o 1 19 0 44.58 16.52 20.71 o 2 19 0 291.81 250.71 19.14 o 3 19 0 35.34 40.58 23.30 o -14 1 1 218.08 220.13 33.32 o -13 1 1 355.19 421.32 19.69 o -12 1 1 206.29 200.79 17.80 o -11 1 1 104.92 102.18 13.97 o -10 1 1 679.66 762.92 22.11 o -9 1 1 114.64 121.66 11.52 o -8 1 1 3185.60 3409.48 52.93 o -7 1 1 776.38 877.70 18.44 o -6 1 1 1755.74 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1070.04 24.83 o 12 4 1 667.30 681.63 22.28 o 13 4 1 1004.85 1070.95 30.15 o 14 4 1 370.70 369.27 24.13 o -14 5 1 0.60 -5.95 24.01 o -13 5 1 232.34 285.97 21.40 o -12 5 1 7.55 16.43 14.29 o -11 5 1 12.95 17.71 12.90 o -10 5 1 493.82 434.49 17.64 o -9 5 1 781.06 779.37 17.64 o -8 5 1 638.47 768.83 17.50 o -7 5 1 465.00 597.68 15.51 o -6 5 1 7523.83 8305.33 107.82 o -5 5 1 1989.32 2112.53 35.15 o -4 5 1 8363.43 8646.33 136.70 o -3 5 1 9296.05 8523.99 115.88 o -2 5 1 1392.56 1595.05 25.63 o -1 5 1 5470.85 4856.07 70.49 o 0 5 1 700.98 518.58 23.05 o 1 5 1 707.21 727.41 13.99 o 2 5 1 3716.76 3180.17 49.69 o 3 5 1 4041.18 3857.64 77.68 o 4 5 1 4060.34 4270.04 66.93 o 5 5 1 958.71 884.90 21.04 o 6 5 1 1521.16 1924.59 30.42 o 7 5 1 539.22 526.19 14.32 o 8 5 1 751.56 819.68 17.98 o 9 5 1 224.16 240.45 14.07 o 10 5 1 139.56 156.08 20.84 o 11 5 1 280.60 283.36 20.75 o 12 5 1 10.07 8.11 15.60 o 13 5 1 0.26 -14.30 17.75 o 14 5 1 49.25 44.46 25.80 o -14 6 1 113.19 125.32 30.22 o -13 6 1 101.31 78.19 21.72 o -12 6 1 859.72 816.09 25.16 o -11 6 1 163.40 191.93 16.44 o -10 6 1 1061.08 964.93 23.96 o -9 6 1 407.46 365.53 16.90 o -8 6 1 1490.28 1628.89 29.05 o -7 6 1 22.60 51.40 9.46 o -6 6 1 5961.19 5813.48 89.22 o -5 6 1 1.14 15.19 6.10 o -4 6 1 2877.58 2906.51 42.19 o -3 6 1 7726.79 7173.03 105.64 o -2 6 1 935.65 1135.14 19.62 o -1 6 1 682.13 436.16 9.37 o 0 6 1 362.16 560.62 10.86 o 1 6 1 5129.78 3638.91 48.23 o 2 6 1 1907.29 2412.37 34.44 o 3 6 1 10601.85 9864.11 143.59 o 4 6 1 214.57 185.45 10.81 o 5 6 1 1734.15 1658.72 30.48 o 6 6 1 3319.60 3355.77 46.73 o 7 6 1 11.39 15.66 7.41 o 8 6 1 672.03 791.31 21.32 o 9 6 1 435.14 464.94 14.86 o 10 6 1 353.73 336.02 17.62 o 11 6 1 1198.55 1160.50 29.96 o 12 6 1 6.11 -2.84 15.69 o 13 6 1 1150.33 1086.89 31.19 o -13 7 1 2132.30 2331.93 59.94 o -12 7 1 0.01 -3.32 19.57 o -11 7 1 738.46 783.46 22.55 o -10 7 1 22.79 37.40 12.16 o -9 7 1 252.92 267.12 12.81 o -8 7 1 2882.34 2992.97 46.03 o -7 7 1 0.89 8.49 8.23 o -6 7 1 1254.96 1234.14 42.88 o 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