#------------------------------------------------------------------------------ #$Date: 2016-11-09 04:06:05 +0200 (Wed, 09 Nov 2016) $ #$Revision: 188335 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241941.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_2241941 _cell_angle_alpha 90.000 _cell_angle_beta 106.715 _cell_angle_gamma 90.000 _cell_length_a 19.8293 _cell_length_b 8.6464 _cell_length_c 18.1551 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7684 _cod_data_source_file wm5336Isup2.hkl _cod_data_source_block I _shelx_title ' S1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.39 _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 103065.88 94677.73 2109.23 o 3 0 0 43209.27 46113.97 847.22 o 4 0 0 54904.36 58961.21 1080.02 o 5 0 0 71955.87 75054.25 1374.34 o 6 0 0 3755.63 3893.63 81.01 o 7 0 0 36504.80 34689.71 591.47 o 8 0 0 26108.98 26589.01 462.01 o 9 0 0 28836.42 28545.38 497.34 o 10 0 0 38718.25 37533.14 843.76 o 11 0 0 3971.76 4101.39 97.84 o 12 0 0 36611.61 35429.97 1231.60 o 13 0 0 6024.70 6001.12 157.36 o 14 0 0 18104.70 17901.68 459.11 o 15 0 0 12153.29 12821.79 346.21 o 16 0 0 5765.13 6246.67 306.11 o 17 0 0 16992.75 17566.91 1041.77 o 18 0 0 118.93 263.32 87.23 o 19 0 0 11090.19 11281.69 465.75 o 20 0 0 4137.01 4272.39 255.09 o 21 0 0 6905.71 7479.98 363.71 o 22 0 0 10209.84 11018.36 487.15 o 23 0 0 450.01 877.19 148.12 o 24 0 0 5328.41 5669.64 325.86 o 1 1 0 100517.72 96576.46 1561.52 o 2 1 0 12698.03 13686.24 238.28 o 3 1 0 3671.62 3861.33 60.43 o 4 1 0 13099.42 14340.16 239.31 o 5 1 0 7352.53 7709.25 144.57 o 6 1 0 26576.97 27756.28 383.19 o 7 1 0 1941.94 1944.00 57.09 o 8 1 0 24468.72 24377.98 342.33 o 9 1 0 10993.09 10559.56 161.23 o 10 1 0 11878.27 12161.10 185.56 o 11 1 0 27708.37 26395.29 372.16 o 12 1 0 1015.87 1268.98 42.43 o 13 1 0 18281.96 17954.60 321.02 o 14 1 0 8138.14 7995.01 186.57 o 15 1 0 8280.77 8302.41 161.76 o 16 1 0 13778.38 13892.10 337.62 o 17 1 0 31.49 109.39 39.84 o 18 1 0 15868.52 16070.39 548.40 o 19 1 0 638.62 826.19 143.14 o 20 1 0 6285.01 6456.82 232.06 o 21 1 0 6512.93 6517.20 237.32 o 22 1 0 1374.74 1529.71 118.55 o 23 1 0 4465.42 4863.40 210.05 o 24 1 0 96.79 239.69 83.05 o 0 2 0 11689.58 12907.96 194.47 o 1 2 0 194.38 261.85 10.80 o 2 2 0 1040.43 1168.30 22.55 o 3 2 0 10478.29 11535.31 155.45 o 4 2 0 777.29 783.95 22.50 o 5 2 0 1456.88 1612.64 35.47 o 6 2 0 328.00 318.09 17.91 o 7 2 0 672.02 696.59 39.87 o 8 2 0 1877.83 2067.89 44.76 o 9 2 0 20.90 50.12 10.62 o 10 2 0 1101.64 1044.89 29.77 o 11 2 0 1275.01 1398.90 36.46 o 12 2 0 811.98 929.05 31.82 o 13 2 0 11.01 38.71 18.42 o 14 2 0 2352.63 2369.08 76.69 o 15 2 0 736.12 769.27 49.46 o 16 2 0 6.26 21.88 31.21 o 17 2 0 499.35 535.25 49.07 o 18 2 0 471.83 460.85 62.00 o 19 2 0 348.56 488.82 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22718.99 22066.79 463.23 o 14 5 0 4495.39 4369.78 141.88 o 15 5 0 6045.79 6058.94 238.02 o 16 5 0 12618.18 12132.33 302.16 o 17 5 0 2028.12 2159.03 112.83 o 18 5 0 10976.78 10822.48 335.66 o 19 5 0 1790.77 1613.37 156.35 o 20 5 0 6691.55 7141.88 275.74 o 21 5 0 4889.33 4931.69 224.91 o 22 5 0 1544.16 1705.78 144.85 o 0 6 0 13541.44 13470.65 274.71 o 1 6 0 1213.10 1221.60 69.67 o 2 6 0 13025.17 12905.38 188.24 o 3 6 0 5342.24 5220.84 94.47 o 4 6 0 1649.83 1485.87 57.98 o 5 6 0 9831.99 9950.71 163.81 o 6 6 0 16.65 23.18 23.23 o 7 6 0 10503.72 10528.78 189.51 o 8 6 0 3758.19 3687.36 98.26 o 9 6 0 2926.30 3017.99 94.43 o 10 6 0 6858.38 6579.94 164.35 o 11 6 0 57.13 91.26 42.00 o 12 6 0 6068.54 5891.53 209.01 o 13 6 0 789.09 636.91 63.42 o 14 6 0 3340.97 3365.80 126.75 o 15 6 0 1938.50 1881.08 98.75 o 16 6 0 2307.83 2315.68 114.84 o 17 6 0 2224.43 2006.13 172.80 o 18 6 0 41.31 2.78 72.75 o 19 6 0 1782.28 2011.37 305.29 o 20 6 0 1751.27 1979.93 404.86 o 1 7 0 176.93 167.68 26.81 o 2 7 0 0.65 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2987.58 184.12 o 1 9 0 10601.58 11158.56 226.35 o 2 9 0 3505.20 3758.38 181.64 o 3 9 0 6055.41 6252.03 220.44 o 4 9 0 12288.07 12464.01 276.69 o 5 9 0 672.02 986.60 147.28 o 6 9 0 12306.96 12987.97 313.68 o 7 9 0 1514.99 1626.37 97.39 o 8 9 0 6308.44 6281.82 250.88 o 9 9 0 5315.64 5451.70 234.79 o 10 9 0 1834.12 2139.78 177.74 o 11 9 0 8219.62 9393.47 348.08 o 12 9 0 25.96 241.87 94.41 o 13 9 0 5215.73 5958.98 260.90 o 14 9 0 1312.48 1245.65 133.83 o 0 10 0 5621.51 5619.40 458.34 o 1 10 0 207.30 247.01 62.01 o 2 10 0 4401.67 4817.59 279.01 o 3 10 0 3571.42 3688.68 145.89 o 4 10 0 2910.45 3245.09 141.40 o 5 10 0 6063.20 6282.69 254.68 o 6 10 0 90.42 119.79 162.93 o 7 10 0 4049.77 4090.83 206.25 o 8 10 0 931.98 1006.28 148.12 o 9 10 0 2486.83 2841.30 177.13 o 10 10 0 5083.17 5078.21 329.97 o 11 10 0 477.95 798.26 120.11 o 1 11 0 1506.16 1602.68 140.74 o 2 11 0 297.14 331.73 96.08 o 3 11 0 793.24 844.10 114.97 o 4 11 0 1278.59 1033.22 121.72 o 5 11 0 53.62 69.64 90.34 o -24 1 1 2562.52 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