#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:21:21 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205713 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020996.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_2020996 _cell_angle_alpha 90.000 _cell_angle_beta 109.395 _cell_angle_gamma 90.000 _cell_length_a 13.8485 _cell_length_b 15.0536 _cell_length_c 16.6819 _exptl_crystal_F_000 1684.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file eg3231Isup2.hkl _cod_data_source_block I _shelx_title ' p21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -18 0 644.56 631.74 147.06 o 1 -18 0 174.81 134.80 81.12 o 2 -18 0 969.93 1179.09 122.77 o 3 -18 0 189.39 94.13 112.08 o 4 -18 0 728.93 902.46 110.94 o 1 -17 0 200.48 359.77 84.75 o 2 -17 0 1.35 63.69 73.68 o 3 -17 0 6.83 -29.23 94.82 o 4 -17 0 255.49 298.88 82.57 o 5 -17 0 106.59 189.51 78.41 o 6 -17 0 3.68 -33.49 77.42 o 7 -17 0 39.56 64.14 76.96 o 0 -16 0 941.04 817.47 137.17 o 1 -16 0 202.11 147.21 73.06 o 2 -16 0 2436.75 2419.26 212.42 o 3 -16 0 675.87 812.17 126.58 o 4 -16 0 540.15 579.96 150.86 o 5 -16 0 671.46 721.68 94.22 o 6 -16 0 880.64 968.49 102.98 o 7 -16 0 249.23 237.54 75.95 o 8 -16 0 233.34 216.56 117.14 o 1 -15 0 49.24 65.21 62.88 o 2 -15 0 75.36 168.46 97.12 o 3 -15 0 120.62 53.58 41.45 o 4 -15 0 265.08 285.67 49.56 o 5 -15 0 290.34 321.24 52.11 o 6 -15 0 3.38 4.03 48.81 o 7 -15 0 12.57 -15.98 47.35 o 8 -15 0 188.71 252.49 56.22 o 9 -15 0 97.06 260.16 77.58 o 0 -14 0 2864.71 3012.80 223.01 o 1 -14 0 1214.60 1082.90 82.12 o 2 -14 0 1885.89 1881.20 246.02 o 3 -14 0 921.26 899.08 61.05 o 4 -14 0 1343.83 1216.63 81.82 o 5 -14 0 1077.60 1091.13 71.87 o 6 -14 0 2431.57 2577.86 174.17 o 7 -14 0 876.23 969.88 72.00 o 8 -14 0 667.37 835.92 68.70 o 9 -14 0 362.63 538.83 149.13 o 10 -14 0 311.42 402.40 86.16 o 1 -13 0 3126.14 3043.41 84.25 o 2 -13 0 516.68 450.87 36.20 o 3 -13 0 260.16 260.23 35.19 o 4 -13 0 376.97 451.57 54.48 o 5 -13 0 1379.27 1336.04 62.45 o 6 -13 0 84.57 -19.71 42.39 o 7 -13 0 34.67 67.41 46.17 o 8 -13 0 208.69 254.57 52.72 o 9 -13 0 262.12 191.65 71.09 o 10 -13 0 189.52 184.97 85.73 o 11 -13 0 27.79 14.26 72.76 o 0 -12 0 3251.72 3714.97 236.36 o 1 -12 0 2264.95 2310.15 108.12 o 2 -12 0 551.78 579.62 39.34 o 3 -12 0 6266.19 6042.69 153.91 o 4 -12 0 1691.67 1615.18 65.16 o 5 -12 0 2159.87 2161.26 78.99 o 6 -12 0 217.07 284.99 39.16 o 7 -12 0 1337.00 1626.26 83.00 o 8 -12 0 1005.49 1037.81 82.31 o 9 -12 0 1447.81 1316.99 75.95 o 10 -12 0 3043.40 2615.53 256.61 o 11 -12 0 602.05 556.99 88.16 o 12 -12 0 307.97 409.79 88.19 o 1 -11 0 994.35 992.81 42.98 o 2 -11 0 1.86 16.08 24.18 o 3 -11 0 355.74 426.42 39.70 o 4 -11 0 699.97 756.61 51.89 o 5 -11 0 3269.18 3275.48 99.44 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-4 0 4509.74 4829.09 167.53 o 7 -4 0 11731.02 12341.45 381.68 o 8 -4 0 9357.44 9453.69 307.70 o 9 -4 0 9930.50 10597.10 339.13 o 10 -4 0 357.31 329.33 64.44 o 11 -4 0 64.71 63.48 44.70 o 12 -4 0 793.06 755.79 129.57 o 13 -4 0 459.46 497.57 124.05 o 14 -4 0 382.74 479.62 130.95 o 15 -4 0 399.99 713.67 153.97 o 1 -3 0 378.84 220.48 35.21 o 2 -3 0 8992.28 9124.82 248.31 o 3 -3 0 1783.43 1640.09 71.74 o 4 -3 0 6663.36 6338.17 350.47 o 5 -3 0 1941.38 1726.55 73.93 o 6 -3 0 2114.96 2066.73 187.57 o 7 -3 0 939.71 920.77 48.49 o 8 -3 0 248.12 198.85 34.75 o 9 -3 0 2425.32 2319.47 136.19 o 10 -3 0 969.94 884.15 65.86 o 11 -3 0 2103.62 2008.65 114.38 o 12 -3 0 190.24 260.75 98.04 o 13 -3 0 149.31 57.54 85.84 o 14 -3 0 320.80 110.01 107.71 o 15 -3 0 204.70 119.90 119.90 o 16 -3 0 88.38 55.69 124.05 o 1 -2 0 16889.30 19155.95 781.80 o 2 -2 0 13593.16 14694.16 606.66 o 3 -2 0 9102.72 8938.10 300.68 o 4 -2 0 11567.72 10815.30 267.29 o 5 -2 0 350.11 351.20 28.10 o 6 -2 0 998.22 793.86 47.49 o 7 -2 0 1539.37 1587.31 63.37 o 8 -2 0 20006.36 20716.73 548.16 o 9 -2 0 11310.16 11580.95 341.51 o 10 -2 0 438.87 387.56 49.83 o 11 -2 0 507.25 498.51 92.63 o 12 -2 0 900.69 846.01 135.09 o 13 -2 0 1645.56 1769.11 180.89 o 14 -2 0 256.57 154.89 108.40 o 15 -2 0 275.37 370.99 127.73 o 16 -2 0 804.41 840.48 170.77 o 2 -1 0 216.61 173.38 24.28 o 3 -1 0 896.36 774.05 38.81 o 4 -1 0 2448.05 2005.80 74.63 o 5 -1 0 1785.95 1675.44 67.79 o 6 -1 0 560.01 586.60 33.67 o 7 -1 0 1741.82 1850.03 103.97 o 8 -1 0 1676.32 1631.95 64.72 o 9 -1 0 1407.90 1458.49 62.30 o 10 -1 0 171.56 234.80 34.18 o 11 -1 0 1220.55 996.52 132.10 o 12 -1 0 241.09 327.49 110.24 o 13 -1 0 20.58 27.85 94.59 o 14 -1 0 436.39 548.66 125.43 o 15 -1 0 3.59 -49.94 108.63 o 16 -1 0 138.91 17.95 117.60 o 2 0 0 18456.14 18282.43 527.34 o 3 0 0 459.55 399.67 31.81 o 4 0 0 34625.88 33141.87 833.65 o 5 0 0 5023.48 5553.79 165.71 o 6 0 0 9770.16 9537.52 233.11 o 7 0 0 387.46 367.75 20.73 o 8 0 0 8018.82 6560.22 215.30 o 9 0 0 591.39 391.89 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244.50 160.17 141.65 o -1 0 20 92.98 122.62 82.98 o -10 1 20 338.77 310.23 123.59 o -9 1 20 213.68 181.81 123.82 o -6 1 20 513.77 622.31 149.36 o -5 1 20 129.41 82.16 133.02 o -4 1 20 73.84 -71.09 86.74 o -3 1 20 113.83 97.67 84.43 o -2 1 20 389.41 154.68 107.71 o -1 1 20 57.78 89.53 82.26 o -9 2 20 414.43 553.43 108.74 o -8 2 20 652.02 724.49 149.36 o -7 2 20 400.02 146.14 118.29 o -6 2 20 1021.96 1036.10 172.15 o -5 2 20 107.45 253.16 124.05 o -4 2 20 137.44 71.11 117.14 o -3 2 20 195.82 371.45 131.41 o -2 2 20 227.00 275.81 93.96 o -9 3 20 108.99 245.57 90.65 o -8 3 20 42.89 112.31 126.12 o -7 3 20 374.38 504.76 135.67 o -6 3 20 141.85 282.58 94.20 o -5 3 20 410.95 421.91 97.79 o -4 3 20 106.58 154.85 85.43 o -3 3 20 274.90 269.27 130.49 o -8 4 20 41.55 207.82 131.64 o -7 4 20 265.53 298.13 120.02 o -6 4 20 178.25 232.19 155.58 o -5 4 20 572.68 653.09 109.39 o -4 4 20 408.69 388.20 94.91 o -3 4 20 203.72 256.95 91.52 o -7 5 20 33.03 -74.57 123.59 o -6 5 20 273.35 275.06 95.37 o -5 5 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