#------------------------------------------------------------------------------ #$Date: 2019-03-14 05:34:48 +0200 (Thu, 14 Mar 2019) $ #$Revision: 214120 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108378.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_2108378 _cell_angle_alpha 90.000 _cell_angle_beta 98.955 _cell_angle_gamma 90.000 _cell_length_a 21.7528 _cell_length_b 5.6663 _cell_length_c 32.0956 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file xk5052l_leu_mal_293sup10.hkl _cod_data_source_block l_leu_mal_293 _shelx_title ' in C2/n No15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 1 -7 0 0.02 17.96 17.53 o 3 -7 0 3.94 16.79 17.43 o 0 -6 0 57.47 47.46 21.87 o 2 -6 0 121.48 98.15 17.76 o 4 -6 0 34.06 30.00 14.40 o 6 -6 0 94.10 143.24 32.52 o 8 -6 0 25.78 51.14 18.32 o 10 -6 0 41.22 39.19 18.29 o 12 -6 0 5.57 6.50 21.16 o 14 -6 0 0.39 13.93 25.71 o 1 -5 0 783.72 807.66 37.91 o 3 -5 0 978.40 1078.04 44.48 o 5 -5 0 137.22 172.67 20.32 o 7 -5 0 776.48 917.68 38.73 o 9 -5 0 449.14 485.88 26.76 o 11 -5 0 607.65 738.39 52.99 o 13 -5 0 38.07 62.47 23.01 o 15 -5 0 9.09 12.51 22.01 o 17 -5 0 9.92 47.60 23.75 o 19 -5 0 7.14 27.59 26.29 o 0 -4 0 176.16 155.81 23.94 o 2 -4 0 2453.77 2725.47 61.08 o 4 -4 0 1066.68 1192.96 40.46 o 6 -4 0 479.84 492.45 33.48 o 8 -4 0 83.70 97.88 17.42 o 10 -4 0 186.06 234.36 32.59 o 12 -4 0 177.62 213.20 27.31 o 14 -4 0 204.81 248.50 22.15 o 16 -4 0 112.82 132.81 29.22 o 18 -4 0 35.55 53.45 17.91 o 20 -4 0 34.86 21.28 24.23 o 22 -4 0 4.62 -1.03 33.74 o 1 -3 0 1809.12 1780.21 47.32 o 3 -3 0 7059.18 7280.30 107.61 o 5 -3 0 1525.17 1467.35 48.87 o 7 -3 0 2320.41 2400.70 61.83 o 9 -3 0 667.25 754.76 33.35 o 11 -3 0 6.81 39.44 10.10 o 13 -3 0 34.39 40.60 12.50 o 15 -3 0 244.67 292.15 26.39 o 17 -3 0 34.08 53.96 19.43 o 19 -3 0 34.73 15.58 15.80 o 21 -3 0 23.15 16.99 16.57 o 23 -3 0 7.89 13.07 18.65 o 0 -2 0 6561.26 6374.54 94.02 o 2 -2 0 547.40 653.56 27.16 o 4 -2 0 415.61 387.18 21.05 o 6 -2 0 611.47 571.76 41.46 o 8 -2 0 2250.33 2035.51 50.28 o 10 -2 0 7141.58 7421.69 238.68 o 12 -2 0 476.40 448.36 30.17 o 14 -2 0 163.23 188.14 22.37 o 16 -2 0 406.60 476.54 37.17 o 18 -2 0 532.23 585.41 42.64 o 20 -2 0 64.91 58.37 17.38 o 22 -2 0 1.90 0.77 19.33 o 24 -2 0 25.01 9.42 22.74 o 1 -1 0 3816.91 3145.08 41.90 o 3 -1 0 5885.26 5364.25 149.04 o 5 -1 0 6345.98 6265.64 163.18 o 7 -1 0 4022.68 3841.26 62.12 o 9 -1 0 4397.04 4249.75 116.31 o 11 -1 0 679.60 622.21 32.95 o 13 -1 0 1518.60 1619.54 80.54 o 15 -1 0 483.42 526.65 36.91 o 17 -1 0 21.76 30.99 27.66 o 19 -1 0 311.57 330.45 44.51 o 21 -1 0 34.81 34.89 18.30 o 23 -1 0 1.96 -7.84 19.86 o 25 -1 0 30.18 24.79 24.11 o 2 0 0 2569.77 2201.74 64.71 o 4 0 0 4882.22 4698.29 52.42 o 6 0 0 31638.45 30415.36 161.85 o 8 0 0 6947.64 6333.40 87.03 o 10 0 0 1089.39 988.82 39.42 o 12 0 0 11222.00 11277.41 289.06 o 14 0 0 1867.83 1691.94 125.32 o 16 0 0 389.93 426.00 34.28 o 18 0 0 730.78 746.98 108.84 o 20 0 0 144.95 119.71 24.08 o 22 0 0 1.93 -20.00 20.00 o 24 0 0 30.27 28.20 23.29 o 26 0 0 36.89 65.42 29.72 o 1 1 0 3808.67 3005.29 174.96 o 3 1 0 5881.60 5652.02 144.95 o 5 1 0 6341.13 6318.79 79.73 o 7 1 0 4024.61 3657.65 61.56 o 9 1 0 4398.08 4299.05 75.44 o 11 1 0 681.17 628.96 56.47 o 13 1 0 1519.07 1601.05 63.23 o 15 1 0 483.76 512.09 35.23 o 17 1 0 21.88 9.18 13.29 o 19 1 0 311.53 283.19 34.42 o 21 1 0 34.94 52.27 22.28 o 23 1 0 1.98 15.54 19.60 o 25 1 0 30.17 44.09 27.28 o 2 2 0 547.97 615.45 37.82 o 4 2 0 415.45 387.21 27.56 o 6 2 0 611.46 633.39 31.53 o 8 2 0 2250.49 2036.38 59.31 o 10 2 0 7143.65 7679.03 316.47 o 12 2 0 476.57 414.93 35.62 o 14 2 0 162.81 167.31 26.63 o 16 2 0 407.05 453.96 58.01 o 18 2 0 530.79 523.08 56.48 o 20 2 0 64.90 87.83 25.40 o 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426.77 533.83 36.74 o -10 -4 1 755.20 822.04 39.57 o -8 -4 1 1072.35 1086.43 49.62 o -6 -4 1 606.08 614.20 33.76 o -4 -4 1 298.51 309.55 24.86 o -2 -4 1 400.52 441.09 25.96 o 0 -4 1 1686.56 1847.88 50.69 o 2 -4 1 3077.51 3090.05 64.54 o 4 -4 1 32.89 22.88 9.70 o 6 -4 1 192.78 182.45 16.91 o 8 -4 1 458.11 517.84 25.66 o 10 -4 1 116.48 120.40 14.92 o 12 -4 1 22.30 13.47 9.97 o 14 -4 1 204.40 283.37 53.66 o 16 -4 1 29.97 62.56 24.48 o 18 -4 1 20.00 48.13 25.39 o 20 -4 1 33.03 48.95 26.42 o 22 -4 1 9.50 3.29 26.35 o -23 -3 1 21.82 33.63 19.94 o -21 -3 1 89.20 111.30 24.31 o -19 -3 1 10.59 16.78 23.41 o -17 -3 1 7.01 33.63 17.26 o -15 -3 1 256.00 236.19 25.40 o -13 -3 1 101.93 93.45 17.18 o -11 -3 1 519.52 552.37 33.02 o -9 -3 1 319.23 363.65 26.57 o -7 -3 1 1114.06 1130.93 44.09 o -5 -3 1 1221.71 1258.13 52.89 o -3 -3 1 56.56 39.15 11.02 o -1 -3 1 3.09 -6.96 9.37 o 1 -3 1 588.72 609.47 25.36 o 3 -3 1 3318.66 3579.94 73.15 o 5 -3 1 1089.92 1089.22 41.61 o 7 -3 1 451.07 459.96 26.60 o 9 -3 1 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