#------------------------------------------------------------------------------ #$Date: 2021-08-14 05:13:50 +0300 (Sat, 14 Aug 2021) $ #$Revision: 268077 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/43/1564361.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_1564361 _cell_angle_alpha 90.000 _cell_angle_beta 102.620 _cell_angle_gamma 90.000 _cell_length_a 9.9571 _cell_length_b 14.4731 _cell_length_c 21.4730 _exptl_crystal_F_000 1476.00 _reflns_d_resolution_high 0.7711 _cod_data_source_file wm4149Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 637.25 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 25863.06 27024.38 314.56 o 6 0 0 2689.59 2471.80 41.63 o 8 0 0 5773.88 5639.99 76.97 o 10 0 0 780.42 816.90 31.88 o 12 0 0 658.24 615.19 66.31 o 2 1 0 895.93 557.22 32.88 o 3 1 0 12995.21 13409.22 97.59 o 4 1 0 25.63 52.02 4.67 o 5 1 0 18251.64 19009.58 143.38 o 6 1 0 5215.61 4841.68 42.44 o 7 1 0 892.08 900.99 17.03 o 8 1 0 1017.49 1053.61 21.69 o 9 1 0 1357.31 1304.28 24.56 o 10 1 0 3009.97 2924.14 41.18 o 11 1 0 369.18 365.43 31.76 o 12 1 0 1338.95 1342.75 128.93 o 2 2 0 10332.96 9805.84 230.84 o 3 2 0 14629.37 15912.49 120.82 o 4 2 0 173.16 193.75 5.92 o 5 2 0 1037.30 956.35 12.21 o 6 2 0 14802.16 14344.96 110.00 o 7 2 0 8639.06 8853.57 74.60 o 8 2 0 5440.86 5348.36 55.19 o 9 2 0 39.37 -2.11 15.15 o 10 2 0 114.20 121.81 21.77 o 11 2 0 563.68 702.47 34.53 o 12 2 0 98.46 109.56 40.31 o 1 3 0 2245.29 1629.84 79.73 o 2 3 0 88943.66 91021.27 660.50 o 3 3 0 18456.24 18566.03 140.79 o 4 3 0 557.83 442.39 8.79 o 5 3 0 3206.33 3675.63 31.40 o 6 3 0 17124.54 16525.18 132.73 o 7 3 0 553.06 557.34 13.06 o 8 3 0 1318.40 1409.78 21.30 o 9 3 0 1053.47 1046.02 24.60 o 10 3 0 51.51 40.55 21.38 o 11 3 0 2.16 60.85 37.70 o 12 3 0 141.09 174.32 44.87 o 0 4 0 298.31 334.98 9.84 o 1 4 0 1027.42 999.78 10.29 o 2 4 0 6122.43 6176.93 46.53 o 3 4 0 8641.42 8737.08 67.81 o 4 4 0 1330.73 1294.44 14.51 o 5 4 0 11.81 15.96 5.91 o 6 4 0 1988.59 1929.57 21.98 o 7 4 0 804.63 817.68 15.72 o 8 4 0 9896.50 9924.22 88.08 o 9 4 0 2362.85 2206.48 34.61 o 10 4 0 12.92 23.06 24.19 o 11 4 0 13.74 -23.94 36.47 o 12 4 0 400.98 403.89 37.53 o 1 5 0 3356.25 3593.67 28.62 o 2 5 0 9684.10 10015.16 77.34 o 3 5 0 1635.84 1615.45 15.86 o 4 5 0 22413.84 21957.51 167.46 o 5 5 0 12359.13 12421.64 100.70 o 6 5 0 4204.06 4197.70 38.84 o 7 5 0 852.64 875.85 16.74 o 8 5 0 3405.58 3238.77 37.90 o 9 5 0 745.45 815.24 23.91 o 10 5 0 64.76 28.96 24.73 o 11 5 0 139.21 164.34 51.57 o 12 5 0 608.09 628.04 50.74 o 0 6 0 65118.34 65138.80 710.05 o 1 6 0 4682.27 4218.01 32.29 o 2 6 0 9297.84 9828.35 76.41 o 3 6 0 184.24 108.80 5.97 o 4 6 0 11686.05 11975.06 93.07 o 5 6 0 4930.27 5317.55 46.56 o 6 6 0 1031.67 1013.40 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o 7 9 0 310.25 377.43 17.25 o 8 9 0 5922.09 5607.25 61.70 o 9 9 0 1454.11 1470.74 39.88 o 10 9 0 259.07 368.35 41.46 o 11 9 0 497.90 526.33 65.02 o 0 10 0 7616.36 6968.26 85.17 o 1 10 0 444.59 395.40 9.99 o 2 10 0 43.40 49.11 8.14 o 3 10 0 1347.75 1289.58 18.86 o 4 10 0 15.72 33.17 12.59 o 5 10 0 18.21 24.16 11.06 o 6 10 0 6743.35 6749.71 66.49 o 7 10 0 101.02 110.72 14.68 o 8 10 0 453.60 543.69 22.61 o 9 10 0 1006.97 1008.02 36.19 o 10 10 0 53.13 57.62 29.99 o 1 11 0 4414.12 4217.41 41.07 o 2 11 0 606.38 596.08 22.63 o 3 11 0 17132.28 16690.70 146.90 o 4 11 0 190.23 198.28 13.34 o 5 11 0 2625.39 2557.97 31.94 o 6 11 0 1831.87 1974.11 32.37 o 7 11 0 18.29 34.32 16.90 o 8 11 0 4.12 20.88 19.43 o 9 11 0 834.38 885.73 51.58 o 10 11 0 361.24 441.83 38.73 o 0 12 0 11805.78 10919.01 142.97 o 1 12 0 35.74 13.10 9.86 o 2 12 0 3429.13 3294.63 38.62 o 3 12 0 218.72 231.67 13.30 o 4 12 0 279.67 275.73 13.27 o 5 12 0 426.03 424.53 17.28 o 6 12 0 331.07 300.77 18.42 o 7 12 0 50.14 109.49 18.32 o 8 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0 136.43 167.89 21.80 o 2 17 0 38.99 57.87 21.88 o 3 17 0 633.68 641.27 27.41 o 4 17 0 173.15 143.84 24.23 o 5 17 0 2454.61 2532.80 62.80 o 0 18 0 3703.28 3641.92 87.53 o 1 18 0 104.15 116.34 23.01 o 2 18 0 11.22 19.66 21.85 o 3 18 0 3.57 -21.59 22.91 o -11 0 1 129.45 205.72 38.94 o -9 0 1 3205.40 3119.73 57.09 o -7 0 1 709.39 633.64 20.07 o -5 0 1 5691.59 5563.37 69.42 o -3 0 1 61495.16 61023.85 725.45 o 3 0 1 419.10 447.91 17.30 o 5 0 1 6551.36 6861.69 92.95 o 7 0 1 4401.27 4298.02 62.90 o 9 0 1 531.25 586.69 36.74 o 11 0 1 1287.17 1333.52 81.04 o -12 1 1 122.95 182.67 42.92 o -11 1 1 116.05 121.68 28.19 o -10 1 1 206.84 184.74 17.93 o -9 1 1 1.59 -1.13 14.12 o -8 1 1 6781.42 6554.91 64.94 o -7 1 1 25143.80 25027.75 209.06 o -6 1 1 201.18 180.57 8.69 o -5 1 1 317.55 412.56 8.04 o -4 1 1 9208.09 8473.86 62.73 o -3 1 1 19226.32 20557.94 155.23 o 2 1 1 36922.62 27825.78 1020.45 o 3 1 1 15795.57 15651.19 117.58 o 4 1 1 3228.03 3447.21 28.71 o 5 1 1 3250.77 3307.32 28.63 o 6 1 1 6014.15 5769.00 49.51 o 7 1 1 8990.43 8731.05 73.25 o 8 1 1 3703.79 3645.09 44.50 o 9 1 1 94.48 80.41 13.91 o 10 1 1 1111.84 1044.62 27.87 o 11 1 1 883.86 773.75 46.89 o 12 1 1 4.85 7.83 41.43 o -12 2 1 51.94 46.60 31.14 o -11 2 1 31.84 5.34 29.01 o -10 2 1 3083.68 3066.55 41.96 o -9 2 1 368.84 397.03 17.04 o -8 2 1 24.62 47.03 12.46 o -7 2 1 1539.64 1502.55 19.73 o -6 2 1 22513.76 22985.43 172.97 o -5 2 1 11990.87 12125.89 92.63 o -4 2 1 2427.56 2218.00 19.94 o -3 2 1 26955.32 28213.10 212.13 o -2 2 1 17845.74 15941.12 447.68 o 2 2 1 4215.66 4573.26 49.62 o 3 2 1 7303.65 7498.59 57.59 o 4 2 1 171.08 275.55 8.76 o 5 2 1 14412.06 14268.67 108.76 o 6 2 1 10800.46 10886.96 84.77 o 7 2 1 5569.28 5525.60 49.58 o 8 2 1 8073.05 7846.40 71.95 o 9 2 1 109.39 118.56 15.82 o 10 2 1 1735.19 1658.14 37.67 o 11 2 1 198.75 225.91 30.84 o 12 2 1 161.12 144.50 44.05 o -12 3 1 0.18 24.67 33.27 o -11 3 1 2235.64 2252.01 121.56 o -10 3 1 133.42 82.46 22.37 o -9 3 1 2000.13 2115.70 32.35 o -8 3 1 1485.93 1536.56 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4665.52 54.06 o 8 8 1 112.36 119.81 15.72 o 9 8 1 24.25 31.69 20.54 o 10 8 1 2185.32 2035.88 52.28 o 11 8 1 14.17 -14.09 33.94 o -11 9 1 312.99 381.33 39.49 o -10 9 1 4.39 -46.26 46.26 o -9 9 1 141.41 132.01 26.05 o -8 9 1 235.10 215.15 16.26 o -7 9 1 19486.14 19624.56 186.02 o -6 9 1 43.99 56.01 11.39 o -5 9 1 11885.29 11570.15 105.69 o -4 9 1 0.72 5.94 9.21 o -3 9 1 4102.62 4169.32 41.80 o -2 9 1 601.47 657.34 11.30 o -1 9 1 4990.36 4816.97 43.80 o 0 9 1 2132.78 2054.37 21.78 o 1 9 1 1246.68 1244.60 15.11 o 2 9 1 7093.30 7291.99 58.11 o 3 9 1 66.89 31.87 7.35 o 4 9 1 105.81 83.88 9.17 o 5 9 1 11695.61 11943.62 109.23 o 6 9 1 593.44 624.96 16.55 o 7 9 1 1895.17 1962.66 29.98 o 8 9 1 877.70 818.39 21.98 o 9 9 1 1296.03 1336.66 40.02 o 10 9 1 353.93 358.45 31.77 o -10 10 1 359.61 406.58 32.16 o -9 10 1 102.42 91.29 25.09 o -8 10 1 187.74 219.76 18.92 o -7 10 1 3524.98 3758.43 47.96 o -6 10 1 3.23 20.08 11.74 o -5 10 1 36.66 54.79 11.09 o -4 10 1 16151.84 15827.25 141.64 o -3 10 1 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