#------------------------------------------------------------------------------ #$Date: 2018-02-08 10:04:42 +0200 (Thu, 08 Feb 2018) $ #$Revision: 206301 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/88/1548889.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_1548889 _cell_angle_alpha 90.000 _cell_angle_beta 115.732 _cell_angle_gamma 90.000 _cell_length_a 22.2914 _cell_length_b 14.1339 _cell_length_c 23.1869 _exptl_crystal_F_000 3600.00 _reflns_d_resolution_high 0.7483 _cod_data_source_file wm4072Isup2.hkl _cod_data_source_block I _shelx_title ' dal01 in I2/a C-N 50% besetzt' _shelx_refln_list_code 4 _shelx_f_calc_maximum 732.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 270411.31 227234.88 708.78 o 6 0 0 39599.67 42141.54 260.25 o 8 0 0 18599.29 22497.27 166.97 o 10 0 0 23559.87 23526.36 161.01 o 12 0 0 75461.49 79223.25 270.05 o 14 0 0 719.38 568.64 59.21 o 16 0 0 96.01 93.28 54.52 o 18 0 0 7472.70 6785.34 89.87 o 20 0 0 4202.48 3909.35 76.24 o 22 0 0 1367.04 1293.49 44.33 o 24 0 0 4323.08 4341.68 83.49 o 26 0 0 11350.85 11610.48 128.21 o 5 1 0 37639.26 36691.62 2470.50 o 7 1 0 8185.38 8279.69 284.53 o 9 1 0 13251.20 12671.08 411.04 o 11 1 0 3597.82 3557.33 104.57 o 13 1 0 148.86 125.61 39.30 o 15 1 0 1469.13 1337.71 45.75 o 17 1 0 2547.31 2391.00 51.38 o 19 1 0 1013.07 1131.55 44.23 o 21 1 0 2330.20 2268.20 48.34 o 23 1 0 5244.12 5346.70 66.64 o 25 1 0 98.78 80.56 28.62 o 0 2 0 47461.39 50272.45 333.52 o 2 2 0 9186.72 10333.49 234.70 o 4 2 0 172.32 831.45 69.00 o 6 2 0 18109.56 18044.96 293.90 o 8 2 0 234.85 218.15 54.52 o 10 2 0 227.33 209.01 38.36 o 12 2 0 12687.09 11308.78 510.28 o 14 2 0 826.06 716.01 32.96 o 16 2 0 7689.70 7583.07 56.44 o 18 2 0 15891.86 15718.07 89.21 o 20 2 0 189.86 226.30 31.22 o 22 2 0 36.08 17.01 32.14 o 24 2 0 0.64 -11.32 30.69 o 26 2 0 791.09 849.24 49.92 o 1 3 0 2755.31 2895.60 81.14 o 3 3 0 1487.39 1440.99 50.48 o 5 3 0 14038.11 12228.95 110.32 o 7 3 0 8048.73 7187.44 86.47 o 9 3 0 195.58 207.44 51.54 o 11 3 0 2351.73 2238.90 55.10 o 13 3 0 6264.60 6372.14 97.79 o 15 3 0 1079.43 1098.83 46.85 o 17 3 0 158.33 174.16 36.05 o 19 3 0 340.55 373.34 38.10 o 21 3 0 201.23 242.36 31.65 o 23 3 0 1001.38 863.82 58.78 o 25 3 0 693.70 685.78 48.56 o 0 4 0 7754.98 7454.08 97.97 o 2 4 0 253708.45 244048.77 11072.72 o 4 4 0 34196.27 32337.01 137.61 o 6 4 0 3790.73 3783.62 58.64 o 8 4 0 6493.17 6384.10 71.56 o 10 4 0 32608.01 31730.10 134.60 o 12 4 0 680.78 598.03 49.41 o 14 4 0 80.24 109.89 48.98 o 16 4 0 1295.59 1227.58 60.91 o 18 4 0 848.79 783.74 54.10 o 20 4 0 4.68 -19.59 41.74 o 22 4 0 2584.15 2812.96 65.60 o 24 4 0 4490.57 4460.52 76.24 o 26 4 0 14.89 4.69 58.78 o 1 5 0 21870.58 20733.60 959.45 o 3 5 0 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7 0 1965.97 1911.23 61.34 o 19 7 0 580.38 613.36 55.37 o 21 7 0 2763.77 2609.35 67.73 o 23 7 0 546.57 699.83 60.48 o 0 8 0 28193.09 30110.65 143.97 o 2 8 0 19905.84 19862.51 317.76 o 4 8 0 738.79 385.25 32.70 o 6 8 0 444.49 445.82 39.66 o 8 8 0 5371.77 4419.84 158.88 o 10 8 0 1.28 67.30 47.28 o 12 8 0 1197.96 1148.35 39.19 o 14 8 0 13420.34 13238.87 80.93 o 16 8 0 1042.56 1051.24 44.30 o 18 8 0 248.25 344.17 53.24 o 20 8 0 3883.09 3846.73 57.93 o 22 8 0 2264.02 2448.77 64.74 o 24 8 0 19.28 -48.56 57.50 o 1 9 0 13003.52 12724.68 156.11 o 3 9 0 6600.87 6565.49 124.38 o 5 9 0 11.99 35.41 29.41 o 7 9 0 8284.08 8365.34 58.61 o 9 9 0 0.85 -12.14 28.43 o 11 9 0 3347.97 3218.89 48.56 o 13 9 0 3003.29 2900.70 49.84 o 15 9 0 3736.12 3739.39 64.32 o 17 9 0 1989.33 2041.99 60.06 o 19 9 0 318.50 405.93 41.32 o 21 9 0 18.59 -48.13 57.08 o 23 9 0 94.10 -34.50 60.48 o 0 10 0 4221.02 4225.40 58.35 o 2 10 0 1315.87 1291.09 52.60 o 4 10 0 10495.54 10240.81 160.37 o 6 10 0 960.04 901.63 40.75 o 8 10 0 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7 13 0 1272.29 1189.15 43.50 o 9 13 0 1238.41 1228.83 33.29 o 11 13 0 112.00 109.04 37.52 o 13 13 0 39.78 137.58 57.50 o 15 13 0 25.08 19.59 44.30 o 17 13 0 85.01 95.84 59.63 o 19 13 0 348.36 307.96 43.02 o 0 14 0 3499.90 3339.85 67.73 o 2 14 0 3397.24 3326.73 43.12 o 4 14 0 854.09 943.18 39.15 o 6 14 0 548.21 568.49 33.64 o 8 14 0 142.89 144.50 34.51 o 10 14 0 1088.69 1149.10 45.24 o 12 14 0 4520.39 4487.36 72.41 o 14 14 0 4696.13 4648.79 72.41 o 16 14 0 101.93 138.01 56.23 o 1 15 0 0.98 8.15 51.54 o 3 15 0 2390.87 2322.79 45.36 o 5 15 0 53.87 42.18 48.13 o 7 15 0 1281.15 1199.92 39.83 o 9 15 0 101.36 65.62 28.45 o 11 15 0 62.27 106.23 47.53 o 13 15 0 561.75 579.71 61.34 o 15 15 0 11.51 -63.04 63.04 o 0 16 0 413.31 510.29 58.78 o 2 16 0 1037.86 1051.12 60.91 o 4 16 0 6625.23 6528.75 108.62 o 6 16 0 980.99 1074.57 36.52 o 8 16 0 20.70 1.63 31.55 o 10 16 0 45.50 -31.34 38.34 o 12 16 0 438.26 436.17 76.25 o 14 16 0 149.48 178.90 46.43 o 1 17 0 865.32 907.66 41.25 o 3 17 0 2.21 -33.66 33.66 o 5 17 0 40.08 8.40 32.02 o 7 17 0 21.21 30.63 53.24 o 9 17 0 64.90 64.89 33.80 o 11 17 0 79.69 68.05 47.67 o 0 18 0 296.35 173.36 60.91 o 2 18 0 1147.95 1189.13 165.48 o 4 18 0 324.55 363.43 41.28 o 6 18 0 402.86 477.34 40.71 o 8 18 0 27.53 24.15 30.78 o -26 1 1 663.15 618.48 35.12 o -24 1 1 299.13 364.35 29.04 o -22 1 1 1046.63 992.76 34.28 o -20 1 1 1701.83 1630.45 46.23 o -18 1 1 5429.44 5285.19 136.30 o -16 1 1 13259.29 13233.66 149.08 o -14 1 1 5440.24 5246.64 101.16 o -12 1 1 461.35 359.01 37.86 o -10 1 1 2657.35 2089.62 47.10 o -2 1 1 6798.88 5764.35 181.45 o 2 1 1 17764.18 19714.33 548.83 o 4 1 1 133724.75 140031.23 4681.72 o 6 1 1 105043.48 108189.76 285.91 o 8 1 1 12511.72 12682.43 146.95 o 10 1 1 48625.83 51696.58 1336.41 o 12 1 1 439.88 607.75 42.09 o 14 1 1 3178.99 2870.22 52.24 o 16 1 1 7268.72 7269.97 119.69 o 18 1 1 6615.24 6738.83 64.02 o 20 1 1 1845.29 1705.38 44.51 o 22 1 1 0.82 20.28 37.79 o 24 1 1 57.29 59.33 28.06 o 26 1 1 171.00 196.81 30.46 o -27 2 1 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