#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:01:42 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271892 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243969.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_2243969 _cell_angle_alpha 90.000 _cell_angle_beta 98.240 _cell_angle_gamma 90.000 _cell_length_a 20.3825 _cell_length_b 7.7039 _cell_length_c 17.3078 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file tx2044Isup2.hkl _cod_data_source_block I _shelx_title ' st4ndx in P2(1)/c (superflip, orange block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.00 _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 3 0 0 32.58 21.13 8.47 o 4 0 0 5308.86 6021.04 121.29 o 5 0 0 30352.67 31541.53 1168.08 o 6 0 0 33483.25 31690.96 944.25 o 7 0 0 6339.93 6644.50 132.62 o 8 0 0 274.67 395.56 14.41 o 9 0 0 10490.76 10745.91 212.41 o 10 0 0 5791.32 5235.20 97.93 o 11 0 0 29793.53 29810.56 754.39 o 12 0 0 176.47 266.23 23.48 o 13 0 0 1988.37 1966.70 41.91 o 14 0 0 29.81 65.61 9.88 o 15 0 0 19752.05 19682.94 359.41 o 16 0 0 2359.63 2506.55 62.91 o 17 0 0 10371.82 10338.87 283.88 o 18 0 0 798.49 866.71 45.45 o 19 0 0 1479.48 1360.84 144.85 o 20 0 0 3474.94 3721.66 275.73 o 21 0 0 7807.72 8157.41 489.19 o 22 0 0 9.58 161.37 121.98 o 23 0 0 78.05 221.09 147.39 o 24 0 0 3700.70 3860.16 476.48 o 25 0 0 72.94 47.01 216.01 o 26 0 0 142.14 -41.93 135.96 o 1 1 0 964.60 674.94 16.63 o 2 1 0 14.90 58.13 9.29 o 3 1 0 2648.30 2337.54 34.38 o 4 1 0 187.62 209.58 11.11 o 5 1 0 55.89 70.69 9.24 o 6 1 0 5641.71 5185.21 72.90 o 7 1 0 6856.14 6795.50 101.40 o 8 1 0 20296.27 19789.74 294.15 o 9 1 0 90.23 56.48 8.80 o 10 1 0 652.14 628.20 15.60 o 11 1 0 10718.98 10283.04 137.02 o 12 1 0 852.23 711.55 23.29 o 13 1 0 5376.28 5217.97 71.99 o 14 1 0 1.73 -5.31 7.42 o 15 1 0 7114.07 7265.95 123.73 o 16 1 0 6.26 1.30 26.66 o 17 1 0 22048.01 22303.52 481.35 o 18 1 0 1.36 269.24 74.78 o 19 1 0 915.39 723.58 69.62 o 20 1 0 1115.56 1233.76 106.10 o 21 1 0 19.52 183.50 61.58 o 22 1 0 2979.68 2072.39 217.28 o 23 1 0 10.27 50.39 87.04 o 24 1 0 380.11 463.02 101.91 o 25 1 0 3.76 -30.38 94.03 o 26 1 0 1177.10 1178.81 121.98 o 0 2 0 523.18 559.06 41.45 o 1 2 0 234.19 258.46 16.03 o 2 2 0 19647.88 19365.70 319.60 o 3 2 0 2014.91 1859.32 30.28 o 4 2 0 44.41 40.77 13.78 o 5 2 0 11564.65 11459.74 151.45 o 6 2 0 4677.24 4209.85 68.31 o 7 2 0 5400.85 5653.51 90.26 o 8 2 0 11148.69 11712.29 185.97 o 9 2 0 331.34 299.06 16.84 o 10 2 0 1322.89 1246.75 30.56 o 11 2 0 4651.47 4204.22 67.68 o 12 2 0 24.64 36.63 22.34 o 13 2 0 2410.56 2363.58 45.52 o 14 2 0 1608.90 1501.19 29.53 o 15 2 0 297.72 280.51 11.65 o 16 2 0 455.72 454.23 23.11 o 17 2 0 3542.12 3460.98 97.81 o 18 2 0 187.65 203.33 25.16 o 19 2 0 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289.19 37.82 o 3 4 0 20.16 56.27 54.72 o 4 4 0 24289.32 24145.48 456.54 o 5 4 0 951.57 1197.10 39.73 o 6 4 0 9769.74 9835.09 184.23 o 7 4 0 2917.49 2868.39 89.89 o 8 4 0 8620.69 8879.58 168.34 o 9 4 0 5979.66 6148.28 108.87 o 10 4 0 4256.77 4302.40 88.46 o 11 4 0 7728.03 8186.54 147.70 o 12 4 0 364.71 332.28 26.13 o 13 4 0 142.75 139.45 25.38 o 14 4 0 604.34 626.20 41.86 o 15 4 0 8074.26 8181.91 186.15 o 16 4 0 516.98 580.66 46.40 o 17 4 0 947.84 848.06 52.68 o 18 4 0 5056.48 5069.70 159.10 o 19 4 0 1878.90 1756.89 77.78 o 20 4 0 1418.76 1280.01 102.29 o 21 4 0 3843.61 3937.99 192.25 o 22 4 0 603.29 466.87 86.20 o 23 4 0 24.00 178.79 87.18 o 24 4 0 2542.23 2494.30 217.64 o 1 5 0 194.85 233.78 45.61 o 2 5 0 12297.98 13402.51 303.71 o 3 5 0 89.57 39.32 41.17 o 4 5 0 1682.76 1642.23 48.31 o 5 5 0 1732.10 1619.93 51.17 o 6 5 0 709.71 508.81 37.25 o 7 5 0 8166.31 8112.17 155.78 o 8 5 0 778.06 703.99 43.58 o 9 5 0 3721.49 3792.34 132.83 o 10 5 0 975.57 908.87 56.23 o 11 5 0 277.01 232.05 35.27 o 12 5 0 12.96 84.05 27.16 o 13 5 0 245.24 207.83 30.85 o 14 5 0 3155.71 3282.82 82.94 o 15 5 0 4383.70 4307.62 117.22 o 16 5 0 43.08 159.21 36.23 o 17 5 0 67.04 133.32 30.48 o 18 5 0 362.84 422.23 56.03 o 19 5 0 2909.20 2807.24 94.45 o 20 5 0 404.23 232.70 51.28 o 21 5 0 345.03 307.01 78.68 o 22 5 0 710.57 847.91 148.03 o 0 6 0 14022.64 14726.78 451.96 o 1 6 0 144.56 181.30 47.21 o 2 6 0 29406.04 29164.37 615.22 o 3 6 0 3051.64 2987.00 79.32 o 4 6 0 5994.59 6041.38 153.20 o 5 6 0 1054.14 1073.31 49.01 o 6 6 0 57.71 35.83 25.78 o 7 6 0 2154.34 2058.26 69.83 o 8 6 0 2791.05 2932.97 113.26 o 9 6 0 3837.75 4115.05 102.83 o 10 6 0 2281.76 2354.37 69.28 o 11 6 0 89.37 153.05 27.64 o 12 6 0 1.07 -26.83 31.29 o 13 6 0 1981.67 2030.36 75.84 o 14 6 0 644.05 620.16 39.64 o 15 6 0 113.31 79.23 36.53 o 16 6 0 5.75 75.44 63.38 o 17 6 0 1596.56 1268.69 75.55 o 18 6 0 420.28 420.23 57.17 o 19 6 0 2226.47 2427.64 112.34 o 20 6 0 1282.09 1401.52 156.29 o 1 7 0 201.81 306.17 58.69 o 2 7 0 118.58 49.87 46.40 o 3 7 0 754.40 528.95 82.75 o 4 7 0 5250.32 5014.71 123.52 o 5 7 0 772.90 607.87 55.76 o 6 7 0 779.85 821.31 51.63 o 7 7 0 2050.92 2173.02 69.91 o 8 7 0 60.47 -46.04 46.04 o 9 7 0 3276.00 3365.63 95.23 o 10 7 0 539.67 514.10 68.10 o 11 7 0 4702.90 4893.72 140.28 o 12 7 0 279.53 329.24 44.33 o 13 7 0 9790.22 10024.84 252.94 o 14 7 0 34.67 22.60 32.41 o 15 7 0 2691.46 2585.47 105.69 o 16 7 0 164.26 109.81 57.11 o 17 7 0 1140.74 1143.84 72.64 o 18 7 0 856.71 911.20 78.69 o 0 8 0 501.79 406.37 96.33 o 1 8 0 14.74 84.38 46.96 o 2 8 0 506.43 511.66 44.43 o 3 8 0 1695.43 1710.94 76.31 o 4 8 0 1750.54 1646.73 89.45 o 5 8 0 1355.81 1583.01 85.76 o 6 8 0 470.91 398.91 46.79 o 7 8 0 288.71 195.29 38.96 o 8 8 0 4503.64 4586.65 129.43 o 9 8 0 643.19 651.97 58.18 o 10 8 0 64.03 187.89 46.59 o 11 8 0 368.13 399.08 59.16 o 12 8 0 15.40 122.44 52.27 o 13 8 0 6180.90 6545.31 205.25 o 14 8 0 155.66 183.65 38.12 o 15 8 0 854.48 986.41 96.83 o 1 9 0 1027.60 1200.27 83.24 o 2 9 0 16.19 56.41 63.67 o 3 9 0 22.40 -5.49 46.15 o 4 9 0 620.25 734.13 63.56 o 5 9 0 1710.15 1781.85 90.10 o 6 9 0 299.97 311.04 71.71 o 7 9 0 1806.25 1650.53 81.43 o 8 9 0 1009.21 1138.70 85.94 o 9 9 0 2274.90 2195.73 100.04 o 10 9 0 217.38 303.31 58.66 o 11 9 0 1258.79 1246.74 85.10 o 0 10 0 146.39 -24.23 104.83 o 1 10 0 597.31 625.25 98.85 o -26 1 1 696.25 564.89 84.98 o -24 1 1 51.21 -133.42 133.42 o -23 1 1 1.00 -43.85 69.46 o -22 1 1 2843.32 2645.53 162.90 o -21 1 1 45.09 105.46 74.97 o -20 1 1 216.66 93.17 88.15 o -19 1 1 1396.69 1287.86 117.23 o -18 1 1 7578.46 7295.96 190.30 o -17 1 1 2364.21 2346.25 82.39 o -16 1 1 25922.62 26611.14 441.19 o -15 1 1 3991.46 3887.54 79.86 o -14 1 1 4969.01 4889.32 113.93 o -13 1 1 258.19 290.70 18.12 o -12 1 1 2887.86 2563.11 51.66 o -11 1 1 1358.15 1517.56 33.80 o -10 1 1 11767.91 11234.64 180.62 o -9 1 1 1955.21 2162.63 46.27 o -8 1 1 2761.30 2294.24 36.12 o -7 1 1 13500.37 12459.01 168.48 o -6 1 1 1317.47 1149.27 17.57 o -5 1 1 83.49 127.18 10.69 o -4 1 1 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