#------------------------------------------------------------------------------ #$Date: 2021-08-07 07:31:41 +0300 (Sat, 07 Aug 2021) $ #$Revision: 267991 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243888.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_2243888 _cell_angle_alpha 90.000 _cell_angle_beta 99.181 _cell_angle_gamma 90.000 _cell_length_a 17.4362 _cell_length_b 7.2485 _cell_length_c 20.5951 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file wm5614Isup2.hkl _cod_data_source_block I _shelx_title ' AUF66_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 9171.68 8898.65 116.01 o 4 0 0 18778.89 17060.50 223.37 o 6 0 0 3661.31 3350.06 51.79 o 8 0 0 1.61 27.45 13.77 o 10 0 0 38.81 84.25 28.26 o 12 0 0 1404.11 1384.44 51.14 o 14 0 0 208.35 295.40 66.48 o 16 0 0 444.30 468.71 133.78 o 18 0 0 185.69 153.80 128.25 o 20 0 0 19.18 131.59 66.37 o 1 1 0 1528.55 1369.12 14.89 o 3 1 0 22616.21 21688.27 196.01 o 5 1 0 68.87 69.31 9.78 o 7 1 0 123.29 157.03 10.76 o 9 1 0 13.25 14.09 8.51 o 11 1 0 211.28 268.81 18.12 o 13 1 0 42.22 72.72 22.71 o 15 1 0 4.90 26.66 33.13 o 17 1 0 70.03 155.64 43.30 o 19 1 0 0.07 0.00 32.31 o 21 1 0 0.41 0.00 36.04 o 0 2 0 16315.79 15382.76 501.97 o 2 2 0 36233.91 36896.87 366.91 o 4 2 0 844.92 795.08 19.73 o 6 2 0 670.37 608.87 17.58 o 8 2 0 1745.27 1681.18 32.26 o 10 2 0 582.28 666.77 31.66 o 12 2 0 226.12 274.32 18.65 o 14 2 0 1571.32 1468.83 34.89 o 16 2 0 174.06 143.39 22.28 o 18 2 0 19.81 79.65 39.20 o 20 2 0 12.51 0.00 49.16 o 1 3 0 2022.09 2024.43 47.74 o 3 3 0 258.97 234.78 17.86 o 5 3 0 51.23 68.79 14.34 o 7 3 0 1001.47 1035.95 33.70 o 9 3 0 562.12 612.51 33.58 o 11 3 0 683.42 751.83 37.05 o 13 3 0 61.07 107.67 22.30 o 15 3 0 95.75 112.23 27.90 o 17 3 0 8.63 14.75 17.07 o 19 3 0 6.52 18.40 38.56 o 0 4 0 1929.54 2057.65 76.60 o 2 4 0 15.54 44.40 18.59 o 4 4 0 807.35 822.41 37.17 o 6 4 0 967.99 893.51 29.14 o 8 4 0 516.38 648.16 36.38 o 10 4 0 1038.05 990.87 61.49 o 12 4 0 469.09 445.17 35.90 o 14 4 0 0.40 5.77 29.29 o 16 4 0 193.95 204.71 28.32 o 18 4 0 8.61 1.49 20.66 o 1 5 0 17.22 17.47 24.14 o 3 5 0 7.44 6.46 23.15 o 5 5 0 48.63 33.01 26.26 o 7 5 0 719.64 752.16 42.42 o 9 5 0 36.59 66.91 26.19 o 11 5 0 0.16 0.00 21.37 o 13 5 0 263.72 265.41 32.60 o 15 5 0 4.52 18.74 27.77 o 17 5 0 105.93 107.63 28.41 o 0 6 0 0.04 17.29 40.41 o 2 6 0 161.64 102.68 32.26 o 4 6 0 0.79 0.00 26.96 o 6 6 0 65.37 34.88 28.35 o 8 6 0 31.78 46.67 41.07 o 10 6 0 435.39 442.93 37.09 o 12 6 0 249.62 283.05 34.59 o 14 6 0 8.18 84.66 39.32 o 1 7 0 6.27 24.82 28.89 o 3 7 0 44.50 76.96 33.44 o 5 7 0 1.12 2.98 29.79 o 7 7 0 1.69 12.47 29.18 o 9 7 0 61.30 39.47 29.25 o 0 8 0 7.22 111.60 51.02 o 2 8 0 35.87 52.07 30.64 o 4 8 0 17.91 40.37 31.36 o 6 8 0 1.28 0.00 29.31 o 8 8 0 90.36 114.73 36.65 o -21 1 1 1.71 0.00 33.68 o -19 1 1 130.70 138.88 44.06 o -17 1 1 45.77 99.19 38.71 o -15 1 1 217.22 233.28 20.15 o -13 1 1 229.77 277.96 22.56 o -11 1 1 714.47 734.29 28.70 o -9 1 1 6416.37 6370.33 129.50 o -7 1 1 190.23 256.57 12.22 o -5 1 1 754.28 801.90 16.98 o -3 1 1 1316.99 1293.00 19.48 o -1 1 1 167.32 185.83 6.37 o 1 1 1 13339.47 12533.26 113.46 o 3 1 1 2841.71 2631.27 28.70 o 5 1 1 612.71 729.43 13.95 o 7 1 1 141.90 191.70 10.90 o 9 1 1 4655.07 4600.71 64.61 o 11 1 1 536.33 653.04 59.77 o 13 1 1 411.78 462.89 68.88 o 15 1 1 37.16 53.01 46.77 o 17 1 1 118.48 108.72 64.08 o 19 1 1 11.05 28.25 34.94 o -20 2 1 11.74 0.00 34.32 o -18 2 1 38.31 48.00 22.88 o -16 2 1 25.30 25.27 15.88 o -14 2 1 28.55 52.21 38.13 o -12 2 1 143.49 150.62 22.29 o -10 2 1 601.49 635.96 21.94 o -8 2 1 1088.15 1093.62 27.21 o -6 2 1 17.85 21.66 9.37 o -4 2 1 2970.01 2870.87 33.54 o -2 2 1 91430.41 92490.40 1492.30 o 0 2 1 25472.11 24704.98 268.38 o 2 2 1 11864.10 11088.70 96.24 o 4 2 1 3756.76 3543.10 51.43 o 6 2 1 430.44 457.20 16.87 o 8 2 1 923.08 929.23 23.23 o 10 2 1 191.60 217.35 16.94 o 12 2 1 427.06 453.34 32.10 o 14 2 1 126.53 155.48 31.79 o 16 2 1 408.42 448.25 61.23 o 18 2 1 2.88 22.04 34.03 o 20 2 1 9.18 0.00 52.74 o -19 3 1 2.11 0.00 25.59 o -17 3 1 0.01 0.00 22.41 o -15 3 1 196.64 225.79 36.30 o -13 3 1 532.06 518.60 36.03 o -11 3 1 11.25 36.32 24.08 o -9 3 1 508.38 657.81 54.77 o -7 3 1 626.61 686.40 27.13 o -5 3 1 1939.94 1891.91 39.56 o -3 3 1 2888.42 2810.69 48.30 o -1 3 1 296.64 328.02 24.29 o 1 3 1 174.64 171.69 19.97 o 3 3 1 21.84 35.12 13.29 o 5 3 1 238.40 281.12 17.97 o 7 3 1 152.59 188.01 20.27 o 9 3 1 466.17 551.15 48.10 o 11 3 1 24.57 48.50 20.01 o 13 3 1 22.09 30.59 27.28 o 15 3 1 536.73 522.01 49.08 o 17 3 1 93.05 98.76 20.12 o 19 3 1 79.14 111.00 44.09 o -18 4 1 0.74 0.00 17.79 o -16 4 1 343.15 364.60 49.93 o -14 4 1 151.52 212.15 42.01 o -12 4 1 183.55 208.30 27.66 o -10 4 1 146.64 232.73 29.43 o -8 4 1 4.94 0.00 19.51 o -6 4 1 5.23 0.00 23.92 o -4 4 1 2229.08 2241.99 57.75 o -2 4 1 4284.28 4135.29 83.96 o 0 4 1 66.56 70.40 21.15 o 2 4 1 3151.42 2896.54 66.21 o 4 4 1 414.68 438.22 30.99 o 6 4 1 117.73 147.67 20.41 o 8 4 1 308.82 332.05 30.23 o 10 4 1 57.63 94.46 25.39 o 12 4 1 42.28 49.47 23.02 o 14 4 1 773.42 752.72 42.23 o 16 4 1 27.34 27.52 20.61 o 18 4 1 154.31 139.56 30.32 o -17 5 1 0.00 14.57 23.84 o -15 5 1 524.00 453.35 39.11 o -13 5 1 211.15 223.10 32.57 o -11 5 1 93.91 91.01 25.98 o -9 5 1 92.96 109.93 27.21 o -7 5 1 76.97 70.49 25.11 o -5 5 1 2.12 0.00 23.74 o -3 5 1 97.62 122.31 26.71 o -1 5 1 188.09 237.47 30.33 o 1 5 1 12.01 4.86 25.16 o 3 5 1 5.23 0.00 23.28 o 5 5 1 0.91 21.86 24.10 o 7 5 1 73.66 91.46 23.32 o 9 5 1 32.64 41.68 24.58 o 11 5 1 149.35 162.95 29.05 o 13 5 1 6.71 0.00 23.61 o 15 5 1 5.05 56.99 22.70 o 17 5 1 109.83 46.29 26.19 o -14 6 1 16.28 50.89 49.85 o -12 6 1 20.05 63.58 32.81 o -10 6 1 11.49 63.43 32.27 o -8 6 1 15.71 0.00 26.12 o -6 6 1 0.14 0.00 24.36 o -4 6 1 11.54 0.00 27.01 o -2 6 1 391.58 352.73 40.06 o 0 6 1 87.96 99.41 31.64 o 2 6 1 1.87 0.00 28.55 o 4 6 1 0.00 0.00 26.96 o 6 6 1 60.54 78.95 29.39 o 8 6 1 21.22 67.73 27.40 o 10 6 1 30.52 11.72 49.99 o 12 6 1 6.23 36.89 26.35 o 14 6 1 84.53 73.44 48.00 o -9 7 1 5.88 0.00 42.41 o -7 7 1 1.77 35.99 27.89 o -5 7 1 6.48 0.00 26.74 o -3 7 1 0.83 0.00 28.74 o -1 7 1 2.39 50.52 29.62 o 1 7 1 0.06 0.00 27.10 o 3 7 1 29.50 58.66 30.85 o 5 7 1 170.94 123.06 36.25 o 7 7 1 28.78 0.00 26.48 o 9 7 1 122.51 96.47 31.48 o 11 7 1 5.59 88.25 74.46 o 13 7 1 3.24 85.49 84.11 o -8 8 1 4.53 0.00 31.30 o -6 8 1 0.08 23.83 29.44 o -4 8 1 0.11 0.00 28.90 o -2 8 1 7.49 4.98 31.22 o 0 8 1 0.54 55.12 30.82 o 2 8 1 2.29 6.30 29.93 o 4 8 1 22.50 14.52 30.70 o 6 8 1 42.88 29.43 31.38 o 8 8 1 0.13 25.74 30.95 o -20 0 2 50.30 71.17 52.19 o -18 0 2 4.37 0.00 13.20 o -16 0 2 1120.38 993.04 48.04 o -14 0 2 1842.81 1673.19 49.58 o -12 0 2 3252.11 3086.57 69.27 o -10 0 2 186.62 200.35 20.49 o -8 0 2 12430.31 12737.33 274.30 o -6 0 2 4097.35 4114.64 80.86 o -4 0 2 12711.33 13022.91 175.34 o -2 0 2 678.91 678.26 12.94 o 0 0 2 19374.73 20096.64 384.23 o 2 0 2 76790.11 80621.84 2240.54 o 4 0 2 36.28 79.96 21.91 o 6 0 2 5867.47 5953.44 107.64 o 8 0 2 1662.15 1975.58 135.30 o 10 0 2 1008.82 1160.94 73.94 o 12 0 2 535.63 623.94 79.37 o 14 0 2 3248.20 2815.80 135.25 o 16 0 2 33.38 45.50 53.78 o 18 0 2 107.53 196.46 72.85 o 20 0 2 0.09 0.00 86.87 o -21 1 2 31.46 48.81 38.86 o -19 1 2 17.03 13.53 37.21 o -17 1 2 8.48 30.89 14.27 o -15 1 2 154.48 158.59 34.13 o -13 1 2 9.32 32.71 12.70 o -11 1 2 3026.96 2819.02 45.83 o -9 1 2 1288.96 1406.70 28.28 o -7 1 2 56.35 71.96 10.39 o -5 1 2 359.64 384.50 20.88 o -3 1 2 17144.36 16842.25 156.22 o -1 1 2 8209.50 7969.06 71.48 o 1 1 2 241.27 244.25 7.87 o 3 1 2 127.02 177.53 8.91 o 5 1 2 57.40 40.40 7.57 o 7 1 2 2657.68 2610.58 44.29 o 9 1 2 207.93 273.79 34.12 o 11 1 2 1222.66 1116.37 58.92 o 13 1 2 219.61 355.94 59.71 o 15 1 2 206.88 233.26 45.61 o 17 1 2 76.51 85.82 56.53 o 19 1 2 8.09 0.00 38.21 o -20 2 2 2.96 0.00 42.00 o -18 2 2 3.73 21.85 13.88 o -16 2 2 519.19 517.05 32.26 o -14 2 2 965.57 909.44 74.96 o -12 2 2 1195.18 1160.73 44.02 o -10 2 2 256.96 338.81 25.58 o -8 2 2 125.98 122.67 18.81 o -6 2 2 2379.74 2296.45 31.19 o -4 2 2 1464.53 1307.28 21.36 o -2 2 2 6777.46 6897.04 69.21 o 0 2 2 148556.63 161915.00 4483.39 o 2 2 2 905.86 887.47 15.67 o 4 2 2 1214.90 1070.83 21.40 o 6 2 2 219.86 251.97 13.85 o 8 2 2 2341.70 2587.78 43.25 o 10 2 2 1615.19 1615.10 32.35 o 12 2 2 116.03 124.36 20.39 o 14 2 2 367.14 375.28 55.74 o 16 2 2 414.61 435.98 95.62 o 18 2 2 24.09 0.00 49.96 o 20 2 2 55.44 75.35 56.33 o -19 3 2 14.06 3.86 23.23 o -17 3 2 10.75 0.00 16.94 o -15 3 2 473.86 476.51 41.12 o -13 3 2 154.54 147.39 25.69 o -11 3 2 861.22 862.78 37.65 o -9 3 2 894.92 908.63 35.64 o -7 3 2 399.20 511.79 29.90 o -5 3 2 1167.41 1036.85 32.28 o -3 3 2 4066.75 3898.92 61.10 o -1 3 2 3366.23 3304.75 65.51 o 1 3 2 277.42 288.44 22.55 o 3 3 2 0.47 1.33 9.71 o 5 3 2 522.17 559.70 22.15 o 7 3 2 1794.69 1722.73 42.05 o 9 3 2 794.97 803.85 40.34 o 11 3 2 42.80 62.11 33.09 o 13 3 2 374.93 394.01 31.66 o 15 3 2 366.26 386.99 43.08 o 17 3 2 129.78 112.49 46.15 o 19 3 2 28.13 9.08 67.67 o -18 4 2 3.41 16.60 26.92 o -16 4 2 94.48 97.05 25.72 o -14 4 2 124.19 161.71 26.75 o -12 4 2 123.67 129.80 26.55 o -10 4 2 207.85 193.69 28.54 o -8 4 2 10.66 8.14 19.94 o -6 4 2 7.07 0.00 15.69 o -4 4 2 2424.01 2256.31 55.10 o -2 4 2 20486.89 19537.14 296.63 o 0 4 2 713.94 707.84 34.56 o 2 4 2 515.33 544.11 40.02 o 4 4 2 511.34 550.35 29.52 o 6 4 2 139.06 183.29 21.82 o 8 4 2 144.57 150.12 24.50 o 10 4 2 946.51 1023.14 66.12 o 12 4 2 183.12 147.63 26.72 o 14 4 2 1.28 20.90 20.63 o 16 4 2 221.72 207.00 28.49 o 18 4 2 33.07 18.37 25.18 o -17 5 2 12.13 54.68 29.39 o -15 5 2 1.24 47.79 28.33 o -13 5 2 157.77 184.18 43.70 o -11 5 2 51.65 37.41 24.86 o -9 5 2 34.26 5.20 24.67 o -7 5 2 18.80 0.00 21.63 o -5 5 2 784.82 767.73 43.26 o -3 5 2 4.48 10.15 24.59 o -1 5 2 1.03 0.00 23.67 o 1 5 2 97.15 83.40 26.41 o 3 5 2 45.31 59.69 27.24 o 5 5 2 901.88 881.24 46.22 o 7 5 2 627.20 674.61 39.49 o 9 5 2 233.74 257.19 31.66 o 11 5 2 0.01 7.07 25.82 o 13 5 2 31.02 8.50 22.75 o 15 5 2 24.30 24.02 24.67 o 17 5 2 92.77 121.03 25.31 o -14 6 2 0.80 72.61 35.39 o -12 6 2 9.83 91.62 61.24 o -10 6 2 31.58 81.22 39.70 o -8 6 2 34.77 1.97 34.63 o -6 6 2 121.28 153.54 31.75 o -4 6 2 1705.71 1608.22 61.66 o -2 6 2 664.13 664.21 46.98 o 0 6 2 4.69 0.00 29.07 o 2 6 2 3.85 0.00 27.51 o 4 6 2 62.83 81.23 29.27 o 6 6 2 78.67 50.68 27.75 o 8 6 2 420.58 324.87 43.52 o 10 6 2 101.75 76.26 38.16 o 12 6 2 162.31 107.69 45.02 o 14 6 2 0.20 30.18 25.59 o -9 7 2 1.45 12.19 28.29 o -7 7 2 115.31 113.74 50.55 o -5 7 2 72.66 56.28 30.01 o -3 7 2 72.74 99.74 33.47 o -1 7 2 1.92 6.40 29.61 o 1 7 2 0.67 6.40 28.51 o 3 7 2 9.85 15.09 26.94 o 5 7 2 51.13 74.66 31.78 o 7 7 2 4.98 9.81 27.76 o 9 7 2 3.24 0.00 25.88 o -8 8 2 1.18 0.00 30.43 o -6 8 2 13.30 38.70 31.74 o -4 8 2 118.54 173.91 36.58 o -2 8 2 55.74 33.05 31.56 o 0 8 2 20.81 5.30 28.32 o 2 8 2 7.97 28.82 29.12 o 4 8 2 25.02 0.00 29.49 o 6 8 2 0.32 0.00 29.39 o 8 8 2 34.05 111.25 34.58 o -21 1 3 13.01 48.38 35.92 o -19 1 3 31.46 53.58 42.90 o -17 1 3 319.30 334.20 27.79 o -15 1 3 1622.92 1407.71 58.15 o -13 1 3 360.63 414.53 25.88 o -11 1 3 90.01 114.72 15.61 o -9 1 3 1961.56 2088.24 36.26 o -7 1 3 331.60 359.86 19.88 o -5 1 3 1493.27 1280.11 22.00 o -3 1 3 3.62 0.00 6.87 o -1 1 3 2980.66 2882.00 29.60 o 1 1 3 1918.99 1814.55 22.49 o 3 1 3 1212.49 990.76 16.17 o 5 1 3 6567.41 6593.70 62.16 o 7 1 3 814.67 861.80 45.04 o 9 1 3 0.24 34.03 23.09 o 11 1 3 526.21 634.62 53.06 o 13 1 3 681.55 887.36 68.96 o 15 1 3 464.94 584.90 59.88 o 17 1 3 231.94 299.75 50.66 o 19 1 3 11.60 0.00 40.20 o -20 2 3 0.82 0.00 15.55 o -18 2 3 34.26 21.58 17.80 o -16 2 3 296.42 320.59 29.13 o -14 2 3 17.65 52.05 19.60 o -12 2 3 0.03 7.40 21.39 o -10 2 3 2281.90 2218.56 50.00 o -8 2 3 516.84 600.27 26.22 o -6 2 3 916.35 834.68 18.55 o -4 2 3 1261.13 1158.15 20.91 o -2 2 3 7.99 0.00 8.53 o 0 2 3 16607.06 16926.12 142.97 o 2 2 3 2234.76 2179.32 29.09 o 4 2 3 1079.21 1037.22 23.92 o 6 2 3 633.20 690.25 27.87 o 8 2 3 5.07 0.00 14.53 o 10 2 3 1035.83 1141.23 30.36 o 12 2 3 290.72 432.03 88.58 o 14 2 3 1796.44 1610.80 77.83 o 16 2 3 6.05 66.64 40.78 o 18 2 3 146.91 166.11 50.01 o 20 2 3 2.22 24.35 42.23 o -19 3 3 84.94 77.23 29.29 o -17 3 3 28.16 46.56 19.98 o -15 3 3 678.78 657.09 45.57 o -13 3 3 507.83 555.31 38.13 o -11 3 3 624.73 722.25 46.18 o -9 3 3 56.47 53.19 19.85 o -7 3 3 28.35 12.30 16.06 o -5 3 3 2662.42 2737.50 56.14 o -3 3 3 15.00 5.28 13.57 o -1 3 3 70.30 94.03 13.60 o 1 3 3 4646.90 4402.53 67.19 o 3 3 3 1088.86 1045.21 40.27 o 5 3 3 342.84 361.15 21.41 o 7 3 3 24.59 54.83 16.49 o 9 3 3 262.30 309.09 25.40 o 11 3 3 23.90 48.00 19.30 o 13 3 3 3.66 27.22 16.80 o 15 3 3 34.57 48.39 33.91 o 17 3 3 59.86 35.07 33.58 o 19 3 3 11.83 35.71 63.29 o -18 4 3 111.53 93.09 23.08 o -16 4 3 0.02 0.00 20.33 o -14 4 3 316.07 310.93 32.94 o -12 4 3 29.63 30.87 25.87 o -10 4 3 103.80 133.59 26.56 o -8 4 3 96.70 42.97 21.69 o -6 4 3 1239.30 1198.92 35.79 o -4 4 3 1731.68 1618.67 45.87 o -2 4 3 21938.93 21487.85 324.13 o 0 4 3 1063.36 918.97 38.14 o 2 4 3 0.42 0.00 16.84 o 4 4 3 9.54 27.20 15.58 o 6 4 3 473.77 496.68 29.16 o 8 4 3 0.03 0.51 20.92 o 10 4 3 8.93 14.12 29.39 o 12 4 3 39.16 55.15 21.72 o 14 4 3 268.52 245.33 28.03 o 16 4 3 12.52 22.07 18.43 o 18 4 3 21.68 15.44 39.62 o -17 5 3 22.51 65.57 22.63 o -15 5 3 17.23 100.45 27.03 o -13 5 3 738.28 683.72 43.93 o -11 5 3 195.25 200.79 28.58 o -9 5 3 15.56 26.98 24.32 o -7 5 3 395.00 396.72 28.25 o -5 5 3 37.01 21.89 24.05 o -3 5 3 2.11 25.63 26.35 o -1 5 3 475.72 415.89 35.68 o 1 5 3 1.12 0.00 23.77 o 3 5 3 0.99 0.00 24.77 o 5 5 3 803.24 889.64 34.48 o 7 5 3 270.32 292.52 32.24 o 9 5 3 38.60 15.84 23.52 o 11 5 3 9.11 0.00 24.89 o 13 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