#------------------------------------------------------------------------------ #$Date: 2023-09-20 04:49:23 +0300 (Wed, 20 Sep 2023) $ #$Revision: 286430 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022865.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_2022865 _cell_angle_alpha 90.000 _cell_angle_beta 92.878 _cell_angle_gamma 90.000 _cell_length_a 17.3487 _cell_length_b 6.8937 _cell_length_c 12.1726 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8391 _cod_data_source_file wm5693Isup3.hkl _cod_data_source_block I _shelx_title ' 1.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.47 _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 2 0 0 4.20 0.85 3.13 o 3 0 0 18993.04 18937.38 172.51 o 4 0 0 31288.74 30551.13 262.69 o 5 0 0 2050.55 2131.82 35.98 o 6 0 0 646.95 657.68 23.74 o 7 0 0 12.75 26.51 13.48 o 8 0 0 12044.05 12331.19 141.61 o 9 0 0 171.34 277.72 23.35 o 10 0 0 150.67 113.86 20.41 o 11 0 0 2789.78 2726.66 57.81 o 12 0 0 1448.62 1473.41 42.30 o 13 0 0 1453.66 1405.43 43.59 o 14 0 0 2157.86 2163.10 69.84 o 15 0 0 4919.87 5156.82 101.63 o 16 0 0 1407.55 1561.02 64.94 o 17 0 0 505.32 364.39 56.57 o 18 0 0 544.57 681.04 65.18 o 19 0 0 698.74 687.96 75.50 o 20 0 0 553.48 455.32 97.71 o 1 1 0 40.83 66.99 4.63 o 2 1 0 12748.83 12517.19 80.87 o 3 1 0 6892.46 6625.64 42.57 o 4 1 0 2054.05 2024.91 21.04 o 5 1 0 1111.98 1062.23 18.05 o 6 1 0 1861.63 1690.12 21.33 o 7 1 0 34.81 23.33 8.70 o 8 1 0 3631.48 3898.47 40.71 o 9 1 0 38.16 13.92 10.43 o 10 1 0 1384.06 1302.48 30.76 o 11 1 0 68.07 71.16 17.85 o 12 1 0 1504.95 1585.51 33.02 o 13 1 0 556.14 567.77 26.86 o 14 1 0 82.53 57.86 20.10 o 15 1 0 19.08 6.98 20.46 o 16 1 0 81.69 58.01 23.38 o 17 1 0 992.41 1009.73 59.07 o 18 1 0 49.56 53.77 32.45 o 19 1 0 55.77 92.72 48.77 o 20 1 0 272.34 270.49 61.06 o 0 2 0 505.15 571.14 37.94 o 1 2 0 308.34 324.77 15.65 o 2 2 0 891.99 918.40 16.36 o 3 2 0 211.64 207.74 10.49 o 4 2 0 64.10 58.25 8.69 o 5 2 0 178.39 171.30 11.47 o 6 2 0 29.16 20.35 8.82 o 7 2 0 29.91 22.48 9.43 o 8 2 0 63.96 53.26 9.55 o 9 2 0 104.73 114.01 11.76 o 10 2 0 90.38 90.53 11.86 o 11 2 0 1.04 -3.65 11.11 o 12 2 0 107.04 89.71 17.98 o 13 2 0 154.66 170.45 22.08 o 14 2 0 1.53 -10.63 19.53 o 15 2 0 46.31 30.72 22.12 o 16 2 0 5.32 39.23 24.66 o 17 2 0 3.98 12.04 27.96 o 18 2 0 0.75 -30.09 30.09 o 19 2 0 1.83 11.40 36.40 o 20 2 0 0.58 -9.53 45.80 o 1 3 0 645.46 699.92 24.12 o 2 3 0 3373.38 3243.28 34.58 o 3 3 0 1577.22 1577.16 23.89 o 4 3 0 1333.96 1307.18 23.12 o 5 3 0 1017.85 976.35 20.99 o 6 3 0 2067.59 2034.93 29.51 o 7 3 0 74.42 63.53 12.47 o 8 3 0 2198.54 2339.87 35.10 o 9 3 0 80.24 49.93 12.84 o 10 3 0 1490.05 1535.18 34.13 o 11 3 0 0.21 -2.58 16.47 o 12 3 0 595.83 628.76 31.56 o 13 3 0 140.91 143.81 25.34 o 14 3 0 24.79 10.53 23.88 o 15 3 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0 631.52 590.03 42.52 o 13 5 0 827.67 730.43 47.93 o 14 5 0 240.39 223.92 43.26 o 15 5 0 56.85 100.80 39.44 o 16 5 0 26.25 22.78 37.34 o 0 6 0 151.27 154.56 31.46 o 1 6 0 238.42 277.74 23.03 o 2 6 0 167.53 167.53 21.11 o 3 6 0 0.24 -6.23 16.39 o 4 6 0 57.74 40.28 18.32 o 5 6 0 62.34 49.53 20.00 o 6 6 0 11.73 6.35 14.74 o 7 6 0 111.01 118.89 21.49 o 8 6 0 4.62 24.21 23.64 o 9 6 0 41.02 40.38 25.63 o 10 6 0 130.91 118.72 29.83 o 11 6 0 70.42 10.80 28.66 o 12 6 0 40.13 11.98 29.24 o 13 6 0 219.79 180.81 40.76 o 14 6 0 10.95 56.79 37.18 o 1 7 0 30.86 -17.89 17.89 o 2 7 0 654.82 745.85 32.99 o 3 7 0 121.13 119.93 24.26 o 4 7 0 396.66 346.77 33.68 o 5 7 0 257.18 187.65 29.04 o 6 7 0 299.95 307.45 36.13 o 7 7 0 41.78 20.22 33.58 o 8 7 0 251.52 217.19 26.12 o 9 7 0 4.62 -1.31 26.04 o 10 7 0 752.22 650.94 48.50 o 0 8 0 4370.20 4387.05 115.71 o 1 8 0 47.48 67.22 22.62 o 2 8 0 16.38 -3.91 21.71 o 3 8 0 239.83 196.42 30.44 o 4 8 0 606.75 679.51 48.20 o -20 1 1 29.27 -0.43 44.39 o -19 1 1 225.69 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1226.75 1300.40 55.07 o 16 1 1 2015.75 1924.40 54.31 o 17 1 1 248.19 176.35 31.42 o 18 1 1 196.77 226.41 36.33 o 19 1 1 501.20 450.93 62.01 o 20 1 1 189.85 171.32 49.24 o -20 2 1 193.62 244.99 53.47 o -19 2 1 662.91 805.09 57.08 o -18 2 1 616.32 587.11 49.60 o -17 2 1 714.20 678.33 44.68 o -16 2 1 659.49 668.95 38.18 o -15 2 1 154.49 191.50 25.88 o -14 2 1 403.07 349.32 27.64 o -13 2 1 177.19 187.89 20.49 o -12 2 1 3534.72 3578.98 52.13 o -11 2 1 2290.97 2347.06 38.50 o -10 2 1 0.93 1.93 12.15 o -9 2 1 10457.78 10470.80 89.45 o -8 2 1 3034.33 2963.12 37.67 o -7 2 1 1553.53 1679.28 25.14 o -6 2 1 673.40 662.82 16.84 o -5 2 1 6412.81 6050.96 47.98 o -4 2 1 1114.68 1064.22 17.43 o -3 2 1 56.47 62.67 8.08 o -2 2 1 4464.73 4353.63 38.71 o -1 2 1 9234.67 8905.69 67.56 o 0 2 1 50039.58 48590.17 320.65 o 1 2 1 10887.02 11021.01 80.56 o 2 2 1 1000.09 1036.86 17.40 o 3 2 1 2392.24 2302.12 24.94 o 4 2 1 54.98 74.56 8.74 o 5 2 1 1742.61 1720.32 25.67 o 6 2 1 2610.53 2536.29 27.54 o 7 2 1 11904.53 11712.42 90.04 o 8 2 1 1146.94 1411.44 31.09 o 9 2 1 367.73 393.30 18.02 o 10 2 1 3397.78 3413.51 48.40 o 11 2 1 875.52 833.00 25.24 o 12 2 1 153.95 144.66 19.68 o 13 2 1 2848.76 2982.90 55.45 o 14 2 1 189.37 164.28 23.98 o 15 2 1 2.27 -20.60 20.60 o 16 2 1 36.46 12.26 23.88 o 17 2 1 186.30 179.50 34.15 o 18 2 1 520.28 552.26 47.33 o 19 2 1 95.00 49.88 38.34 o -19 3 1 316.81 299.10 46.93 o -18 3 1 1039.89 894.54 65.18 o -17 3 1 239.70 207.18 36.55 o -16 3 1 441.16 346.46 37.90 o -15 3 1 679.84 719.06 41.18 o -14 3 1 2046.52 2127.81 54.33 o -13 3 1 636.56 709.45 39.56 o -12 3 1 77.73 42.79 20.22 o -11 3 1 1993.70 1964.07 40.53 o -10 3 1 1279.15 1244.98 31.82 o -9 3 1 1224.44 1292.92 28.37 o -8 3 1 1118.01 1175.79 25.32 o -7 3 1 3843.59 3722.64 42.28 o -6 3 1 2810.49 2803.40 34.44 o -5 3 1 14.25 7.15 9.62 o -4 3 1 1905.05 1913.28 26.64 o -3 3 1 1426.34 1323.56 22.27 o -2 3 1 123.14 139.05 10.38 o -1 3 1 181.82 233.01 14.78 o 0 3 1 696.18 671.46 19.23 o 1 3 1 3244.82 2982.24 37.69 o 2 3 1 474.03 435.16 14.50 o 3 3 1 2070.15 2063.94 26.78 o 4 3 1 954.74 891.19 19.99 o 5 3 1 3753.76 3632.42 39.82 o 6 3 1 1167.89 1165.45 24.09 o 7 3 1 627.92 573.96 18.45 o 8 3 1 707.79 640.33 18.99 o 9 3 1 3799.91 3977.15 51.45 o 10 3 1 132.25 153.18 18.62 o 11 3 1 441.03 417.08 37.14 o 12 3 1 314.82 297.17 28.51 o 13 3 1 412.06 407.35 30.94 o 14 3 1 5.27 -21.84 21.84 o 15 3 1 296.64 307.08 33.98 o 16 3 1 1462.31 1496.22 56.81 o 17 3 1 2.18 -15.47 28.26 o 18 3 1 56.40 85.07 38.10 o 19 3 1 571.16 538.96 59.22 o -18 4 1 2.29 -23.68 37.21 o -17 4 1 13.65 -19.61 38.69 o -16 4 1 102.29 80.39 38.09 o -15 4 1 93.13 96.27 36.56 o -14 4 1 172.16 124.66 32.41 o -13 4 1 336.07 278.96 34.87 o -12 4 1 18.92 9.45 22.95 o -11 4 1 132.40 122.42 23.39 o -10 4 1 223.22 194.63 23.43 o -9 4 1 26.40 13.56 16.69 o -8 4 1 1.63 0.03 13.38 o -7 4 1 8.78 8.90 11.65 o -6 4 1 3.13 -10.46 10.46 o -5 4 1 69.06 71.42 11.71 o -4 4 1 118.99 115.47 11.58 o -3 4 1 1.83 -4.23 8.69 o -2 4 1 74.52 74.87 11.19 o -1 4 1 80.02 90.39 11.07 o 0 4 1 23.24 30.17 9.78 o 1 4 1 2517.29 2561.96 35.27 o 2 4 1 1156.77 1204.57 25.91 o 3 4 1 12.20 10.08 8.96 o 4 4 1 590.16 687.51 19.84 o 5 4 1 564.00 546.17 23.95 o 6 4 1 250.12 273.89 17.19 o 7 4 1 12.16 -2.73 11.58 o 8 4 1 167.67 155.15 16.64 o 9 4 1 3.68 23.15 16.98 o 10 4 1 197.08 219.97 24.20 o 11 4 1 171.16 154.07 24.81 o 12 4 1 48.60 54.91 24.11 o 13 4 1 2.85 -21.42 24.07 o 14 4 1 221.70 218.86 34.09 o 15 4 1 52.15 56.86 29.24 o 16 4 1 86.05 50.11 33.52 o 17 4 1 116.02 102.47 48.62 o -16 5 1 710.68 600.25 54.41 o -15 5 1 239.63 180.58 41.80 o -14 5 1 1095.60 1031.64 55.68 o -13 5 1 151.30 110.35 31.83 o -12 5 1 53.47 60.24 28.37 o -11 5 1 403.17 316.33 35.43 o -10 5 1 21.39 35.49 24.28 o -9 5 1 211.57 182.02 27.97 o -8 5 1 284.22 278.21 25.62 o -7 5 1 457.85 388.97 22.34 o -6 5 1 293.66 274.70 18.56 o -5 5 1 8.86 22.38 11.24 o -4 5 1 867.81 848.87 23.27 o -3 5 1 621.70 592.68 25.27 o -2 5 1 68.11 68.51 15.05 o -1 5 1 452.94 492.89 25.14 o 0 5 1 643.64 664.89 28.76 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427.59 439.81 24.56 o 6 6 1 582.48 640.58 29.33 o 7 6 1 1805.45 1856.23 56.43 o 8 6 1 168.87 182.60 26.08 o 9 6 1 167.38 184.89 28.35 o 10 6 1 1225.61 1229.38 81.15 o 11 6 1 446.42 442.30 40.65 o 12 6 1 12.38 23.43 29.81 o 13 6 1 1551.61 1560.02 73.64 o -10 7 1 330.95 284.18 38.04 o -9 7 1 273.09 254.88 34.72 o -8 7 1 334.68 314.55 25.50 o -7 7 1 889.10 879.55 42.56 o -6 7 1 668.10 719.41 50.11 o -5 7 1 0.11 21.45 25.43 o -4 7 1 512.30 467.43 34.44 o -3 7 1 556.33 667.35 34.60 o -2 7 1 201.50 231.94 25.31 o -1 7 1 10.95 6.88 18.30 o 0 7 1 211.64 240.31 23.30 o 1 7 1 601.35 696.78 30.38 o 2 7 1 428.39 460.65 28.44 o 3 7 1 111.48 101.46 24.10 o 4 7 1 280.93 337.27 33.67 o 5 7 1 790.82 855.90 47.30 o 6 7 1 363.58 302.84 34.73 o 7 7 1 171.73 197.35 23.46 o 8 7 1 244.69 251.43 24.49 o 9 7 1 602.51 620.97 40.50 o 10 7 1 18.03 -27.40 27.40 o -4 8 1 25.61 60.52 31.60 o -3 8 1 1.06 13.07 27.74 o -2 8 1 10.62 -1.66 25.88 o -1 8 1 7.60 -10.34 23.26 o 0 8 1 142.94 99.60 25.66 o 1 8 1 307.86 293.09 29.00 o 2 8 1 223.61 186.72 31.26 o 3 8 1 4.76 -7.00 25.51 o 4 8 1 71.65 51.74 31.13 o -20 0 2 700.78 804.58 108.63 o -19 0 2 0.98 -36.59 64.29 o -18 0 2 1840.06 1985.23 114.43 o -17 0 2 770.89 858.43 98.75 o -16 0 2 81.44 119.09 49.18 o -15 0 2 0.23 36.43 29.25 o -14 0 2 5804.17 6203.28 113.55 o -13 0 2 1091.88 1080.86 41.13 o -12 0 2 1.88 -3.02 18.55 o -11 0 2 1889.09 1894.71 44.15 o -10 0 2 1917.04 1786.03 40.30 o -9 0 2 52.94 157.13 19.06 o -8 0 2 1.54 8.58 14.04 o -7 0 2 29.93 37.82 13.68 o -6 0 2 5479.25 5162.17 60.14 o -5 0 2 3253.27 3370.03 43.35 o -4 0 2 332.52 409.89 17.06 o -3 0 2 13075.55 13170.09 116.18 o -2 0 2 48699.19 49691.73 435.87 o -1 0 2 345.98 403.95 22.04 o 0 0 2 1757.18 1863.69 27.57 o 1 0 2 55277.80 58212.95 534.83 o 2 0 2 32948.29 33709.20 273.86 o 3 0 2 569.89 625.44 20.53 o 4 0 2 4360.50 4506.30 54.04 o 5 0 2 2422.87 2214.28 37.17 o 6 0 2 3005.82 2967.99 49.21 o 7 0 2 1127.86 1238.31 34.85 o 8 0 2 200.60 166.51 21.46 o 9 0 2 6619.89 6685.17 96.64 o 10 0 2 939.32 910.01 39.03 o 11 0 2 232.73 225.93 36.73 o 12 0 2 5453.39 5568.57 94.98 o 13 0 2 2139.06 2227.79 64.70 o 14 0 2 619.86 700.57 53.36 o 15 0 2 198.49 286.69 35.71 o 16 0 2 3049.78 3113.09 108.88 o 17 0 2 1583.88 1481.59 89.64 o 18 0 2 16.29 73.06 49.04 o 19 0 2 479.59 505.69 96.62 o 20 0 2 570.51 790.09 94.39 o -20 1 2 38.08 111.41 49.70 o -19 1 2 216.37 329.06 51.08 o -18 1 2 23.28 28.70 32.45 o -17 1 2 12.89 -11.93 28.01 o -16 1 2 742.13 729.77 43.48 o -15 1 2 104.38 117.88 23.48 o -14 1 2 103.49 88.75 19.68 o -13 1 2 20.75 23.69 15.99 o -12 1 2 444.66 436.38 23.60 o -11 1 2 582.63 562.30 21.39 o -10 1 2 214.15 258.70 15.86 o -9 1 2 508.24 521.47 18.81 o -8 1 2 2381.63 2288.69 30.63 o -7 1 2 1169.84 1093.50 21.67 o -6 1 2 493.89 554.74 15.81 o -5 1 2 495.66 458.87 13.51 o -4 1 2 3280.29 2990.09 29.54 o -3 1 2 3888.98 3850.57 33.94 o -2 1 2 72.40 84.79 8.78 o -1 1 2 5378.33 5356.30 37.38 o 0 1 2 5564.05 5625.20 37.41 o 1 1 2 2321.05 2412.68 21.09 o 2 1 2 204.94 214.46 10.23 o 3 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