#------------------------------------------------------------------------------ #$Date: 2023-08-12 04:54:27 +0300 (Sat, 12 Aug 2023) $ #$Revision: 285640 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022833.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_2022833 _cell_angle_alpha 90.000 _cell_angle_beta 103.022 _cell_angle_gamma 90.000 _cell_length_a 12.6692 _cell_length_b 7.0967 _cell_length_c 22.3413 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file wm5689Isup2.hkl _cod_data_source_block I _shelx_title ' gvsu1122b_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.13 _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 2 0 0 145.43 112.78 33.71 o 4 0 0 12262.44 14726.01 903.76 o 6 0 0 9909.68 11181.32 726.52 o 8 0 0 5379.86 5034.06 703.60 o 10 0 0 768.13 823.40 48.78 o 12 0 0 1199.03 1337.81 85.57 o 14 0 0 347.61 304.57 49.65 o 1 1 0 51.73 42.32 7.23 o 3 1 0 23747.68 27367.96 936.90 o 5 1 0 2046.76 2023.14 126.91 o 7 1 0 2643.30 3270.23 197.61 o 9 1 0 4190.40 4188.92 88.34 o 11 1 0 43.44 53.15 16.53 o 13 1 0 2386.97 2461.37 98.62 o 15 1 0 766.91 768.23 46.07 o 2 2 0 43.07 24.57 7.47 o 4 2 0 1683.53 1673.83 68.48 o 6 2 0 284.75 235.11 51.34 o 8 2 0 89.44 159.97 51.94 o 10 2 0 2920.09 2728.05 71.90 o 12 2 0 813.65 794.01 33.59 o 14 2 0 189.72 166.73 25.07 o 1 3 0 627.43 482.97 55.91 o 3 3 0 20864.02 22031.76 1464.10 o 5 3 0 2309.20 2049.43 85.17 o 7 3 0 4314.61 4094.86 231.52 o 9 3 0 6510.05 6239.44 183.91 o 11 3 0 1192.50 1227.84 53.77 o 13 3 0 2184.18 2328.05 118.75 o 0 4 0 25249.42 27891.25 1170.81 o 2 4 0 2321.35 1965.76 92.94 o 4 4 0 5455.36 5161.81 249.77 o 6 4 0 6450.67 5710.83 191.21 o 8 4 0 10.78 11.22 16.06 o 10 4 0 3074.39 3084.34 118.97 o 12 4 0 2432.66 2562.53 173.29 o 14 4 0 23.63 17.02 11.65 o 1 5 0 470.97 456.89 32.58 o 3 5 0 877.50 977.67 39.77 o 5 5 0 353.49 349.42 26.30 o 7 5 0 556.90 472.89 29.87 o 9 5 0 204.25 207.25 47.20 o 11 5 0 50.40 53.28 26.76 o 13 5 0 7.18 7.77 9.58 o 0 6 0 3603.75 3492.74 190.64 o 2 6 0 118.75 132.02 24.23 o 4 6 0 198.00 245.69 23.52 o 6 6 0 1832.41 1713.29 104.69 o 8 6 0 2424.22 2629.47 109.94 o 10 6 0 1574.88 1596.87 112.59 o 1 7 0 517.83 583.78 62.06 o 3 7 0 6023.36 6352.40 230.30 o 5 7 0 772.28 747.43 173.94 o 7 7 0 2195.90 2517.24 166.94 o 9 7 0 1145.63 1146.14 79.64 o 0 8 0 1406.56 1363.32 101.93 o 2 8 0 141.03 101.30 47.24 o 4 8 0 48.10 60.38 41.50 o 6 8 0 1514.18 1426.17 92.28 o -14 1 1 349.90 346.27 23.54 o -12 1 1 2429.75 2459.92 69.47 o -10 1 1 1818.25 1936.43 53.62 o -8 1 1 5852.71 5758.30 247.64 o -6 1 1 12257.09 12772.40 624.10 o -4 1 1 30621.24 35642.71 1159.22 o -2 1 1 155.78 222.72 20.21 o 0 1 1 16306.98 17049.33 1004.34 o 2 1 1 4398.27 5148.25 159.80 o 4 1 1 1407.26 1419.54 115.07 o 6 1 1 6800.42 7469.80 363.69 o 8 1 1 722.39 706.17 88.97 o 10 1 1 2542.91 2510.14 66.47 o 12 1 1 1963.68 1991.81 59.33 o 14 1 1 2372.27 2631.61 121.38 o -15 2 1 904.24 759.35 61.24 o -13 2 1 5117.48 5277.55 197.67 o -11 2 1 1562.27 1625.34 51.54 o -9 2 1 7594.64 7604.76 178.09 o -7 2 1 5583.38 6000.35 310.72 o -5 2 1 1310.66 1300.76 65.46 o -3 2 1 5319.56 5318.53 195.49 o -1 2 1 15569.51 17434.61 1050.77 o 1 2 1 7445.84 7026.09 211.44 o 3 2 1 10107.68 10767.07 327.66 o 5 2 1 11753.15 12614.07 458.18 o 7 2 1 2343.29 2570.05 169.98 o 9 2 1 17424.31 17992.33 451.31 o 11 2 1 1217.55 1232.54 48.95 o 13 2 1 2785.90 3062.07 123.78 o 15 2 1 421.57 354.95 32.53 o -14 3 1 40.21 12.31 19.03 o -12 3 1 569.39 457.16 36.97 o -10 3 1 457.64 462.49 36.50 o -8 3 1 2689.99 2534.04 71.10 o -6 3 1 3714.54 3543.62 280.08 o -4 3 1 10718.80 11913.46 515.59 o -2 3 1 3.94 11.88 11.84 o 0 3 1 3213.13 3667.26 252.94 o 2 3 1 233.86 163.33 21.21 o 4 3 1 827.86 911.15 57.24 o 6 3 1 234.59 184.49 33.20 o 8 3 1 22.08 18.78 14.88 o 10 3 1 76.02 57.93 16.31 o 12 3 1 954.52 925.55 52.04 o 14 3 1 620.86 523.28 47.40 o -13 4 1 166.89 157.17 31.09 o -11 4 1 86.79 98.99 26.53 o -9 4 1 3146.36 2943.74 109.79 o -7 4 1 26.22 42.95 18.96 o -5 4 1 2372.57 2312.74 150.99 o -3 4 1 2228.95 2064.92 149.43 o -1 4 1 5812.17 6113.87 229.91 o 1 4 1 1197.21 1045.20 44.96 o 3 4 1 1539.64 1477.34 99.49 o 5 4 1 1419.68 1109.19 81.74 o 7 4 1 1354.93 1224.44 85.44 o 9 4 1 149.22 146.02 15.80 o 11 4 1 230.53 264.77 26.49 o 13 4 1 285.28 254.97 32.50 o -12 5 1 1235.46 1249.49 92.29 o -10 5 1 1713.51 1657.29 86.29 o -8 5 1 525.84 451.89 28.67 o -6 5 1 5056.45 4630.86 130.43 o -4 5 1 4130.03 4091.78 109.36 o -2 5 1 3504.14 3412.80 94.87 o 0 5 1 2979.96 2832.63 145.05 o 2 5 1 10356.52 10844.06 280.53 o 4 5 1 3775.70 3834.19 100.98 o 6 5 1 8000.95 8217.21 353.58 o 8 5 1 689.80 655.03 52.24 o 10 5 1 2463.95 2562.34 175.87 o 12 5 1 1638.23 1736.23 120.10 o -11 6 1 542.78 582.06 49.57 o -9 6 1 2093.13 2248.42 111.23 o -7 6 1 253.25 268.97 71.94 o -5 6 1 72.80 42.83 17.56 o -3 6 1 1129.61 1129.32 54.42 o -1 6 1 7049.79 7369.71 223.50 o 1 6 1 36.97 50.45 23.79 o 3 6 1 3965.22 3787.10 103.17 o 5 6 1 1525.92 1458.13 67.62 o 7 6 1 2425.80 2423.46 119.49 o 9 6 1 745.78 721.24 42.99 o 11 6 1 503.54 520.49 44.38 o -8 7 1 421.98 437.56 43.12 o -6 7 1 163.44 106.04 27.27 o -4 7 1 0.11 -16.44 19.70 o -2 7 1 34.08 39.62 23.52 o 0 7 1 390.33 304.17 66.73 o 2 7 1 75.56 67.88 27.57 o 4 7 1 567.52 427.00 41.05 o 6 7 1 0.22 -10.05 24.41 o 8 7 1 274.39 323.30 34.74 o -5 8 1 1857.27 1870.72 123.02 o -3 8 1 946.97 991.48 86.81 o -1 8 1 786.34 704.77 64.62 o 3 8 1 671.08 645.58 71.03 o 5 8 1 227.97 226.04 21.34 o -14 0 2 3170.76 2952.62 283.35 o -12 0 2 7214.83 7580.94 341.64 o -10 0 2 9929.84 10309.77 265.85 o -8 0 2 9832.82 10215.16 474.13 o -6 0 2 54.65 17.88 25.77 o -4 0 2 24707.77 28572.91 1192.64 o -2 0 2 8543.22 10397.05 359.15 o 0 0 2 46.14 49.97 14.09 o 2 0 2 3469.39 3679.57 240.40 o 4 0 2 20049.38 21481.01 1301.41 o 6 0 2 2871.11 3306.95 274.24 o 8 0 2 9254.26 8824.04 632.99 o 10 0 2 14983.12 15397.36 480.67 o 12 0 2 1543.80 1880.36 154.49 o 14 0 2 2371.48 2453.61 172.14 o -15 1 2 858.78 573.81 40.43 o -13 1 2 1203.73 1137.78 60.70 o -11 1 2 1680.26 1770.89 58.54 o -9 1 2 746.35 819.72 29.08 o -7 1 2 4934.13 5297.24 237.11 o -5 1 2 2146.92 2177.43 94.12 o -3 1 2 1569.56 1743.84 97.08 o -1 1 2 3505.70 3285.61 120.54 o 1 1 2 68713.59 70473.83 4109.26 o 3 1 2 6076.66 6428.65 236.81 o 5 1 2 15506.11 18186.41 646.71 o 7 1 2 1457.87 1345.97 118.27 o 9 1 2 3317.34 3394.61 82.60 o 11 1 2 672.33 634.87 37.08 o 13 1 2 305.44 344.86 41.47 o 15 1 2 66.69 56.60 12.11 o -14 2 2 284.39 252.22 18.42 o -12 2 2 124.90 97.03 20.09 o -10 2 2 37.41 54.51 14.15 o -8 2 2 2030.77 2105.89 121.32 o -6 2 2 847.15 791.73 77.58 o -4 2 2 2.30 6.40 21.18 o -2 2 2 5037.92 5448.73 295.00 o 0 2 2 14322.35 15354.99 651.79 o 2 2 2 13.96 13.83 17.08 o 4 2 2 308.49 296.02 28.69 o 6 2 2 164.58 235.40 43.75 o 8 2 2 1044.39 1067.36 43.45 o 10 2 2 12.21 9.28 13.33 o 12 2 2 11.51 20.82 20.99 o 14 2 2 225.06 228.94 26.45 o -15 3 2 264.21 179.25 20.75 o -13 3 2 1877.05 2090.84 88.88 o -11 3 2 1913.54 2059.07 64.65 o -9 3 2 3098.95 2845.93 69.93 o -7 3 2 4023.50 3979.07 328.58 o -5 3 2 9590.17 9874.96 464.58 o -3 3 2 7242.71 8239.85 367.06 o -1 3 2 4871.23 4858.68 235.17 o 1 3 2 18271.25 19315.97 819.67 o 3 3 2 1774.16 1459.69 62.30 o 5 3 2 14148.89 14059.87 432.44 o 7 3 2 4473.75 4212.93 112.34 o 9 3 2 40.12 47.95 15.84 o 11 3 2 2710.14 2896.38 92.86 o 13 3 2 2834.49 2632.96 177.51 o -14 4 2 3142.37 2483.54 157.56 o -12 4 2 283.97 327.83 50.80 o -10 4 2 4142.06 3836.72 151.54 o -8 4 2 8291.59 8021.08 226.02 o -6 4 2 2195.55 1927.03 73.13 o -4 4 2 2506.67 2506.34 155.66 o -2 4 2 7153.85 7615.31 274.49 o 0 4 2 4026.11 4119.74 157.74 o 2 4 2 1246.69 1019.78 61.56 o 4 4 2 2601.67 2422.44 138.42 o 6 4 2 1217.25 1023.28 294.33 o 8 4 2 7272.70 7591.76 240.64 o 10 4 2 2372.18 2524.27 126.28 o 12 4 2 637.05 675.35 66.09 o -13 5 2 39.28 30.44 14.99 o -11 5 2 199.88 215.57 48.92 o -9 5 2 212.76 197.81 20.96 o -7 5 2 1.73 7.10 22.70 o -5 5 2 0.86 -2.31 16.94 o -3 5 2 1.73 8.67 18.89 o -1 5 2 1579.92 1561.94 111.08 o 1 5 2 60.16 43.81 17.96 o 3 5 2 524.21 486.64 25.90 o 5 5 2 936.22 895.62 42.78 o 7 5 2 453.25 302.43 53.65 o 9 5 2 345.28 361.74 35.86 o 11 5 2 0.14 -14.60 22.10 o -10 6 2 496.25 457.91 46.77 o -8 6 2 577.26 539.25 56.80 o -6 6 2 511.81 555.16 38.56 o -4 6 2 3051.27 3148.10 111.29 o -2 6 2 3636.18 3705.21 160.95 o 0 6 2 2613.87 2629.26 248.08 o 2 6 2 1450.62 1315.59 62.58 o 4 6 2 3731.76 3706.79 152.20 o 6 6 2 425.77 317.87 55.82 o 8 6 2 521.39 538.14 34.99 o 10 6 2 772.71 765.82 62.85 o -9 7 2 767.19 869.63 65.31 o -5 7 2 4970.11 5488.25 201.74 o -3 7 2 1086.85 1125.38 59.37 o -1 7 2 1253.74 1361.67 116.89 o 1 7 2 3723.54 3962.26 198.32 o 3 7 2 1336.80 1430.46 156.25 o 5 7 2 877.02 1008.93 106.49 o 7 7 2 1569.71 1455.84 102.11 o 9 7 2 200.51 179.36 21.05 o -6 8 2 400.00 419.60 36.98 o -2 8 2 1508.63 1458.96 105.57 o 0 8 2 75.19 54.79 30.85 o 2 8 2 217.26 264.65 55.73 o 4 8 2 639.11 676.06 70.23 o -14 1 3 2072.36 1879.40 130.56 o -12 1 3 2595.27 2591.18 96.57 o -10 1 3 308.52 289.76 23.25 o -8 1 3 9277.11 9969.82 385.67 o -6 1 3 1325.32 1018.53 69.03 o -4 1 3 11044.45 12671.56 347.90 o -2 1 3 2670.79 3267.63 216.18 o 0 1 3 2548.78 2701.33 172.63 o 2 1 3 23283.72 23374.39 975.93 o 4 1 3 12050.33 13736.49 491.71 o 6 1 3 10480.17 11320.54 361.38 o 8 1 3 377.56 340.72 32.57 o 10 1 3 5690.27 5553.07 147.46 o 12 1 3 738.84 868.60 40.99 o 14 1 3 1800.98 1750.59 80.64 o -13 2 3 73.70 56.03 39.38 o -11 2 3 7007.95 7342.51 305.14 o -9 2 3 1498.87 1555.35 43.29 o -7 2 3 5133.74 5423.91 342.71 o -5 2 3 16684.81 17580.51 763.27 o -3 2 3 33728.40 39910.46 1461.39 o -1 2 3 37608.44 42313.33 1426.55 o 1 2 3 23704.35 24739.95 837.71 o 3 2 3 2976.78 2780.89 118.57 o 5 2 3 2263.54 2360.18 116.74 o 7 2 3 5050.01 4668.36 267.59 o 9 2 3 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10712.77 10982.38 342.10 o -6 5 3 1320.61 1274.42 49.45 o -4 5 3 4468.33 4503.31 127.84 o -2 5 3 1581.75 1500.18 60.87 o 0 5 3 6435.70 6834.70 858.56 o 2 5 3 2207.72 1970.85 61.42 o 4 5 3 5000.89 4325.57 177.22 o 6 5 3 2585.29 2517.21 131.85 o 8 5 3 2998.77 2896.33 139.31 o 10 5 3 1989.34 2003.67 143.44 o 12 5 3 1186.90 953.68 118.82 o -11 6 3 1222.60 1265.99 89.79 o -9 6 3 623.00 632.86 34.33 o -7 6 3 410.26 397.31 32.14 o -5 6 3 4879.24 4882.36 167.84 o -3 6 3 176.41 263.45 33.16 o -1 6 3 4198.73 4038.06 182.20 o 1 6 3 596.12 513.66 37.21 o 3 6 3 1616.50 1500.81 87.61 o 5 6 3 67.57 154.62 73.08 o 7 6 3 2148.69 2147.52 82.81 o 9 6 3 934.25 982.81 49.81 o -10 7 3 4.82 -8.60 10.52 o -8 7 3 35.89 31.51 22.46 o -6 7 3 182.59 177.40 22.32 o -4 7 3 692.21 734.05 45.99 o -2 7 3 377.64 367.68 44.56 o 0 7 3 48.26 5.03 46.28 o 2 7 3 367.83 218.32 75.59 o 4 7 3 8.29 23.29 68.69 o 6 7 3 2.62 5.46 17.89 o 8 7 3 401.65 412.10 30.07 o -7 8 3 367.40 360.58 30.12 o -3 8 3 966.77 954.13 75.13 o -1 8 3 970.25 959.83 80.24 o 1 8 3 664.89 707.42 77.08 o 3 8 3 443.69 621.93 69.80 o 5 8 3 1610.10 1672.88 118.30 o -16 0 4 2083.48 1275.86 86.00 o -14 0 4 2057.61 2095.52 90.23 o -12 0 4 2503.00 2639.76 114.00 o -10 0 4 8150.84 8543.18 318.84 o -8 0 4 774.23 717.85 124.25 o -6 0 4 7945.04 8495.49 385.79 o -4 0 4 12178.02 13231.93 466.26 o -2 0 4 47490.60 51600.92 3017.76 o 0 0 4 66.39 94.63 25.95 o 2 0 4 61549.93 64791.66 3795.71 o 4 0 4 2682.59 3075.24 239.04 o 6 0 4 33627.50 38123.21 2311.43 o 8 0 4 6594.80 6107.72 240.22 o 10 0 4 1534.33 1564.33 64.50 o 12 0 4 2417.65 2668.00 196.51 o 14 0 4 2080.84 1877.79 107.56 o -15 1 4 195.12 106.75 15.70 o -13 1 4 398.44 387.70 23.19 o -11 1 4 3038.02 3122.11 79.90 o -9 1 4 8540.09 8721.16 182.42 o -7 1 4 10523.25 11329.69 425.77 o -5 1 4 631.94 641.14 89.28 o -3 1 4 9900.20 10528.24 628.04 o -1 1 4 7873.90 8276.03 503.52 o 1 1 4 5686.94 5191.07 480.18 o 3 1 4 186.41 237.03 42.96 o 5 1 4 7959.10 9023.89 270.88 o 7 1 4 15.26 -26.10 52.39 o 9 1 4 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