#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:11:40 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243991.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_2243991 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.7945 _cell_length_b 9.7945 _cell_length_c 9.7945 _exptl_crystal_F_000 609.00 _reflns_d_resolution_high 0.7341 _cod_data_source_file wm5625IIsup3.hkl _cod_data_source_block II _shelx_title ' z374 in P2(1)3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 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 -1 1 1 6556.81 6422.15 41.18 o 0 1 1 31.44 32.19 1.99 o 1 1 1 6611.11 6488.07 54.41 o 0 0 2 8.26 21.88 1.08 o 1 0 2 409.27 419.92 3.96 o -1 1 2 3149.48 3358.52 17.30 o 0 1 2 6143.76 6216.29 24.25 o 1 1 2 2752.99 2879.37 28.59 o -2 2 2 709.12 759.04 8.86 o -1 2 2 2468.87 2491.39 13.12 o 0 2 2 34.11 37.79 1.63 o 1 2 2 2551.73 2518.53 16.20 o 2 2 2 718.46 764.56 13.72 o 1 0 3 25804.12 26178.03 148.76 o 2 0 3 3030.24 3072.05 26.83 o -2 1 3 15666.29 15126.01 74.21 o -1 1 3 8441.16 8529.26 40.65 o 0 1 3 30140.51 30468.51 120.23 o 1 1 3 8677.11 8620.68 43.59 o 2 1 3 15704.62 15129.58 85.83 o -2 2 3 2122.06 2027.83 26.66 o -1 2 3 6860.93 6911.35 25.43 o 0 2 3 7105.59 7587.94 31.09 o 1 2 3 7001.63 7034.36 31.07 o 2 2 3 1964.17 1931.72 14.97 o -3 3 3 8090.05 8496.51 54.65 o -2 3 3 2262.50 2591.95 13.28 o -1 3 3 1149.17 1251.46 16.13 o 0 3 3 723.24 702.37 5.94 o 1 3 3 1358.17 1418.42 15.88 o 2 3 3 2150.83 2435.95 15.89 o 3 3 3 7754.92 8278.03 72.44 o 0 0 4 53.01 83.81 2.68 o 1 0 4 831.59 1174.28 13.29 o 2 0 4 2466.50 2203.71 14.28 o 3 0 4 6881.50 7057.25 25.75 o -3 1 4 3018.62 3002.84 16.38 o -2 1 4 577.34 650.20 9.37 o -1 1 4 213.81 216.83 5.69 o 0 1 4 472.18 493.36 3.89 o 1 1 4 245.33 257.01 7.48 o 2 1 4 561.23 619.37 7.49 o 3 1 4 3111.96 3083.64 13.74 o -3 2 4 8473.84 8642.57 41.58 o -2 2 4 7927.23 7837.33 34.47 o -1 2 4 839.44 902.87 5.61 o 0 2 4 212.53 283.68 3.18 o 1 2 4 640.63 630.73 7.50 o 2 2 4 7987.85 7945.71 57.49 o 3 2 4 8570.78 8629.01 35.88 o -3 3 4 1090.49 1077.22 6.55 o -2 3 4 291.67 286.95 4.39 o -1 3 4 4112.93 4112.00 22.65 o 0 3 4 8.56 31.27 1.12 o 1 3 4 4290.44 4346.63 21.02 o 2 3 4 292.28 294.84 4.55 o 3 3 4 1119.99 1116.56 9.89 o -4 4 4 9401.50 9325.65 75.76 o -3 4 4 549.41 505.13 4.13 o -2 4 4 407.66 366.29 3.89 o -1 4 4 10775.87 10543.38 39.60 o 0 4 4 2927.47 2847.68 26.50 o 1 4 4 10826.08 10707.74 45.82 o 2 4 4 449.46 408.32 5.13 o 3 4 4 662.04 611.81 7.39 o 4 4 4 9180.08 8786.69 148.63 o 1 0 5 723.65 836.17 5.67 o 2 0 5 1389.23 1421.50 8.95 o 3 0 5 504.82 547.95 4.76 o 4 0 5 197.27 174.78 3.28 o -4 1 5 944.24 894.77 9.54 o -3 1 5 2672.74 2728.32 12.89 o -2 1 5 564.82 610.98 4.52 o -1 1 5 345.47 400.43 5.96 o 0 1 5 34.46 42.55 1.34 o 1 1 5 277.26 299.96 8.10 o 2 1 5 589.17 616.91 5.32 o 3 1 5 2666.41 2699.25 17.21 o 4 1 5 1004.81 969.79 7.70 o -4 2 5 6481.39 6494.71 25.35 o -3 2 5 9468.27 9490.98 55.99 o -2 2 5 2312.12 2482.00 14.67 o -1 2 5 3620.29 3708.60 29.75 o 0 2 5 8820.28 9191.31 35.70 o 1 2 5 3727.42 3859.04 21.32 o 2 2 5 2357.27 2529.73 17.85 o 3 2 5 9225.68 9371.21 54.10 o 4 2 5 6558.65 6599.65 39.06 o -4 3 5 1805.79 1790.02 10.54 o -3 3 5 656.84 688.62 5.28 o -2 3 5 7226.51 7093.60 33.93 o -1 3 5 221.33 237.43 3.25 o 0 3 5 4823.97 4743.83 26.71 o 1 3 5 225.24 228.58 4.04 o 2 3 5 6946.77 6785.93 45.34 o 3 3 5 652.13 711.97 9.50 o 4 3 5 1715.70 1714.36 10.66 o -4 4 5 981.28 947.67 6.63 o -3 4 5 1920.00 1875.43 11.47 o -2 4 5 4382.10 4362.93 18.85 o -1 4 5 7233.07 7099.04 32.68 o 0 4 5 854.80 789.55 6.93 o 1 4 5 7084.79 6912.57 32.61 o 2 4 5 4634.48 4623.25 22.40 o 3 4 5 1932.09 1893.61 15.28 o 4 4 5 1038.24 977.40 13.33 o -5 5 5 8637.55 8408.86 60.42 o -4 5 5 2419.05 2398.53 18.03 o -3 5 5 1631.80 1653.37 9.66 o -2 5 5 1018.18 1015.78 7.33 o -1 5 5 756.39 743.56 6.34 o 0 5 5 2091.64 2017.40 11.67 o 1 5 5 774.46 760.51 6.35 o 2 5 5 1036.19 1032.70 7.13 o 3 5 5 1671.23 1671.74 13.55 o 4 5 5 2359.29 2282.58 20.23 o 5 5 5 8855.40 8923.20 107.69 o 0 0 6 3438.27 3184.49 25.73 o 1 0 6 8935.43 8793.03 50.64 o 2 0 6 1515.78 1569.92 10.48 o 3 0 6 2668.57 2614.73 17.97 o 4 0 6 2102.84 2118.09 11.89 o 5 0 6 2241.58 2162.50 13.81 o -5 1 6 559.77 506.68 5.39 o -4 1 6 1141.93 1139.49 8.84 o -3 1 6 10855.04 10618.85 43.40 o -2 1 6 2302.74 2396.14 18.98 o -1 1 6 6887.76 6857.81 36.65 o 0 1 6 8210.00 7898.98 31.29 o 1 1 6 7263.88 7298.54 28.31 o 2 1 6 2295.61 2380.02 13.47 o 3 1 6 10801.20 10620.27 46.85 o 4 1 6 1124.77 1143.90 11.15 o 5 1 6 569.65 532.94 6.07 o -5 2 6 30.90 33.22 1.90 o -4 2 6 3263.35 3261.29 18.70 o -3 2 6 2680.36 2666.22 20.21 o -2 2 6 4266.54 4271.57 28.15 o -1 2 6 3967.74 3877.54 20.00 o 0 2 6 3171.12 3035.64 18.88 o 1 2 6 3785.16 3781.48 23.57 o 2 2 6 4231.23 4231.09 21.48 o 3 2 6 2602.90 2634.85 15.42 o 4 2 6 3364.70 3364.93 19.73 o 5 2 6 60.85 62.37 2.11 o -5 3 6 1747.01 1682.35 14.42 o -4 3 6 1131.05 1132.46 8.16 o -3 3 6 1152.64 1174.25 8.75 o -2 3 6 2246.76 2239.05 11.59 o -1 3 6 620.61 620.32 6.14 o 0 3 6 10472.26 10783.86 54.32 o 1 3 6 642.45 637.09 7.84 o 2 3 6 2470.52 2463.04 21.74 o 3 3 6 1153.88 1177.93 8.94 o 4 3 6 940.71 987.76 8.69 o 5 3 6 1587.35 1488.60 16.22 o -5 4 6 2793.55 2820.13 20.34 o -4 4 6 709.15 687.05 6.52 o -3 4 6 455.24 466.05 5.33 o -2 4 6 918.54 865.54 6.29 o -1 4 6 2431.92 2416.71 14.03 o 0 4 6 801.85 813.29 6.09 o 1 4 6 2305.65 2380.83 15.93 o 2 4 6 1019.94 982.28 9.50 o 3 4 6 407.36 410.98 8.04 o 4 4 6 696.74 681.29 11.60 o 5 4 6 2685.45 2705.31 32.81 o -5 5 6 346.69 311.23 4.89 o -4 5 6 132.26 120.76 4.38 o -3 5 6 1051.60 1109.36 9.29 o -2 5 6 2316.00 2307.16 12.79 o -1 5 6 6541.52 6447.52 30.61 o 0 5 6 142.39 120.96 2.45 o 1 5 6 6320.89 6152.23 29.96 o 2 5 6 2213.03 2160.06 14.17 o 3 5 6 1147.16 1234.88 13.73 o 4 5 6 94.02 97.36 4.20 o 5 5 6 316.08 294.17 6.95 o -6 6 6 2303.86 2261.03 25.89 o -5 6 6 786.71 778.59 8.20 o -4 6 6 2286.08 2271.38 14.68 o -3 6 6 129.25 114.12 4.73 o -2 6 6 505.05 511.63 7.35 o -1 6 6 188.90 191.18 4.63 o 0 6 6 2347.57 2363.74 14.19 o 1 6 6 243.34 237.73 3.94 o 2 6 6 559.24 568.56 6.55 o 3 6 6 95.98 79.40 2.71 o 4 6 6 2242.18 2279.46 20.38 o 5 6 6 810.10 803.42 11.67 o 6 6 6 2497.06 2527.83 48.40 o 1 0 7 999.04 991.52 10.51 o 2 0 7 14.31 21.86 1.93 o 3 0 7 101.52 94.84 2.72 o 4 0 7 5889.15 6024.11 28.20 o 5 0 7 1133.03 1097.43 9.24 o 6 0 7 265.59 232.45 6.93 o -6 1 7 84.23 82.30 2.84 o -5 1 7 1479.41 1492.72 11.95 o -4 1 7 2032.82 2070.24 20.77 o -3 1 7 10770.97 10524.32 44.60 o -2 1 7 2506.61 2374.16 21.63 o -1 1 7 1289.45 1307.87 14.51 o 0 1 7 2622.56 2512.14 13.10 o 1 1 7 1262.58 1238.88 14.08 o 2 1 7 2683.50 2548.11 13.49 o 3 1 7 10617.61 10584.09 44.34 o 4 1 7 2295.26 2339.97 18.19 o 5 1 7 1420.87 1438.56 10.87 o 6 1 7 86.57 78.65 2.73 o -6 2 7 2152.97 2077.40 15.49 o -5 2 7 2934.95 2910.54 20.60 o -4 2 7 3833.76 3581.86 20.65 o -3 2 7 355.60 300.43 4.26 o -2 2 7 2579.48 2462.71 17.31 o -1 2 7 508.09 493.37 7.49 o 0 2 7 4357.08 4251.28 28.17 o 1 2 7 552.71 580.08 6.07 o 2 2 7 2689.02 2592.79 16.30 o 3 2 7 344.04 296.43 4.56 o 4 2 7 3953.93 3772.97 22.74 o 5 2 7 2990.47 3014.53 22.45 o 6 2 7 2200.65 2200.77 17.44 o -6 3 7 1449.29 1445.81 11.82 o -5 3 7 1624.96 1564.27 11.29 o -4 3 7 205.69 222.01 3.92 o -3 3 7 2708.04 2717.05 16.39 o -2 3 7 1211.18 1149.46 10.11 o -1 3 7 565.88 529.52 5.46 o 0 3 7 6139.72 5922.98 30.13 o 1 3 7 662.27 662.21 7.31 o 2 3 7 1231.80 1195.77 14.97 o 3 3 7 2886.85 2900.11 23.84 o 4 3 7 192.97 187.55 4.67 o 5 3 7 1606.72 1514.51 19.83 o 6 3 7 1509.47 1524.27 15.17 o -6 4 7 1082.29 1092.90 10.68 o -5 4 7 754.96 720.57 7.67 o -4 4 7 381.54 400.31 5.20 o -3 4 7 4102.55 4096.73 19.96 o -2 4 7 1475.79 1476.39 11.14 o -1 4 7 26.69 30.14 1.44 o 0 4 7 2884.62 2889.44 25.03 o 1 4 7 12.04 13.03 1.24 o 2 4 7 1488.59 1502.05 13.02 o 3 4 7 4270.17 4266.35 30.56 o 4 4 7 359.62 385.31 8.25 o 5 4 7 700.09 664.18 11.42 o 6 4 7 1070.02 1067.34 14.11 o -6 5 7 2304.30 2301.87 16.45 o -5 5 7 1224.97 1183.29 10.86 o -4 5 7 2328.61 2325.64 14.82 o -3 5 7 317.77 299.12 4.83 o -2 5 7 3350.10 3244.37 17.88 o -1 5 7 963.44 989.29 7.95 o 0 5 7 414.79 433.81 5.46 o 1 5 7 809.76 842.15 9.53 o 2 5 7 3269.37 3243.26 32.44 o 3 5 7 343.90 338.96 11.31 o 4 5 7 2269.29 2330.84 23.15 o 5 5 7 1274.17 1208.37 16.68 o 6 5 7 2345.37 2348.32 24.71 o -6 6 7 743.24 750.50 8.98 o -5 6 7 1022.36 997.92 10.18 o -4 6 7 1863.90 1888.73 13.96 o -3 6 7 1127.88 1101.33 9.98 o -2 6 7 1251.20 1277.29 12.15 o -1 6 7 1635.74 1635.44 14.95 o 0 6 7 872.01 862.57 7.66 o 1 6 7 1589.35 1563.30 14.80 o 2 6 7 1507.12 1545.71 21.09 o 3 6 7 1127.76 1147.02 13.45 o 4 6 7 1793.80 1836.71 19.49 o 5 6 7 973.49 937.26 16.48 o 6 6 7 698.21 718.66 13.16 o -7 7 7 2098.81 2182.94 34.81 o -6 7 7 278.26 260.97 5.69 o -5 7 7 44.44 39.59 2.36 o -4 7 7 294.05 286.11 8.15 o -3 7 7 291.42 287.01 5.99 o -2 7 7 498.78 487.50 6.46 o -1 7 7 901.01 855.30 9.52 o 0 7 7 2745.35 2640.53 17.60 o 1 7 7 949.62 930.44 11.00 o 2 7 7 542.58 536.63 9.14 o 3 7 7 360.82 374.50 9.54 o 4 7 7 252.45 256.32 6.65 o 5 7 7 48.72 50.45 3.55 o 6 7 7 288.16 268.20 7.78 o 7 7 7 2009.34 2063.51 38.83 o 0 0 8 2.47 4.87 1.49 o 1 0 8 114.65 100.34 2.80 o 2 0 8 3645.37 3523.81 32.17 o 3 0 8 895.16 949.89 9.97 o 4 0 8 1460.96 1438.18 13.87 o 5 0 8 57.58 62.24 2.71 o 6 0 8 1638.22 1587.53 13.48 o 7 0 8 4.00 3.70 1.55 o -7 1 8 2403.19 2364.25 18.02 o -6 1 8 4051.34 4051.90 25.30 o -5 1 8 17.84 17.08 1.84 o -4 1 8 2104.88 2067.96 15.18 o -3 1 8 3123.13 2973.21 19.34 o -2 1 8 859.83 855.11 11.21 o -1 1 8 1097.14 1029.33 7.73 o 0 1 8 241.43 236.90 3.76 o 1 1 8 996.64 919.79 8.43 o 2 1 8 825.95 815.56 7.68 o 3 1 8 3155.81 3024.04 17.32 o 4 1 8 2049.61 2022.53 13.50 o 5 1 8 22.26 22.75 1.63 o 6 1 8 3919.82 3950.64 28.47 o 7 1 8 2297.00 2282.87 17.95 o -7 2 8 495.52 469.26 7.42 o -6 2 8 3167.56 3219.73 22.22 o -5 2 8 914.34 900.99 10.03 o -4 2 8 1760.61 1729.70 14.22 o -3 2 8 294.34 295.75 4.91 o -2 2 8 5683.70 5723.45 39.39 o -1 2 8 228.09 192.38 3.41 o 0 2 8 4629.92 4423.87 33.64 o 1 2 8 228.40 179.09 3.49 o 2 2 8 5408.05 5466.98 32.88 o 3 2 8 347.02 356.88 6.22 o 4 2 8 1637.55 1569.28 14.22 o 5 2 8 949.77 920.45 9.81 o 6 2 8 3103.23 3164.49 22.26 o 7 2 8 563.61 537.91 9.29 o -7 3 8 764.40 748.82 9.62 o -6 3 8 440.47 441.13 8.44 o -5 3 8 1308.93 1283.97 12.00 o -4 3 8 763.31 770.73 7.95 o -3 3 8 1233.64 1236.38 10.43 o -2 3 8 600.59 632.21 8.29 o -1 3 8 1678.21 1721.01 14.34 o 0 3 8 31.87 26.96 1.78 o 1 3 8 1792.04 1894.53 13.79 o 2 3 8 643.72 688.84 9.21 o 3 3 8 1145.19 1175.56 14.43 o 4 3 8 844.83 901.73 12.61 o 5 3 8 1233.29 1237.84 13.56 o 6 3 8 451.40 456.91 8.18 o 7 3 8 798.17 779.53 13.78 o -7 4 8 215.25 218.35 5.32 o -6 4 8 787.67 800.68 10.32 o -5 4 8 2282.95 2226.07 17.85 o -4 4 8 1378.80 1413.41 10.76 o -3 4 8 4506.78 4538.88 23.98 o -2 4 8 2167.48 2174.99 14.36 o -1 4 8 565.20 588.62 7.14 o 0 4 8 30.32 34.89 1.74 o 1 4 8 542.93 542.01 6.90 o 2 4 8 2173.12 2169.58 18.21 o 3 4 8 4488.25 4521.95 33.75 o 4 4 8 1446.92 1467.52 17.97 o 5 4 8 2398.77 2317.91 26.77 o 6 4 8 774.92 795.84 14.03 o 7 4 8 245.69 254.86 7.98 o -7 5 8 1390.92 1408.76 14.21 o -6 5 8 1340.21 1325.46 13.42 o -5 5 8 1545.56 1529.97 13.95 o -4 5 8 529.48 514.63 6.81 o -3 5 8 857.97 830.75 8.45 o -2 5 8 1036.13 998.84 10.97 o -1 5 8 2533.49 2629.99 17.26 o 0 5 8 3086.38 3138.34 25.47 o 1 5 8 2618.38 2728.62 21.77 o 2 5 8 910.53 859.77 11.09 o 3 5 8 921.52 925.41 13.35 o 4 5 8 573.26 579.13 10.32 o 5 5 8 1494.03 1512.62 17.98 o 6 5 8 1446.35 1476.98 31.48 o 7 5 8 1349.76 1440.47 21.86 o -7 6 8 1365.01 1387.44 15.15 o -6 6 8 278.06 286.89 5.93 o -5 6 8 1207.73 1238.73 12.31 o -4 6 8 594.95 603.30 8.03 o -3 6 8 999.18 980.56 10.27 o -2 6 8 18.52 22.59 1.83 o -1 6 8 585.48 590.35 7.06 o 0 6 8 638.91 635.05 7.45 o 1 6 8 562.20 554.34 7.16 o 2 6 8 17.73 16.19 1.98 o 3 6 8 907.22 907.68 13.89 o 4 6 8 590.64 577.38 12.56 o 5 6 8 1315.77 1395.39 18.71 o 6 6 8 239.48 240.48 11.77 o 7 6 8 1397.75 1445.17 20.59 o -7 7 8 611.70 641.45 10.88 o -6 7 8 244.77 262.34 6.46 o -5 7 8 2306.01 2372.56 20.97 o -4 7 8 2356.19 2394.04 19.77 o -3 7 8 559.82 556.70 8.19 o -2 7 8 817.96 819.88 9.11 o -1 7 8 396.26 376.09 5.88 o 0 7 8 437.12 387.83 6.70 o 1 7 8 327.31 299.02 5.82 o 2 7 8 877.80 860.09 15.80 o 3 7 8 557.19 549.56 11.58 o 4 7 8 2321.09 2414.86 26.65 o 5 7 8 2210.10 2316.48 27.69 o 6 7 8 220.10 238.88 8.09 o 7 7 8 550.81 567.53 11.44 o -7 8 8 4.58 2.23 2.23 o -6 8 8 250.81 213.98 6.04 o -5 8 8 691.67 693.26 10.54 o -4 8 8 1025.26 1092.14 12.42 o -3 8 8 797.97 792.31 10.23 o -2 8 8 307.25 294.80 5.77 o -1 8 8 800.27 791.62 10.04 o 0 8 8 256.39 271.18 5.88 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