#------------------------------------------------------------------------------ #$Date: 2019-12-27 22:38:03 +0200 (Fri, 27 Dec 2019) $ #$Revision: 246253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312025.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_2312025 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.7995 _cell_length_b 13.7995 _cell_length_c 13.7995 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.7838 _cod_data_source_file hb7735P4132sup3.hkl _cod_data_source_block P4132 _shelx_title ' shelxt_a.res in P4(1)32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+3/4, x+1/4, -z+1/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' '-x+3/4, -z+3/4, -y+3/4' 'x+1/4, -z+1/4, y+3/4' 'z+3/4, y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' '-z+1/4, y+3/4, x+1/4' '-z+3/4, -y+3/4, -x+3/4' 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 0 1 2 4090.98 4345.94 88.34 o 1 1 2 387.42 397.32 33.46 o 0 2 2 13405.07 14219.31 274.03 o 1 2 2 3240.91 3375.61 47.03 o 2 2 2 79674.88 78445.35 763.67 o 0 1 3 23465.64 22895.59 151.28 o 1 1 3 21320.57 21210.39 151.70 o -1 2 3 22149.06 22466.44 150.69 o 0 2 3 14408.70 14246.78 136.92 o 1 2 3 22341.85 22417.05 127.89 o 2 2 3 62110.30 60112.84 239.78 o 0 3 3 5202.31 5318.87 156.73 o 1 3 3 12575.28 11838.36 120.34 o 2 3 3 7170.98 8140.00 71.15 o 3 3 3 19788.77 21387.47 221.98 o 0 0 4 53486.28 57015.62 485.49 o 0 1 4 49153.90 50430.41 246.21 o 1 1 4 52047.55 53565.50 229.46 o -1 2 4 12758.40 12903.73 101.80 o 0 2 4 36098.57 35342.35 207.49 o 1 2 4 14267.73 14677.54 106.55 o 2 2 4 14069.21 12987.76 108.57 o -2 3 4 10335.57 11342.88 104.66 o -1 3 4 36901.70 36454.61 206.77 o 0 3 4 28115.94 28349.18 247.22 o 1 3 4 35508.11 34769.09 202.23 o 2 3 4 9350.74 10181.31 85.86 o 3 3 4 22055.80 21888.48 131.65 o 0 4 4 9283.32 8570.59 175.25 o 1 4 4 232.69 138.50 31.04 o 2 4 4 24777.31 25553.25 176.98 o 3 4 4 9146.71 8976.86 145.66 o 4 4 4 59910.81 60280.43 452.35 o 0 1 5 2154.94 1904.56 50.78 o 1 1 5 40497.34 38724.72 219.39 o -1 2 5 8285.92 8650.02 71.56 o 0 2 5 9999.88 10440.29 96.50 o 1 2 5 7171.45 7514.39 79.35 o 2 2 5 63233.58 64209.00 322.78 o -2 3 5 12055.81 11885.87 124.70 o -1 3 5 2996.85 2948.53 66.98 o 0 3 5 49.56 74.09 21.90 o 1 3 5 2590.61 2422.97 57.46 o 2 3 5 10379.75 10238.73 109.22 o 3 3 5 12199.04 11721.54 127.92 o -3 4 5 2303.76 2232.69 47.00 o -2 4 5 23911.29 24228.06 174.84 o -1 4 5 6033.55 5921.92 86.90 o 0 4 5 8431.81 8471.69 86.44 o 1 4 5 7211.64 7043.83 102.92 o 2 4 5 26225.11 26575.04 256.55 o 3 4 5 2875.86 2900.64 48.54 o 4 4 5 1894.31 1859.41 44.09 o 0 5 5 54189.43 55141.18 417.88 o 1 5 5 1220.24 1285.63 58.13 o 2 5 5 2201.29 2243.38 66.22 o 3 5 5 3715.64 3475.67 73.39 o 4 5 5 6720.70 6608.30 86.87 o 5 5 5 36448.51 35282.33 672.10 o 0 1 6 14286.37 13695.77 118.66 o 1 1 6 828.35 804.05 35.11 o -1 2 6 73216.33 72930.25 295.77 o 0 2 6 227.99 319.29 31.07 o 1 2 6 75297.10 74475.23 335.76 o 2 2 6 7392.73 8148.71 90.65 o -2 3 6 3238.95 3199.04 80.11 o -1 3 6 2465.91 2648.62 46.58 o 0 3 6 12311.78 11817.95 102.87 o 1 3 6 1315.60 1417.35 50.57 o 2 3 6 3624.01 3755.78 68.00 o 3 3 6 3494.69 3699.95 77.18 o -3 4 6 10705.12 10688.01 116.87 o -2 4 6 57058.60 57190.55 311.60 o -1 4 6 19821.53 19727.42 223.77 o 0 4 6 21246.18 20527.16 200.54 o 1 4 6 19927.30 19589.84 175.74 o 2 4 6 58545.32 57676.37 457.77 o 3 4 6 10031.71 9921.28 114.13 o 4 4 6 143.22 165.19 33.65 o -4 5 6 8063.20 7812.05 143.03 o -3 5 6 8629.96 8294.73 153.39 o -2 5 6 16276.39 16802.87 215.23 o -1 5 6 5819.12 5784.49 79.49 o 0 5 6 23134.62 23761.97 203.52 o 1 5 6 5950.87 5863.58 87.43 o 2 5 6 15642.01 15561.84 189.67 o 3 5 6 7151.58 7232.66 99.12 o 4 5 6 8968.13 9003.45 208.28 o 5 5 6 181.52 96.54 42.21 o 0 6 6 28730.02 28315.82 296.32 o 1 6 6 126.87 139.59 43.92 o 2 6 6 1047.53 1121.83 62.10 o 3 6 6 18402.76 19006.62 222.72 o 4 6 6 12593.96 12571.81 158.90 o 5 6 6 1858.15 1917.74 52.72 o 6 6 6 15.72 67.41 110.73 o 0 1 7 36762.50 38597.32 211.95 o 1 1 7 67493.82 67128.34 317.90 o -1 2 7 1594.96 1706.60 46.36 o 0 2 7 3147.63 3002.92 53.16 o 1 2 7 1219.77 1332.97 47.43 o 2 2 7 13029.37 12814.05 121.91 o -2 3 7 5366.94 5498.43 96.71 o -1 3 7 9073.25 9347.92 111.49 o 0 3 7 876.67 988.26 42.11 o 1 3 7 7903.35 8358.05 129.38 o 2 3 7 5255.21 5370.98 94.25 o 3 3 7 1224.66 1167.01 54.36 o -3 4 7 2051.01 2166.85 73.18 o -2 4 7 5452.17 5248.38 85.62 o -1 4 7 4966.20 4809.04 86.10 o 0 4 7 1615.12 1736.93 62.89 o 1 4 7 6309.08 6010.93 99.67 o 2 4 7 5758.68 5453.54 78.31 o 3 4 7 2904.49 2832.29 61.06 o 4 4 7 646.01 593.51 55.44 o -4 5 7 11586.49 11511.77 128.67 o -3 5 7 1887.83 1835.13 57.02 o -2 5 7 12190.00 12244.69 150.28 o -1 5 7 3067.49 3080.28 101.11 o 0 5 7 20390.06 19600.27 412.98 o 1 5 7 4208.68 4316.13 86.67 o 2 5 7 11618.87 11590.46 151.05 o 3 5 7 2392.91 2431.30 75.29 o 4 5 7 10673.16 10669.80 132.18 o 5 5 7 8556.07 8588.33 130.92 o -5 6 7 3098.33 2918.01 94.58 o -4 6 7 20491.38 20902.83 249.12 o -3 6 7 167.41 237.76 47.13 o -2 6 7 4223.00 4089.45 98.15 o -1 6 7 6358.06 6367.20 94.03 o 0 6 7 5244.06 5168.27 108.92 o 1 6 7 6947.36 7029.39 106.37 o 2 6 7 3670.75 3752.35 98.84 o 3 6 7 59.22 88.32 42.34 o 4 6 7 18275.03 17756.16 255.75 o 5 6 7 2862.31 2953.66 80.89 o 6 6 7 3659.20 3677.93 79.25 o 0 7 7 26852.79 26163.13 348.25 o 1 7 7 926.53 843.35 59.20 o 2 7 7 62.96 24.95 50.33 o 3 7 7 3543.81 3648.94 88.55 o 4 7 7 213.36 161.10 53.72 o 5 7 7 13818.31 14843.98 182.67 o 6 7 7 1556.43 1619.83 60.66 o 7 7 7 10153.69 9236.99 373.29 o 0 0 8 56974.99 54618.18 506.98 o 0 1 8 7775.33 7403.06 103.37 o 1 1 8 5437.86 5469.91 94.44 o -1 2 8 4241.51 4484.35 87.52 o 0 2 8 3393.78 3479.49 73.97 o 1 2 8 5968.96 6192.89 89.50 o 2 2 8 123.33 131.66 38.82 o -2 3 8 11319.03 10428.30 178.87 o -1 3 8 1366.11 1422.19 43.58 o 0 3 8 123.79 181.97 38.43 o 1 3 8 653.55 704.63 52.37 o 2 3 8 11754.36 11225.81 142.70 o 3 3 8 9246.10 9284.81 141.27 o -3 4 8 2473.75 2325.45 76.48 o -2 4 8 27524.76 27848.07 308.55 o -1 4 8 7390.88 7452.88 97.86 o 0 4 8 32058.26 31323.32 291.24 o 1 4 8 8528.29 8728.65 127.28 o 2 4 8 31224.29 31550.60 298.95 o 3 4 8 2927.82 2703.94 69.23 o 4 4 8 24.16 41.78 49.09 o -4 5 8 3367.93 3315.96 87.83 o -3 5 8 21402.89 21998.21 228.32 o -2 5 8 10658.28 10881.27 150.25 o -1 5 8 8041.53 7740.23 180.41 o 0 5 8 4353.06 4235.86 128.47 o 1 5 8 9292.67 8953.19 133.45 o 2 5 8 9634.08 9734.30 139.36 o 3 5 8 21684.24 22434.40 214.30 o 4 5 8 3004.56 2880.54 93.99 o 5 5 8 706.48 767.45 57.90 o -5 6 8 7699.50 7810.63 138.82 o -4 6 8 13344.08 13429.86 213.67 o -3 6 8 6896.12 6875.54 110.20 o -2 6 8 5726.13 5276.75 99.65 o -1 6 8 8982.05 8641.86 152.90 o 0 6 8 86.67 102.21 53.84 o 1 6 8 8466.22 8358.77 125.06 o 2 6 8 5694.58 5536.60 120.73 o 3 6 8 6852.76 7073.41 121.07 o 4 6 8 13798.53 13822.32 192.21 o 5 6 8 8416.15 8656.15 191.67 o 6 6 8 875.43 896.55 60.25 o -6 7 8 8439.50 8964.44 138.37 o -5 7 8 176.36 227.33 51.81 o -4 7 8 569.37 658.80 63.04 o -3 7 8 16095.03 15727.20 200.38 o -2 7 8 4276.30 4273.39 112.30 o -1 7 8 8439.33 7829.26 259.72 o 0 7 8 645.08 627.62 53.33 o 1 7 8 8512.99 8449.07 121.84 o 2 7 8 5390.08 5504.87 120.99 o 3 7 8 16600.19 16662.32 208.35 o 4 7 8 430.31 453.32 68.53 o 5 7 8 151.55 170.05 53.33 o 6 7 8 7185.40 7437.09 113.14 o 7 7 8 8673.79 8870.10 193.13 o 0 8 8 74498.02 72025.34 1259.80 o 1 8 8 83.13 118.87 48.74 o 2 8 8 4683.96 4785.41 116.31 o 3 8 8 3356.71 3511.56 105.01 o 4 8 8 6644.06 7056.91 144.24 o 5 8 8 1314.77 1731.66 77.72 o 6 8 8 54.86 63.09 76.71 o 7 8 8 1170.41 1018.75 99.69 o 8 8 8 20164.76 20160.80 868.97 o 0 1 9 5120.62 4802.79 95.84 o 1 1 9 58.41 1.54 48.57 o -1 2 9 3378.30 3454.11 85.08 o 0 2 9 7863.61 7515.27 104.50 o 1 2 9 3512.24 3711.62 92.40 o 2 2 9 34509.14 34662.27 304.57 o -2 3 9 1934.90 2045.18 63.34 o -1 3 9 18211.16 18216.67 176.54 o 0 3 9 12463.92 12380.55 143.87 o 1 3 9 16790.73 16596.58 277.73 o 2 3 9 1745.55 1849.14 74.88 o 3 3 9 1099.49 850.90 76.81 o -3 4 9 2024.13 2146.87 86.42 o -2 4 9 1675.38 1577.78 96.82 o -1 4 9 16860.36 17008.93 201.50 o 0 4 9 2163.54 2154.75 67.34 o 1 4 9 14918.19 15111.95 215.88 o 2 4 9 1875.58 1884.43 80.14 o 3 4 9 2780.90 2740.55 83.54 o 4 4 9 178.70 199.26 65.88 o -4 5 9 9146.52 9063.32 201.07 o -3 5 9 7624.69 7651.69 160.61 o -2 5 9 3901.50 3913.97 115.41 o -1 5 9 956.79 895.36 69.63 o 0 5 9 82.71 83.80 61.08 o 1 5 9 1380.45 1366.57 66.64 o 2 5 9 3989.75 4040.26 90.90 o 3 5 9 6926.83 6838.94 120.32 o 4 5 9 9567.18 9288.90 175.47 o 5 5 9 4456.44 4844.43 110.10 o -5 6 9 698.56 701.06 51.94 o -4 6 9 4630.82 4710.68 140.60 o -3 6 9 8368.47 7877.78 184.91 o -2 6 9 2469.11 2319.64 89.68 o -1 6 9 4385.97 4341.37 105.16 o 0 6 9 5024.50 5243.83 149.00 o 1 6 9 5129.74 5092.15 98.75 o 2 6 9 2324.36 2278.91 90.51 o 3 6 9 7767.35 7809.49 137.66 o 4 6 9 4556.98 4806.52 194.78 o 5 6 9 413.52 319.56 67.09 o 6 6 9 4314.26 3954.43 204.24 o -6 7 9 381.64 472.03 105.46 o -5 7 9 1580.91 1530.35 94.08 o -4 7 9 6481.63 6529.87 206.64 o -3 7 9 7387.55 7665.08 138.09 o -2 7 9 4784.34 4719.18 119.60 o -1 7 9 224.01 185.67 40.92 o 0 7 9 860.57 920.31 64.59 o 1 7 9 339.81 332.14 57.56 o 2 7 9 4208.82 4133.34 117.13 o 3 7 9 7435.23 8063.86 146.89 o 4 7 9 6742.59 6820.44 207.08 o 5 7 9 1795.59 1615.94 93.82 o 6 7 9 444.46 362.28 103.03 o 7 7 9 920.61 1128.47 100.75 o -7 8 9 3264.60 3266.83 136.12 o -6 8 9 4013.07 3997.04 185.33 o -5 8 9 642.25 838.45 79.84 o -4 8 9 5629.78 5548.16 152.35 o -3 8 9 2850.30 2923.81 113.32 o -2 8 9 1314.05 1115.60 98.67 o -1 8 9 1517.85 1522.23 91.72 o 0 8 9 120.75 156.11 53.43 o 1 8 9 1355.01 1440.73 82.07 o 2 8 9 910.91 793.69 77.83 o 3 8 9 2652.89 2717.75 92.26 o 4 8 9 5064.68 5102.49 130.25 o 5 8 9 1466.06 1566.05 93.63 o 6 8 9 3816.01 3350.89 146.84 o 7 8 9 2667.03 2822.46 133.02 o 8 8 9 90.30 196.89 93.59 o 0 9 9 5841.87 5442.87 209.55 o 1 9 9 713.08 789.97 84.91 o 2 9 9 2742.59 2638.84 102.05 o 3 9 9 200.57 434.50 74.91 o 4 9 9 5967.87 6018.37 162.16 o 5 9 9 2315.20 2132.22 129.51 o 6 9 9 139.98 129.53 122.38 o 7 9 9 2648.09 2952.22 136.98 o 8 9 9 24.87 151.02 92.07 o 9 9 9 3059.59 3144.76 342.42 o 0 1 10 328.88 406.44 56.10 o 1 1 10 2492.15 2514.22 97.22 o -1 2 10 24717.16 24192.29 256.81 o 0 2 10 31.07 63.55 56.32 o 1 2 10 23786.12 23192.09 211.47 o 2 2 10 5366.36 5541.26 127.41 o -2 3 10 3634.95 3484.87 88.34 o -1 3 10 3197.49 3206.70 98.65 o 0 3 10 17.63 -23.64 49.29 o 1 3 10 3068.09 2994.74 101.14 o 2 3 10 3732.24 3432.51 119.15 o 3 3 10 3264.64 3369.14 121.42 o -3 4 10 3865.41 4082.16 143.00 o -2 4 10 15154.55 14760.04 276.02 o -1 4 10 2469.52 2215.24 72.90 o 0 4 10 20913.54 20523.49 341.48 o 1 4 10 2567.09 2515.40 91.54 o 2 4 10 15862.19 15100.02 236.19 o 3 4 10 3421.86 3341.61 103.61 o 4 4 10 5045.66 5003.17 160.30 o -4 5 10 1006.64 836.41 96.92 o -3 5 10 792.73 862.52 84.00 o -2 5 10 7545.84 7321.55 182.22 o -1 5 10 778.95 774.18 72.61 o 0 5 10 21302.42 21794.82 278.36 o 1 5 10 887.84 876.80 78.54 o 2 5 10 6487.01 6077.42 150.73 o 3 5 10 641.44 549.84 64.16 o 4 5 10 1351.77 1251.20 88.05 o 5 5 10 4511.30 4644.91 126.56 o -5 6 10 6133.35 5895.64 184.90 o -4 6 10 9273.48 9257.68 270.28 o -3 6 10 9871.89 9869.56 205.94 o -2 6 10 121.71 176.88 52.35 o -1 6 10 3115.52 3282.69 109.35 o 0 6 10 193.28 188.29 38.62 o 1 6 10 2369.79 2437.80 118.76 o 2 6 10 139.13 220.84 66.16 o 3 6 10 9146.79 9302.05 275.92 o 4 6 10 9290.08 9436.94 179.63 o 5 6 10 5554.84 5293.67 181.97 o 6 6 10 224.75 152.58 94.96 o -6 7 10 9524.10 9236.68 459.49 o -5 7 10 472.87 484.74 105.77 o -4 7 10 975.40 1219.09 157.80 o -3 7 10 2957.37 2846.79 161.81 o -2 7 10 5909.67 5914.24 134.25 o -1 7 10 1311.13 1385.76 67.19 o 0 7 10 804.05 840.74 62.59 o 1 7 10 1740.54 1834.41 92.40 o 2 7 10 5210.57 5547.98 139.08 o 3 7 10 2612.30 2692.51 127.12 o 4 7 10 738.14 722.78 101.44 o 5 7 10 808.55 737.76 100.63 o 6 7 10 9187.77 8684.36 221.53 o 7 7 10 624.17 483.64 120.61 o -7 8 10 1340.10 1236.93 125.73 o -6 8 10 9.71 -46.44 114.05 o -5 8 10 499.73 641.49 86.65 o -4 8 10 6634.20 6572.67 186.40 o -3 8 10 5816.96 5539.16 172.76 o -2 8 10 149.27 54.50 97.15 o -1 8 10 36.18 -71.85 85.27 o 0 8 10 134.60 199.46 52.66 o 1 8 10 65.24 17.10 57.57 o 2 8 10 166.96 246.52 75.47 o 3 8 10 5549.53 5445.99 168.34 o 4 8 10 7607.31 8023.71 220.93 o 5 8 10 454.69 310.80 111.32 o 6 8 10 11.40 -117.96 100.36 o 7 8 10 1035.20 988.64 113.00 o 8 8 10 455.01 580.31 116.89 o -8 9 10 767.06 1093.91 113.71 o -7 9 10 1159.75 1384.40 112.97 o -6 9 10 8456.30 8415.93 327.22 o -5 9 10 1300.70 1117.44 157.89 o -4 9 10 1618.24 1680.86 129.47 o -3 9 10 758.38 600.88 102.39 o -2 9 10 7997.05 7911.13 325.25 o -1 9 10 1035.92 1003.53 87.72 o 0 9 10 7.84 8.55 73.06 o 1 9 10 1256.44 1264.30 95.21 o 2 9 10 8465.28 8697.71 215.57 o 3 9 10 740.60 880.81 91.49 o 4 9 10 1680.85 1902.92 101.39 o 5 9 10 1257.05 1192.59 146.21 o 6 9 10 9628.82 9420.57 236.00 o 7 9 10 1042.77 1238.50 125.14 o 8 9 10 756.38 815.53 124.27 o 9 9 10 6.83 148.21 99.93 o 0 10 10 537.03 558.75 123.71 o 1 10 10 12146.41 12913.77 263.46 o 2 10 10 1190.77 1088.90 111.35 o 3 10 10 3148.82 2754.06 141.11 o 4 10 10 427.59 590.57 112.55 o 5 10 10 1565.78 1498.40 174.17 o 6 10 10 1685.99 1346.57 147.04 o 7 10 10 6811.89 6512.51 228.69 o 8 10 10 46.00 213.13 118.90 o 9 10 10 2794.68 3117.11 153.45 o 10 10 10 1183.33 1662.13 324.27 o 0 1 11 3923.87 3990.31 109.30 o 1 1 11 1228.50 1475.32 88.94 o -1 2 11 1245.63 1230.07 93.74 o 0 2 11 1145.99 1138.45 62.30 o 1 2 11 1163.57 1190.60 74.44 o 2 2 11 2688.76 2733.56 100.04 o -2 3 11 114.31 221.79 97.29 o -1 3 11 177.32 -6.34 103.76 o 0 3 11 14851.82 15006.55 328.56 o 1 3 11 85.15 23.51 56.25 o 2 3 11 46.11 47.71 71.43 o 3 3 11 7274.58 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