#------------------------------------------------------------------------------ #$Date: 2022-01-29 05:01:03 +0200 (Sat, 29 Jan 2022) $ #$Revision: 272344 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244022.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_2244022 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.6121 _cell_length_b 15.6121 _cell_length_c 11.8359 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.8188 _cod_data_source_file zl5027Isup2.hkl _cod_data_source_block I _shelx_title ' UMD1823A_a.res in P-42(1)c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 1 2 0 1090.36 1270.92 60.71 o 2 2 0 21965.05 22797.79 259.42 o 1 3 0 903.40 985.15 8.33 o 2 3 0 38229.80 36526.11 620.62 o 0 4 0 22401.39 21971.89 228.54 o 1 4 0 1959.61 1875.55 14.80 o 2 4 0 11298.60 10636.10 76.35 o 3 4 0 15084.06 14962.19 111.35 o 4 4 0 57474.51 55290.62 917.72 o 1 5 0 867.48 845.75 8.22 o 2 5 0 9812.50 9205.95 65.59 o 3 5 0 5098.25 4960.35 38.99 o 4 5 0 291.43 251.55 5.32 o 5 5 0 1237.33 1307.80 20.05 o 0 6 0 19990.28 18568.83 180.60 o 1 6 0 388.44 333.30 5.43 o 2 6 0 3130.16 3149.94 24.52 o 3 6 0 21.35 18.29 2.43 o 4 6 0 249.70 231.59 5.64 o 5 6 0 2677.46 2854.68 23.94 o 6 6 0 17607.84 17820.46 218.97 o 1 7 0 12906.49 11923.86 80.62 o 2 7 0 1131.42 1343.11 12.15 o 3 7 0 28.74 16.48 2.56 o 4 7 0 2836.36 2968.46 25.81 o 5 7 0 6958.18 6930.34 55.88 o 6 7 0 3439.60 3279.56 27.60 o 7 7 0 32595.41 33200.45 335.05 o 0 8 0 1895.53 1615.91 19.83 o 1 8 0 38.65 37.03 2.68 o 2 8 0 168.73 107.36 3.83 o 3 8 0 492.78 486.64 7.92 o 4 8 0 28.52 27.17 3.17 o 5 8 0 6009.26 5931.27 47.03 o 6 8 0 9054.23 9256.05 69.54 o 7 8 0 3375.82 3415.71 33.20 o 8 8 0 5855.24 5705.69 71.38 o 1 9 0 144.58 165.09 5.17 o 2 9 0 1840.65 1808.69 16.62 o 3 9 0 6923.60 6746.14 52.86 o 4 9 0 507.96 501.87 8.56 o 5 9 0 141.28 173.24 6.17 o 6 9 0 12667.68 12758.04 100.82 o 7 9 0 1014.46 1028.55 13.06 o 8 9 0 535.08 513.93 11.45 o 9 9 0 4151.35 4145.69 56.27 o 0 10 0 13.14 17.33 4.05 o 1 10 0 1353.26 1362.94 13.46 o 2 10 0 4582.03 4464.13 37.03 o 3 10 0 747.58 703.53 10.50 o 4 10 0 8618.44 8930.87 69.00 o 5 10 0 4828.27 4891.23 41.49 o 6 10 0 452.98 421.86 8.01 o 7 10 0 1183.36 1141.06 15.28 o 8 10 0 1281.24 1230.56 18.05 o 9 10 0 944.64 1028.77 18.04 o 10 10 0 4083.59 4200.93 63.94 o 1 11 0 216.24 172.93 5.40 o 2 11 0 1366.90 1297.31 14.39 o 3 11 0 7757.30 7841.25 60.51 o 4 11 0 58.24 58.37 3.97 o 5 11 0 2774.52 2806.63 25.74 o 6 11 0 1732.51 1703.31 18.40 o 7 11 0 609.98 613.05 10.88 o 8 11 0 3060.39 3181.66 32.64 o 9 11 0 1981.20 1981.48 25.61 o 10 11 0 3301.69 3316.71 39.28 o 11 11 0 1320.94 1316.69 33.33 o 0 12 0 2964.23 2919.45 34.05 o 1 12 0 1669.28 1636.55 16.59 o 2 12 0 818.26 800.24 11.86 o 3 12 0 1189.92 1189.11 14.11 o 4 12 0 712.61 733.79 10.89 o 5 12 0 76.23 65.48 4.43 o 6 12 0 606.57 570.37 10.56 o 7 12 0 1354.89 1309.39 17.68 o 8 12 0 873.67 816.07 14.58 o 9 12 0 8871.46 9240.42 91.58 o 10 12 0 556.87 518.94 16.82 o 11 12 0 108.47 114.25 9.60 o 12 12 0 448.15 428.39 24.04 o 1 13 0 2306.62 2316.76 21.11 o 2 13 0 6773.97 6732.33 51.75 o 3 13 0 159.99 143.68 6.13 o 4 13 0 1303.77 1292.39 15.67 o 5 13 0 2535.27 2499.86 24.73 o 6 13 0 352.29 328.07 9.56 o 7 13 0 920.13 918.79 16.20 o 8 13 0 3830.51 3898.71 40.47 o 9 13 0 308.38 279.19 14.15 o 10 13 0 1229.73 1300.47 24.14 o 11 13 0 55.06 14.66 8.48 o 12 13 0 87.57 59.34 10.29 o 13 13 0 256.66 239.75 32.67 o 0 14 0 5082.21 5160.80 56.35 o 1 14 0 1545.39 1589.93 16.81 o 2 14 0 835.92 837.05 12.23 o 3 14 0 878.61 852.11 13.41 o 4 14 0 2123.89 2154.08 22.59 o 5 14 0 697.65 710.61 12.34 o 6 14 0 4121.93 4309.02 43.28 o 7 14 0 8.98 0.30 6.36 o 8 14 0 558.92 533.98 12.54 o 9 14 0 1016.13 1045.28 22.06 o 10 14 0 199.52 175.17 12.22 o 11 14 0 244.08 216.64 12.10 o 12 14 0 360.41 361.39 17.58 o 1 15 0 4270.00 4343.60 35.77 o 2 15 0 1502.10 1491.68 17.35 o 3 15 0 31.27 12.82 4.68 o 4 15 0 1689.77 1688.17 20.49 o 5 15 0 488.40 525.20 12.07 o 6 15 0 1752.85 1830.34 24.07 o 7 15 0 146.30 124.35 7.85 o 8 15 0 10.47 -5.51 5.51 o 9 15 0 24.75 8.17 9.31 o 10 15 0 305.43 296.91 17.49 o 11 15 0 254.80 223.03 13.92 o 0 16 0 14.49 16.55 7.85 o 1 16 0 857.94 899.08 14.46 o 2 16 0 685.99 683.12 12.61 o 3 16 0 268.62 262.74 10.14 o 4 16 0 5.05 10.80 6.12 o 5 16 0 3399.76 3461.69 37.04 o 6 16 0 200.09 182.39 9.71 o 7 16 0 677.61 668.15 17.61 o 8 16 0 410.05 373.98 15.93 o 9 16 0 63.29 39.34 10.63 o 10 16 0 98.89 111.06 13.36 o 1 17 0 3639.55 3714.85 37.08 o 2 17 0 737.05 755.22 15.73 o 3 17 0 1267.80 1308.15 19.30 o 4 17 0 1427.09 1497.54 22.52 o 5 17 0 653.29 711.10 16.49 o 6 17 0 423.39 429.70 17.37 o 7 17 0 288.68 279.86 13.74 o 8 17 0 7.28 8.18 8.81 o 0 18 0 1397.81 1409.88 35.77 o 1 18 0 831.92 843.64 18.60 o 2 18 0 1638.16 1719.40 24.67 o 3 18 0 131.21 105.93 7.74 o 4 18 0 736.88 789.84 26.37 o 5 18 0 897.00 935.75 19.27 o 6 18 0 488.80 398.21 18.25 o 1 19 0 81.01 67.84 11.57 o -1 2 1 5255.70 5131.37 35.44 o 0 2 1 4804.41 4500.51 35.70 o 1 2 1 5143.95 4985.84 38.34 o -2 3 1 34111.21 33516.92 306.13 o -1 3 1 762.84 727.10 7.74 o 0 3 1 4573.39 4577.21 31.91 o 1 3 1 552.71 532.33 6.97 o 2 3 1 33264.99 33045.12 273.18 o -3 4 1 40842.31 39858.59 285.13 o -2 4 1 5442.93 5588.55 40.77 o -1 4 1 957.84 1020.84 8.50 o 0 4 1 11337.33 10986.07 75.93 o 1 4 1 947.13 1001.65 9.33 o 2 4 1 5264.80 5406.05 40.72 o 3 4 1 40117.52 39351.72 310.74 o -4 5 1 17344.77 17338.31 122.82 o -3 5 1 1968.30 1870.92 14.66 o -2 5 1 2616.32 2595.17 19.48 o -1 5 1 4535.80 4627.24 34.55 o 0 5 1 212.61 182.57 3.86 o 1 5 1 4877.40 4968.84 36.23 o 2 5 1 2525.75 2521.23 20.58 o 3 5 1 1683.35 1597.87 16.13 o 4 5 1 16892.02 16848.68 136.95 o -5 6 1 5501.90 5703.25 41.84 o -4 6 1 7035.35 7700.31 59.79 o -3 6 1 27.47 29.56 2.45 o -2 6 1 818.95 805.81 8.55 o -1 6 1 5925.33 5713.01 40.63 o 0 6 1 110.86 66.83 2.61 o 1 6 1 6399.37 6238.04 44.90 o 2 6 1 587.09 597.46 9.39 o 3 6 1 38.30 40.00 2.72 o 4 6 1 7754.23 8479.48 65.82 o 5 6 1 5175.34 5349.50 48.99 o -6 7 1 10151.46 9851.08 73.78 o -5 7 1 4730.84 4928.09 38.19 o -4 7 1 1131.90 1203.36 11.18 o -3 7 1 21.11 47.46 2.72 o -2 7 1 9418.92 9715.49 63.57 o -1 7 1 1500.01 1492.84 13.36 o 0 7 1 6520.47 6113.15 42.91 o 1 7 1 1630.76 1642.58 14.70 o 2 7 1 9221.44 9441.77 73.54 o 3 7 1 74.39 85.79 8.53 o 4 7 1 1045.86 1117.28 13.50 o 5 7 1 4916.34 5065.37 43.26 o 6 7 1 10210.68 10024.06 85.38 o -7 8 1 10572.14 10866.25 79.19 o -6 8 1 5232.21 5563.88 40.82 o -5 8 1 892.45 847.71 9.74 o -4 8 1 3425.67 3492.59 28.62 o -3 8 1 169.65 149.73 4.50 o -2 8 1 1488.79 1398.14 12.73 o -1 8 1 2202.45 2096.66 16.97 o 0 8 1 112.16 103.53 3.65 o 1 8 1 2238.16 2109.25 18.71 o 2 8 1 1415.77 1335.33 13.61 o 3 8 1 122.48 106.39 4.77 o 4 8 1 3714.58 3803.25 30.38 o 5 8 1 819.78 754.32 12.34 o 6 8 1 5063.95 5396.10 51.38 o 7 8 1 10866.87 11339.02 95.60 o -8 9 1 960.38 977.55 13.02 o -7 9 1 3472.75 3539.98 30.29 o -6 9 1 158.88 127.06 5.04 o -5 9 1 3355.49 3286.42 26.21 o -4 9 1 1520.17 1457.06 14.46 o -3 9 1 289.23 311.17 6.32 o -2 9 1 832.09 777.74 9.02 o -1 9 1 2664.40 2723.17 21.09 o 0 9 1 200.65 159.45 4.69 o 1 9 1 2592.19 2607.48 23.48 o 2 9 1 669.69 634.09 9.80 o 3 9 1 287.01 314.82 7.04 o 4 9 1 1705.64 1664.91 15.77 o 5 9 1 3125.99 3029.50 30.04 o 6 9 1 164.08 140.99 5.69 o 7 9 1 3311.98 3417.17 36.58 o 8 9 1 966.20 994.72 16.87 o -9 10 1 4155.20 4153.56 36.89 o -8 10 1 1720.10 1767.12 18.70 o -7 10 1 324.12 314.67 7.96 o -6 10 1 4112.40 4098.49 33.28 o -5 10 1 3008.50 3008.83 28.29 o -4 10 1 55.13 56.92 3.55 o -3 10 1 7903.65 7835.62 57.08 o -2 10 1 574.53 564.22 8.24 o -1 10 1 765.68 722.82 8.97 o 0 10 1 1094.28 1042.26 11.20 o 1 10 1 717.25 664.32 9.58 o 2 10 1 485.76 472.76 8.62 o 3 10 1 8094.87 8026.59 60.56 o 4 10 1 92.04 92.94 5.52 o 5 10 1 3288.47 3306.17 29.86 o 6 10 1 3832.58 3815.93 36.74 o 7 10 1 302.24 302.16 9.89 o 8 10 1 1779.18 1838.55 23.48 o 9 10 1 3735.69 3746.23 40.73 o -10 11 1 2691.14 2651.30 34.95 o -9 11 1 4006.35 3952.14 41.73 o -8 11 1 770.35 738.94 11.32 o -7 11 1 1515.07 1576.28 17.43 o -6 11 1 415.65 402.44 9.29 o -5 11 1 1289.03 1238.34 14.94 o -4 11 1 4175.92 4182.03 35.92 o -3 11 1 161.68 151.63 5.53 o -2 11 1 2698.82 2737.73 22.56 o -1 11 1 1541.46 1581.17 15.50 o 0 11 1 23.09 19.07 3.49 o 1 11 1 1704.78 1728.72 16.71 o 2 11 1 2805.40 2833.17 26.00 o 3 11 1 173.40 160.87 5.84 o 4 11 1 4453.58 4482.81 36.16 o 5 11 1 1238.52 1197.28 15.92 o 6 11 1 487.08 474.03 10.59 o 7 11 1 1433.24 1526.17 20.90 o 8 11 1 726.34 720.95 15.67 o 9 11 1 4094.19 4048.36 43.06 o 10 11 1 2455.17 2438.68 33.80 o -11 12 1 221.63 196.41 10.80 o -10 12 1 2552.00 2619.71 33.08 o -9 12 1 256.21 264.62 9.66 o -8 12 1 4032.19 4116.67 37.51 o -7 12 1 254.53 233.54 7.92 o -6 12 1 155.87 155.27 6.21 o -5 12 1 658.27 659.59 11.13 o -4 12 1 1862.14 1917.33 18.92 o -3 12 1 1257.83 1218.97 14.47 o -2 12 1 1877.92 1929.69 17.67 o -1 12 1 364.63 346.93 7.72 o 0 12 1 386.99 397.93 8.55 o 1 12 1 368.49 360.26 8.46 o 2 12 1 1935.58 1963.47 19.58 o 3 12 1 1272.84 1234.02 14.77 o 4 12 1 1786.32 1821.49 18.82 o 5 12 1 604.13 603.40 10.82 o 6 12 1 149.41 131.06 7.27 o 7 12 1 164.21 159.87 7.71 o 8 12 1 4034.65 4142.59 45.33 o 9 12 1 253.69 228.16 11.43 o 10 12 1 2472.99 2466.68 34.62 o 11 12 1 299.80 269.10 13.56 o -12 13 1 209.17 183.34 12.34 o -11 13 1 1033.99 1021.98 21.96 o -10 13 1 52.23 43.45 7.82 o -9 13 1 1991.61 2063.53 28.05 o -8 13 1 1217.97 1207.95 15.78 o -7 13 1 511.03 500.32 10.16 o -6 13 1 3134.53 3093.22 29.07 o -5 13 1 987.91 973.24 13.94 o -4 13 1 641.46 640.01 10.97 o -3 13 1 4730.80 4706.81 38.63 o -2 13 1 141.92 145.39 5.66 o -1 13 1 2300.09 2328.11 20.69 o 0 13 1 2968.88 2960.41 25.93 o 1 13 1 2177.48 2198.42 21.43 o 2 13 1 168.28 165.88 6.55 o 3 13 1 4557.77 4584.88 39.03 o 4 13 1 579.32 593.62 10.59 o 5 13 1 890.88 865.41 13.41 o 6 13 1 2881.05 2825.53 30.80 o 7 13 1 489.59 492.46 12.67 o 8 13 1 1088.23 1018.78 19.94 o 9 13 1 1840.42 1930.09 29.37 o 10 13 1 48.56 32.66 8.67 o 11 13 1 1036.73 1013.61 23.12 o 12 13 1 133.45 130.93 11.81 o -12 14 1 568.25 577.85 20.96 o -11 14 1 214.01 186.41 11.50 o -10 14 1 903.36 892.75 22.61 o -9 14 1 275.26 239.04 9.55 o -8 14 1 198.98 198.73 8.79 o -7 14 1 2609.49 2669.00 27.05 o -6 14 1 186.22 189.43 7.92 o -5 14 1 2150.25 2116.30 22.59 o -4 14 1 772.19 798.40 12.65 o -3 14 1 879.06 845.06 12.80 o -2 14 1 1917.11 1903.04 19.10 o -1 14 1 1817.38 1876.18 18.88 o 0 14 1 114.11 123.85 5.73 o 1 14 1 1759.34 1792.47 19.00 o 2 14 1 1748.44 1735.97 20.18 o 3 14 1 959.00 921.05 13.59 o 4 14 1 721.95 742.77 12.19 o 5 14 1 2060.38 2027.71 22.33 o 6 14 1 218.47 196.13 9.66 o 7 14 1 2366.18 2401.03 29.99 o 8 14 1 166.77 167.14 9.39 o 9 14 1 324.23 295.28 15.09 o 10 14 1 896.70 907.43 26.80 o 11 14 1 204.75 175.12 12.01 o 12 14 1 602.66 621.10 21.82 o -11 15 1 531.55 492.53 22.87 o -10 15 1 0.36 4.42 10.03 o -9 15 1 6.87 -5.16 5.78 o -8 15 1 15.16 8.16 6.39 o -7 15 1 492.75 484.76 11.03 o -6 15 1 181.89 165.30 7.92 o -5 15 1 1854.09 1910.69 22.95 o -4 15 1 256.29 225.65 7.79 o -3 15 1 283.09 263.97 8.85 o -2 15 1 43.97 43.86 5.39 o -1 15 1 1532.09 1566.73 17.63 o 0 15 1 2597.30 2608.09 24.80 o 1 15 1 1453.82 1466.88 17.76 o 2 15 1 75.36 75.97 5.58 o 3 15 1 252.64 249.31 10.82 o 4 15 1 236.95 232.65 9.03 o 5 15 1 1926.85 2018.83 25.36 o 6 15 1 145.57 127.94 8.04 o 7 15 1 503.79 506.94 14.19 o 8 15 1 41.19 31.14 6.34 o 9 15 1 12.96 4.90 9.52 o 10 15 1 3.24 5.16 10.89 o 11 15 1 560.06 581.21 24.14 o -10 16 1 142.02 109.87 13.34 o -9 16 1 455.90 418.69 15.26 o -8 16 1 648.38 641.49 18.17 o -7 16 1 190.93 181.95 9.25 o -6 16 1 1547.52 1555.64 22.60 o -5 16 1 1021.27 1053.31 17.52 o -4 16 1 783.03 799.02 14.62 o -3 16 1 274.02 255.92 9.69 o -2 16 1 785.82 787.79 14.15 o -1 16 1 252.07 258.95 9.71 o 0 16 1 1980.93 2068.44 22.15 o 1 16 1 211.78 201.16 7.71 o 2 16 1 802.28 788.21 13.70 o 3 16 1 167.02 165.81 8.27 o 4 16 1 760.71 746.57 13.81 o 5 16 1 948.81 965.19 18.27 o 6 16 1 1467.33 1453.84 25.55 o 7 16 1 171.62 157.00 11.75 o 8 16 1 592.08 614.34 19.60 o 9 16 1 384.96 380.83 20.87 o 10 16 1 140.17 120.62 13.26 o -8 17 1 213.84 191.70 10.95 o -7 17 1 681.34 664.18 19.53 o -6 17 1 184.22 172.82 9.63 o -5 17 1 1204.89 1226.29 23.96 o -4 17 1 2532.63 2638.24 32.60 o -3 17 1 13.30 19.59 6.74 o -2 17 1 1761.12 1810.65 23.49 o -1 17 1 626.06 636.84 14.44 o 0 17 1 847.83 815.45 15.77 o 1 17 1 598.35 602.25 14.23 o 2 17 1 1614.55 1648.51 22.63 o 3 17 1 21.63 22.46 5.98 o 4 17 1 2246.65 2305.14 28.50 o 5 17 1 1000.67 1049.87 23.11 o 6 17 1 214.28 185.53 10.82 o 7 17 1 629.54 660.11 19.12 o 8 17 1 211.45 188.01 12.51 o -6 18 1 241.46 239.65 13.15 o -5 18 1 254.35 232.17 11.50 o -4 18 1 485.84 529.57 15.70 o -3 18 1 759.50 729.79 19.89 o -2 18 1 651.55 708.77 16.90 o -1 18 1 989.42 1012.32 21.39 o 0 18 1 162.49 154.85 10.72 o 1 18 1 909.84 917.19 19.71 o 2 18 1 757.48 794.68 17.38 o 3 18 1 684.47 705.17 20.15 o 4 18 1 459.70 512.82 17.97 o 5 18 1 255.50 212.61 12.59 o 6 18 1 203.74 201.98 16.87 o 0 19 1 1.48 3.64 29.76 o 0 0 2 3240.48 3206.54 45.82 o -1 1 2 23849.86 23762.05 232.51 o 0 1 2 701.70 734.61 6.30 o 1 1 2 25076.01 25074.46 277.07 o -2 2 2 181.50 193.08 6.28 o -1 2 2 4818.22 4805.67 37.64 o 0 2 2 5220.78 5109.29 38.95 o 1 2 2 4255.51 4248.48 38.17 o 2 2 2 210.14 226.30 6.67 o -3 3 2 8473.27 8814.54 94.16 o -2 3 2 2716.98 2787.37 22.59 o -1 3 2 1971.78 1993.57 15.82 o 0 3 2 486.15 503.97 6.38 o 1 3 2 1859.66 1892.22 17.28 o 2 3 2 3092.87 3187.52 25.11 o 3 3 2 9128.58 9567.69 98.91 o -4 4 2 991.07 1057.56 15.23 o -3 4 2 5881.91 5885.85 41.07 o -2 4 2 6547.33 6375.32 43.91 o -1 4 2 1720.93 1743.82 16.35 o 0 4 2 1343.28 1420.62 12.98 o 1 4 2 1226.63 1292.99 20.14 o 2 4 2 6073.12 5863.29 47.59 o 3 4 2 5933.96 5985.79 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