#------------------------------------------------------------------------------ #$Date: 2022-02-22 05:01:10 +0200 (Tue, 22 Feb 2022) $ #$Revision: 273085 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022578.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_2022578 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.4378 _cell_length_b 8.5546 _cell_length_c 21.3148 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file qf3049Isup2.hkl _cod_data_source_block I _shelx_title ' 201113b_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.95 _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' 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 4 0 0 3086.87 3075.40 39.81 o 6 0 0 14.06 11.09 4.36 o 8 0 0 1601.10 1484.65 27.45 o 10 0 0 1474.90 1525.94 30.88 o 12 0 0 249.98 259.70 24.81 o 14 0 0 420.81 469.67 27.63 o 16 0 0 1164.55 1405.65 73.19 o 1 1 0 12538.82 11914.02 374.28 o 2 1 0 5274.86 5123.30 55.34 o 3 1 0 1916.82 1749.63 17.47 o 4 1 0 600.98 588.40 8.98 o 5 1 0 572.63 550.86 8.84 o 6 1 0 5842.32 5974.43 57.82 o 7 1 0 5097.90 5036.06 50.27 o 8 1 0 7023.85 6658.35 66.13 o 9 1 0 3175.78 3061.56 34.65 o 10 1 0 2508.79 2561.32 33.63 o 11 1 0 23.12 36.28 6.99 o 12 1 0 1691.39 1757.19 28.38 o 13 1 0 0.30 10.55 9.40 o 14 1 0 1661.85 1786.02 33.82 o 15 1 0 42.70 68.68 17.12 o 16 1 0 195.10 199.91 26.40 o 17 1 0 62.00 20.06 39.40 o 0 2 0 3158.20 3392.40 52.27 o 1 2 0 5.89 21.13 3.50 o 2 2 0 1768.56 1998.20 27.77 o 3 2 0 11262.53 11428.51 105.17 o 4 2 0 12956.81 13930.92 122.87 o 5 2 0 2291.51 2235.09 24.24 o 6 2 0 852.27 980.23 13.70 o 7 2 0 12614.73 12964.06 126.70 o 8 2 0 26.23 28.93 4.85 o 9 2 0 10752.80 11012.41 109.93 o 10 2 0 88.96 84.76 7.59 o 11 2 0 4377.27 4341.00 48.76 o 12 2 0 17.11 36.06 8.90 o 13 2 0 2720.95 2840.45 39.43 o 14 2 0 66.18 67.73 13.07 o 15 2 0 237.79 278.46 23.46 o 16 2 0 53.92 83.90 41.11 o 1 3 0 8173.76 8614.69 84.26 o 2 3 0 5.13 4.32 3.54 o 3 3 0 11331.44 11806.39 120.44 o 4 3 0 4155.99 4420.06 48.87 o 5 3 0 20573.82 21133.77 193.35 o 6 3 0 10.10 8.21 4.37 o 7 3 0 3671.78 3646.01 38.83 o 8 3 0 794.28 843.57 14.60 o 9 3 0 551.98 555.20 15.52 o 10 3 0 105.28 99.83 7.55 o 11 3 0 342.35 423.80 17.31 o 12 3 0 1433.84 1488.81 35.96 o 13 3 0 65.13 47.37 13.01 o 14 3 0 19.37 0.00 15.51 o 15 3 0 159.19 140.62 22.48 o 16 3 0 36.85 90.46 46.80 o 0 4 0 12683.43 14087.00 184.64 o 1 4 0 27.13 31.38 3.95 o 2 4 0 12552.15 13008.75 133.42 o 3 4 0 648.57 638.24 14.59 o 4 4 0 7609.97 7969.52 94.95 o 5 4 0 560.25 580.00 15.83 o 6 4 0 4539.80 4605.90 53.34 o 7 4 0 4274.19 4341.77 54.42 o 8 4 0 857.43 838.06 16.03 o 9 4 0 896.60 850.81 16.17 o 10 4 0 239.71 282.77 14.60 o 11 4 0 52.99 52.24 8.83 o 12 4 0 0.74 3.42 12.01 o 13 4 0 81.87 84.89 13.16 o 14 4 0 7.39 30.62 17.59 o 15 4 0 151.20 103.77 37.94 o 16 4 0 130.30 0.00 67.65 o 1 5 0 1242.89 1431.66 19.71 o 2 5 0 1253.54 1339.37 21.53 o 3 5 0 0.53 7.50 5.91 o 4 5 0 470.08 480.14 15.29 o 5 5 0 5.74 7.08 6.70 o 6 5 0 1748.54 1733.18 28.38 o 7 5 0 342.78 337.57 14.83 o 8 5 0 7689.03 7845.77 87.81 o 9 5 0 1174.16 1078.89 23.72 o 10 5 0 687.78 731.22 23.62 o 11 5 0 112.07 94.52 14.78 o 12 5 0 1986.11 1965.01 39.06 o 13 5 0 12.54 3.96 19.65 o 14 5 0 1001.94 1074.45 55.67 o 0 6 0 5109.93 5486.70 79.71 o 1 6 0 246.63 237.29 9.75 o 2 6 0 1876.06 1935.92 28.78 o 3 6 0 1998.56 2062.00 32.74 o 4 6 0 428.57 407.69 15.70 o 5 6 0 1239.50 1193.26 23.84 o 6 6 0 2865.31 2868.41 40.63 o 7 6 0 866.93 888.12 22.42 o 8 6 0 40.31 41.53 10.47 o 9 6 0 821.76 779.90 25.43 o 10 6 0 69.34 69.03 14.73 o 11 6 0 189.57 196.82 19.32 o 12 6 0 176.35 131.79 21.77 o 13 6 0 399.59 324.27 32.79 o 14 6 0 10.87 0.00 50.91 o 1 7 0 1312.85 1296.82 23.21 o 2 7 0 12.49 0.00 8.58 o 3 7 0 4348.31 4277.54 54.38 o 4 7 0 3.18 0.00 9.96 o 5 7 0 8848.72 8938.94 106.49 o 6 7 0 0.06 0.00 11.38 o 7 7 0 1446.78 1419.13 32.10 o 8 7 0 27.59 7.16 14.12 o 9 7 0 201.95 214.50 24.04 o 10 7 0 28.72 0.00 29.54 o 11 7 0 55.44 0.00 39.67 o 12 7 0 7.99 0.00 37.61 o 13 7 0 7.60 52.87 60.21 o 0 8 0 34.87 18.06 16.10 o 1 8 0 327.34 347.34 13.83 o 2 8 0 6.74 0.00 12.08 o 3 8 0 188.45 220.77 15.97 o 4 8 0 3184.09 3133.92 53.90 o 5 8 0 596.99 599.91 27.58 o 6 8 0 1206.61 1235.21 36.78 o 7 8 0 793.77 842.20 42.09 o 8 8 0 266.36 256.45 28.35 o 9 8 0 492.67 437.31 53.89 o 10 8 0 0.30 0.00 70.24 o 11 8 0 628.84 706.48 133.26 o 1 9 0 73.37 77.53 25.16 o 2 9 0 6.89 0.00 32.55 o 3 9 0 0.41 23.49 31.32 o 4 9 0 619.98 555.23 29.91 o 5 9 0 150.63 143.10 21.81 o 6 9 0 386.21 361.22 38.98 o 7 9 0 65.49 37.68 51.05 o 8 9 0 250.42 180.12 153.25 o 1 10 0 47.92 252.26 89.53 o 2 10 0 1601.68 1890.15 294.24 o 3 10 0 150.08 181.23 53.44 o 4 10 0 551.50 1186.00 186.21 o 2 0 1 1337.25 984.17 138.64 o 4 0 1 1033.15 910.61 10.75 o 5 0 1 8.77 9.64 2.62 o 6 0 1 1533.94 1422.08 16.59 o 7 0 1 622.53 560.59 9.87 o 8 0 1 3032.42 2867.50 30.40 o 9 0 1 299.36 266.95 9.99 o 10 0 1 5460.26 5438.88 57.15 o 11 0 1 68.15 94.32 8.22 o 12 0 1 2671.57 2741.02 38.84 o 13 0 1 795.86 840.21 20.20 o 14 0 1 1066.74 1128.17 26.06 o 15 0 1 30.02 6.84 17.63 o 16 0 1 1127.10 1210.39 55.48 o 17 0 1 12.89 2.37 38.05 o -17 1 1 136.65 54.30 39.76 o -16 1 1 35.61 29.52 21.15 o -15 1 1 1046.45 1076.40 35.97 o -14 1 1 2.51 47.09 15.62 o -13 1 1 517.73 562.17 17.39 o -12 1 1 1.24 25.89 8.76 o -11 1 1 1802.55 1802.10 26.66 o -10 1 1 6.52 5.07 5.69 o -9 1 1 6786.84 6921.39 69.10 o -8 1 1 387.41 344.71 9.57 o -7 1 1 3355.62 3485.95 35.46 o -6 1 1 6345.91 6627.48 59.35 o -5 1 1 1205.11 1208.68 14.78 o -4 1 1 12019.59 11779.66 110.22 o -3 1 1 1524.02 1677.09 18.12 o -1 1 1 1143.56 1111.02 27.60 o 1 1 1 1105.22 1060.16 22.77 o 3 1 1 1686.39 1847.19 19.87 o 4 1 1 12587.63 12296.13 115.22 o 5 1 1 1383.25 1392.54 14.90 o 6 1 1 6378.89 6708.24 63.85 o 7 1 1 3498.79 3589.12 37.07 o 8 1 1 372.90 337.34 11.29 o 9 1 1 6659.85 6759.46 68.12 o 10 1 1 13.49 13.29 6.05 o 11 1 1 1724.72 1702.55 26.80 o 12 1 1 1.90 23.73 7.75 o 13 1 1 532.51 547.30 19.06 o 14 1 1 1.17 39.62 11.44 o 15 1 1 1054.98 1084.88 43.04 o 16 1 1 25.31 77.64 37.92 o 17 1 1 120.71 106.18 43.35 o -17 2 1 157.24 209.32 57.37 o -16 2 1 36.42 19.76 25.76 o -15 2 1 18.31 0.00 16.92 o -14 2 1 163.32 141.72 15.81 o -13 2 1 70.45 96.72 12.34 o -12 2 1 1024.59 1000.29 19.65 o -11 2 1 700.06 757.66 25.42 o -10 2 1 132.99 179.54 9.56 o -9 2 1 2583.45 2795.46 32.34 o -8 2 1 3.01 14.00 5.26 o -7 2 1 4494.41 4410.88 47.09 o -6 2 1 121.49 130.69 5.68 o -5 2 1 5196.22 5095.83 48.15 o -4 2 1 7742.16 7762.44 70.08 o -3 2 1 30734.29 30358.23 300.14 o -2 2 1 494.08 508.57 11.62 o -1 2 1 3218.60 3621.05 68.44 o 0 2 1 407.13 443.69 11.79 o 1 2 1 3722.99 4057.88 42.63 o 2 2 1 492.12 514.56 12.50 o 3 2 1 29809.91 29577.01 313.34 o 4 2 1 7671.49 7651.48 79.41 o 5 2 1 5257.18 5160.61 52.15 o 6 2 1 141.20 147.56 6.55 o 7 2 1 4460.47 4422.85 49.40 o 8 2 1 1.58 8.61 4.48 o 9 2 1 2558.68 2726.40 33.56 o 10 2 1 138.88 161.40 8.89 o 11 2 1 728.04 751.12 19.95 o 12 2 1 1043.95 995.63 22.29 o 13 2 1 66.57 118.76 10.62 o 14 2 1 148.25 111.85 12.55 o 15 2 1 23.68 25.36 16.81 o 16 2 1 38.72 1.12 33.22 o -16 3 1 1.98 13.00 34.76 o -15 3 1 390.72 396.58 40.63 o -14 3 1 31.72 17.80 15.22 o -13 3 1 445.51 441.77 21.69 o -12 3 1 47.59 54.10 10.12 o -11 3 1 4334.28 4296.18 48.22 o -10 3 1 415.07 399.46 13.57 o -9 3 1 3914.19 3928.52 43.44 o -8 3 1 188.07 195.63 8.41 o -7 3 1 2814.73 2901.78 35.00 o -6 3 1 1840.71 1959.06 24.94 o -5 3 1 9569.92 9867.44 88.79 o -4 3 1 7451.51 7873.17 78.76 o -3 3 1 3982.70 4063.77 42.74 o -2 3 1 6413.82 6903.83 69.42 o -1 3 1 971.17 1004.62 15.09 o 0 3 1 5983.55 6424.67 61.01 o 1 3 1 953.05 975.10 13.32 o 2 3 1 6554.99 7052.74 77.15 o 3 3 1 3921.31 4009.53 47.26 o 4 3 1 7527.44 7880.52 87.15 o 5 3 1 9358.02 9688.89 96.28 o 6 3 1 1815.45 1904.03 24.04 o 7 3 1 3129.54 3284.68 34.46 o 8 3 1 151.04 168.14 8.23 o 9 3 1 3934.29 3907.06 45.23 o 10 3 1 385.54 385.68 12.19 o 11 3 1 4436.57 4366.56 48.78 o 12 3 1 46.73 49.23 11.30 o 13 3 1 413.64 442.56 18.75 o 14 3 1 29.28 12.93 15.59 o 15 3 1 400.72 424.38 27.96 o 16 3 1 2.22 29.50 45.07 o -16 4 1 167.48 75.13 96.73 o -15 4 1 47.68 2.95 22.87 o -14 4 1 1001.03 931.79 36.19 o -13 4 1 4.94 0.00 12.01 o -12 4 1 1754.23 1791.87 31.54 o -11 4 1 47.27 46.49 8.51 o -10 4 1 4246.32 4219.11 47.49 o -9 4 1 436.13 409.31 12.68 o -8 4 1 915.86 900.26 16.29 o -7 4 1 1616.10 1632.07 24.82 o -6 4 1 4457.40 4577.03 52.62 o -5 4 1 1723.28 1834.25 28.14 o -4 4 1 2325.88 2354.96 30.87 o -3 4 1 2345.07 2471.76 29.67 o -2 4 1 1727.04 1777.27 22.74 o -1 4 1 3638.01 3951.39 40.32 o 0 4 1 3.34 2.30 3.60 o 1 4 1 3606.62 3893.43 39.91 o 2 4 1 1694.58 1720.29 25.32 o 3 4 1 2391.95 2506.35 33.26 o 4 4 1 2379.78 2465.96 34.75 o 5 4 1 1783.29 1910.07 31.36 o 6 4 1 4375.01 4510.53 53.01 o 7 4 1 1586.48 1556.51 21.74 o 8 4 1 986.67 993.65 16.33 o 9 4 1 430.14 406.89 12.47 o 10 4 1 4261.72 4257.03 47.19 o 11 4 1 45.07 30.66 9.06 o 12 4 1 1673.51 1660.20 28.88 o 13 4 1 5.45 0.00 13.83 o 14 4 1 1013.24 950.85 35.03 o 15 4 1 45.81 3.86 48.73 o -15 5 1 6.13 0.00 63.30 o -14 5 1 87.61 100.92 23.81 o -13 5 1 13.48 14.03 18.76 o -12 5 1 112.22 115.94 16.93 o -11 5 1 423.14 411.35 18.14 o -10 5 1 454.56 445.11 19.84 o -9 5 1 483.74 485.27 17.96 o -8 5 1 3418.27 3410.64 44.80 o -7 5 1 1.11 8.07 8.42 o -6 5 1 2439.58 2421.27 37.09 o -5 5 1 135.04 154.21 9.45 o -4 5 1 2788.73 2724.70 37.93 o -3 5 1 230.98 193.42 9.40 o -2 5 1 9025.43 9241.50 99.40 o -1 5 1 100.04 102.56 6.02 o 0 5 1 18355.72 19229.24 192.18 o 1 5 1 95.32 90.89 6.90 o 2 5 1 9098.06 9413.54 110.61 o 3 5 1 215.75 187.84 10.39 o 4 5 1 2916.66 2830.59 38.27 o 5 5 1 138.28 169.85 9.76 o 6 5 1 2345.35 2334.94 34.37 o 7 5 1 2.06 13.13 7.63 o 8 5 1 3449.83 3438.97 44.98 o 9 5 1 517.19 548.74 18.28 o 10 5 1 420.38 384.97 15.49 o 11 5 1 417.12 399.27 21.69 o 12 5 1 117.21 119.60 14.24 o 13 5 1 17.21 0.00 15.55 o 14 5 1 82.78 48.51 31.82 o -14 6 1 559.98 674.51 98.13 o -13 6 1 47.20 0.00 26.78 o -12 6 1 547.36 510.18 32.52 o -11 6 1 26.52 27.83 20.06 o -10 6 1 1115.82 1072.75 30.91 o -9 6 1 270.66 305.52 17.80 o -8 6 1 288.99 303.60 15.16 o -7 6 1 2680.37 2651.46 39.11 o -6 6 1 1755.45 1718.49 30.33 o -5 6 1 1213.22 1221.98 23.33 o -4 6 1 1230.63 1241.62 24.45 o -3 6 1 4045.12 4217.47 52.57 o -2 6 1 15.09 0.00 7.03 o -1 6 1 6587.74 6956.62 69.03 o 0 6 1 14.41 2.99 5.46 o 1 6 1 6457.85 6751.71 70.92 o 2 6 1 14.37 5.25 7.22 o 3 6 1 4009.24 4278.15 59.72 o 4 6 1 1280.43 1279.48 24.64 o 5 6 1 1247.52 1238.57 23.23 o 6 6 1 1843.34 1811.40 29.77 o 7 6 1 2763.38 2746.35 39.45 o 8 6 1 259.95 255.17 15.67 o 9 6 1 264.60 295.09 17.90 o 10 6 1 1059.55 972.33 33.89 o 11 6 1 26.87 8.10 17.78 o 12 6 1 530.33 497.73 37.10 o 13 6 1 45.69 35.61 38.71 o 14 6 1 557.15 229.50 82.00 o -13 7 1 460.32 738.00 148.34 o -12 7 1 8.59 0.00 50.73 o -11 7 1 892.91 841.94 62.99 o -10 7 1 62.76 32.91 19.77 o -9 7 1 1845.58 1863.04 44.12 o -8 7 1 339.57 326.72 20.11 o -7 7 1 2370.21 2348.60 41.94 o -6 7 1 71.94 72.54 12.78 o -5 7 1 2176.09 2196.59 34.98 o -4 7 1 1825.88 1843.35 30.73 o -3 7 1 812.60 844.97 23.17 o -2 7 1 959.29 960.12 21.55 o -1 7 1 118.46 115.68 8.24 o 0 7 1 491.58 544.12 14.04 o 1 7 1 110.04 103.98 7.89 o 2 7 1 943.15 947.16 21.96 o 3 7 1 807.50 846.47 21.31 o 4 7 1 1812.39 1826.71 30.78 o 5 7 1 2144.42 2109.57 35.32 o 6 7 1 73.60 72.90 13.64 o 7 7 1 2408.93 2382.00 42.25 o 8 7 1 343.23 345.91 22.17 o 9 7 1 1813.36 1859.82 48.96 o 10 7 1 64.99 64.87 19.48 o 11 7 1 866.45 777.81 63.00 o 12 7 1 9.53 0.00 37.17 o 13 7 1 500.44 627.20 114.40 o -11 8 1 47.51 85.04 54.91 o -10 8 1 288.49 230.43 61.20 o -9 8 1 165.97 151.04 30.08 o -8 8 1 527.18 472.02 42.70 o -7 8 1 354.43 372.98 23.72 o -6 8 1 878.81 837.12 33.00 o -5 8 1 1094.66 1052.11 35.60 o -4 8 1 286.55 272.84 18.30 o -3 8 1 3655.25 3672.73 57.57 o -2 8 1 340.62 349.24 19.52 o -1 8 1 2330.15 2382.60 32.95 o 0 8 1 76.99 76.14 9.07 o 1 8 1 2160.06 2210.56 32.04 o 2 8 1 354.37 347.44 21.01 o 3 8 1 3516.87 3454.47 56.60 o 4 8 1 263.75 302.17 24.86 o 5 8 1 1049.03 1071.88 36.24 o 6 8 1 851.01 853.02 31.31 o 7 8 1 393.82 378.45 28.06 o 8 8 1 511.73 537.24 42.55 o 9 8 1 163.10 125.13 77.97 o 10 8 1 284.37 124.07 48.27 o 11 8 1 44.17 168.39 60.96 o -9 9 1 189.75 57.74 85.13 o -8 9 1 168.76 68.63 55.49 o -7 9 1 129.02 192.09 120.29 o -6 9 1 991.65 815.42 50.98 o -5 9 1 77.12 104.97 25.52 o -4 9 1 1810.00 1806.98 47.54 o -3 9 1 44.57 32.72 32.25 o -2 9 1 2825.36 2924.17 62.76 o -1 9 1 105.58 99.15 17.88 o 0 9 1 1197.47 1078.59 62.07 o 1 9 1 105.15 160.97 40.00 o 2 9 1 2905.49 3025.15 97.65 o 3 9 1 47.44 67.48 20.46 o 4 9 1 1844.92 1817.09 59.72 o 5 9 1 76.96 87.45 25.71 o 6 9 1 1006.43 760.35 73.96 o 7 9 1 133.70 44.65 51.61 o 8 9 1 172.78 112.67 141.23 o 9 9 1 177.42 0.00 60.49 o -5 10 1 124.47 0.00 72.42 o -4 10 1 218.26 124.07 76.20 o -3 10 1 410.90 420.05 58.67 o 0 10 1 128.28 231.04 77.79 o 1 10 1 372.19 415.32 53.11 o 2 10 1 44.12 60.88 29.23 o 4 10 1 223.19 0.00 52.27 o 2 0 2 23676.18 21362.59 251.95 o 3 0 2 692.93 676.07 8.54 o 4 0 2 9410.03 8273.72 76.75 o 5 0 2 620.09 609.90 9.62 o 6 0 2 15220.30 15063.60 133.35 o 7 0 2 332.62 377.22 8.80 o 8 0 2 4844.86 4573.73 45.17 o 9 0 2 1.67 0.00 5.08 o 10 0 2 25.55 39.94 8.26 o 11 0 2 379.79 350.68 12.87 o 12 0 2 64.40 98.68 9.00 o 13 0 2 150.14 157.15 11.25 o 14 0 2 91.47 125.40 12.99 o 15 0 2 18.85 40.51 20.10 o 16 0 2 7.71 15.41 20.39 o 17 0 2 118.36 99.38 28.75 o -17 1 2 16.50 0.00 39.12 o -16 1 2 213.60 261.50 24.84 o -15 1 2 7.88 8.62 16.68 o -14 1 2 1197.58 1214.77 30.25 o -13 1 2 57.92 73.58 9.60 o -12 1 2 3538.56 3549.48 44.05 o -11 1 2 138.64 154.86 10.45 o -10 1 2 2070.81 2094.13 25.97 o -9 1 2 1696.59 1653.55 21.06 o -8 1 2 616.46 588.73 11.91 o -7 1 2 5615.52 5947.78 55.59 o -6 1 2 2861.71 2780.15 28.76 o -5 1 2 1781.47 1742.31 22.38 o -4 1 2 14496.99 13771.19 133.10 o -3 1 2 14543.52 14144.75 139.75 o -2 1 2 2577.64 2735.95 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