#------------------------------------------------------------------------------ #$Date: 2023-10-10 05:19:25 +0300 (Tue, 10 Oct 2023) $ #$Revision: 286864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022898.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_2022898 _cell_angle_alpha 90.000 _cell_angle_beta 107.081 _cell_angle_gamma 90.000 _cell_length_a 28.0626 _cell_length_b 9.2719 _cell_length_c 14.6075 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.8035 _cod_data_source_file lo5093KA803_0m_def-pyro_1_2sup12.hkl _cod_data_source_block KA803_0m_def-pyro_1_2 _shelx_title ' KA803_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 681.42 777.43 11.31 o 10 0 0 646.67 883.90 13.14 o 14 0 0 515.01 565.80 10.67 o 18 0 0 12183.26 13556.00 207.69 o 20 0 0 6654.90 8348.31 117.28 o 22 0 0 12506.70 15122.43 242.22 o 24 0 0 3282.08 4705.57 164.64 o 28 0 0 4353.63 5732.19 151.64 o 30 0 0 275.39 386.51 24.43 o 32 0 0 515.72 785.91 28.89 o 1 1 0 720.29 517.18 12.12 o 3 1 0 2757.80 2504.48 28.16 o 5 1 0 55989.98 71639.37 4148.17 o 7 1 0 96829.96 145147.46 7422.93 o 9 1 0 18807.61 19675.62 305.05 o 11 1 0 21049.69 22316.59 261.67 o 13 1 0 4021.45 4101.46 54.02 o 15 1 0 29837.08 33858.59 396.78 o 17 1 0 5851.41 6966.09 73.81 o 19 1 0 207.65 309.37 8.21 o 21 1 0 87.00 86.49 4.41 o 23 1 0 42091.61 46225.98 550.72 o 25 1 0 65.30 78.70 3.86 o 27 1 0 1579.96 1826.91 39.01 o 29 1 0 1814.66 2026.90 57.26 o 31 1 0 5780.12 6425.56 104.20 o 33 1 0 23.61 28.69 8.10 o 0 2 0 72864.40 62540.73 3271.89 o 2 2 0 1257.33 1103.00 12.99 o 4 2 0 7230.16 6844.49 87.30 o 6 2 0 3575.96 3467.59 34.68 o 8 2 0 4633.38 4674.48 48.97 o 10 2 0 1117.73 1050.41 11.02 o 12 2 0 280.38 312.02 4.21 o 14 2 0 2904.27 3349.61 30.88 o 16 2 0 906.39 899.77 10.57 o 18 2 0 3231.50 3322.45 46.18 o 20 2 0 959.18 978.65 13.46 o 22 2 0 7248.39 7720.41 100.13 o 24 2 0 31.12 27.15 2.86 o 26 2 0 7.36 6.19 3.58 o 28 2 0 65.11 81.00 11.03 o 30 2 0 266.10 295.38 14.31 o 32 2 0 342.06 332.93 13.35 o 1 3 0 16640.36 14121.26 306.44 o 3 3 0 370.64 278.81 4.57 o 5 3 0 0.00 3.31 1.27 o 7 3 0 6434.92 6380.52 66.90 o 9 3 0 5411.44 5392.43 53.88 o 11 3 0 91.62 121.53 3.80 o 13 3 0 33.58 9.06 1.56 o 15 3 0 514.32 691.92 8.45 o 17 3 0 187.57 175.80 3.69 o 19 3 0 219.68 210.52 4.20 o 21 3 0 249.90 367.66 13.04 o 23 3 0 1272.08 1190.95 13.09 o 25 3 0 121.70 138.69 7.73 o 27 3 0 563.63 603.06 13.01 o 29 3 0 0.31 1.07 5.95 o 31 3 0 395.46 421.31 14.21 o 0 4 0 1273.79 1304.94 26.07 o 2 4 0 22606.92 21907.34 257.81 o 4 4 0 609.11 523.32 7.68 o 6 4 0 8358.79 8605.50 95.80 o 8 4 0 1363.07 1315.21 16.15 o 10 4 0 24479.53 24384.77 252.90 o 12 4 0 3579.05 3803.46 46.45 o 14 4 0 4732.21 5051.64 53.83 o 16 4 0 599.39 673.21 9.97 o 18 4 0 3157.15 3380.38 35.10 o 20 4 0 72.62 66.53 2.92 o 22 4 0 249.89 245.09 6.98 o 24 4 0 12.05 11.72 4.62 o 26 4 0 1053.90 1020.01 21.11 o 28 4 0 330.30 333.66 12.67 o 30 4 0 800.52 827.12 20.13 o 1 5 0 1189.86 1466.47 21.08 o 3 5 0 12416.57 13070.41 144.94 o 5 5 0 8569.16 9661.67 115.03 o 7 5 0 6897.38 7288.83 77.15 o 9 5 0 5022.09 5426.72 57.97 o 11 5 0 327.33 278.76 6.39 o 13 5 0 10497.92 11085.61 123.59 o 15 5 0 475.39 498.12 8.77 o 17 5 0 2463.35 2482.15 29.92 o 19 5 0 1225.47 1239.49 16.69 o 21 5 0 3404.38 3486.54 40.88 o 23 5 0 31.30 47.69 7.15 o 25 5 0 1054.81 1025.24 25.17 o 27 5 0 0.49 -0.49 6.21 o 29 5 0 61.02 34.07 7.38 o 0 6 0 1555.98 1564.61 31.70 o 2 6 0 1146.33 1238.24 17.34 o 4 6 0 125.90 126.59 5.43 o 6 6 0 14.48 11.44 2.84 o 8 6 0 577.89 691.72 10.10 o 10 6 0 3710.77 4014.43 43.92 o 12 6 0 2422.32 2558.58 29.17 o 14 6 0 54.65 83.50 4.04 o 16 6 0 12.64 19.14 3.71 o 18 6 0 10.89 20.91 3.94 o 20 6 0 43.30 49.41 7.77 o 22 6 0 465.85 469.17 14.69 o 24 6 0 479.58 510.22 15.29 o 26 6 0 118.58 99.58 8.15 o 28 6 0 300.72 313.35 14.54 o 1 7 0 3859.75 4025.27 47.07 o 3 7 0 4798.36 4648.97 53.89 o 5 7 0 847.04 941.98 14.61 o 7 7 0 35.77 43.48 3.73 o 9 7 0 1777.99 1879.40 23.85 o 11 7 0 10602.90 10659.22 112.74 o 13 7 0 489.06 485.12 9.38 o 15 7 0 139.14 101.31 5.50 o 17 7 0 6.80 7.01 5.70 o 19 7 0 1696.04 1642.20 32.46 o 21 7 0 834.45 870.48 20.39 o 23 7 0 2039.04 2015.16 37.42 o 25 7 0 363.23 385.47 15.56 o 0 8 0 13272.02 12330.51 195.50 o 2 8 0 293.38 258.27 11.36 o 4 8 0 13.64 -0.23 4.06 o 6 8 0 66.22 53.26 4.57 o 8 8 0 8300.60 7897.51 84.83 o 10 8 0 157.75 134.91 6.36 o 12 8 0 191.11 195.34 10.15 o 14 8 0 25.79 12.54 6.12 o 16 8 0 2747.24 2733.42 54.26 o 18 8 0 39.02 50.61 7.39 o 20 8 0 68.18 39.64 7.87 o 22 8 0 255.47 247.58 18.83 o 24 8 0 460.88 486.71 17.63 o 1 9 0 1439.34 1109.00 19.26 o 3 9 0 247.09 255.17 10.73 o 5 9 0 158.63 147.51 7.94 o 7 9 0 2135.83 1800.99 30.45 o 9 9 0 1252.50 1009.22 31.38 o 11 9 0 14.38 2.10 6.00 o 13 9 0 37.61 28.02 6.54 o 15 9 0 3738.63 3730.86 63.36 o 17 9 0 1230.22 1157.56 24.72 o 19 9 0 6.85 15.59 8.13 o 0 10 0 3066.98 2631.67 67.04 o 2 10 0 39.37 25.25 6.92 o 4 10 0 34.53 38.39 7.62 o 6 10 0 32.55 30.87 7.17 o 8 10 0 1915.39 1680.09 29.95 o 10 10 0 3.85 1.70 6.50 o 12 10 0 175.32 154.45 15.12 o 14 10 0 24.70 26.68 9.14 o 16 10 0 299.18 227.61 11.99 o 1 11 0 9.96 1.70 7.80 o 3 11 0 90.69 94.32 9.25 o 5 11 0 28.67 22.79 12.73 o 7 11 0 17.24 5.25 7.31 o 9 11 0 70.78 59.68 8.21 o -33 1 1 1704.82 1664.34 32.94 o -31 1 1 671.54 734.08 24.70 o -29 1 1 446.86 481.49 18.72 o -27 1 1 145.67 178.10 6.74 o -25 1 1 9810.30 10720.65 153.36 o -23 1 1 1899.60 2105.84 32.69 o -21 1 1 2241.64 2416.38 27.89 o -19 1 1 89.51 89.84 3.07 o -17 1 1 8542.15 9240.51 128.96 o -15 1 1 6080.26 6222.66 115.63 o -13 1 1 1162.97 1473.81 21.23 o -11 1 1 347.80 405.19 7.86 o -9 1 1 28919.35 44103.61 3270.80 o -7 1 1 601.05 556.25 13.44 o -5 1 1 159.92 266.09 6.89 o -3 1 1 3961.23 3738.55 113.84 o -1 1 1 206.21 181.61 4.37 o 1 1 1 2215.30 2017.01 22.47 o 3 1 1 3809.71 3726.03 41.23 o 5 1 1 643.55 617.81 16.16 o 7 1 1 10193.16 9972.31 269.49 o 9 1 1 7146.72 7806.70 166.43 o 11 1 1 90.61 130.83 2.69 o 13 1 1 2473.53 2776.72 29.68 o 15 1 1 10892.20 12043.09 150.43 o 17 1 1 174.04 203.10 4.21 o 19 1 1 571.13 639.74 7.75 o 21 1 1 153.58 154.45 5.11 o 23 1 1 6080.73 7048.61 67.38 o 25 1 1 308.24 365.11 7.65 o 27 1 1 47.05 58.04 5.00 o 29 1 1 4.12 7.08 4.61 o 31 1 1 867.76 916.65 24.54 o -32 2 1 3831.09 3895.76 58.80 o -30 2 1 0.04 4.79 5.79 o -28 2 1 661.29 741.37 23.81 o -26 2 1 227.07 247.42 7.22 o -24 2 1 1067.71 1113.45 18.40 o -22 2 1 1430.36 1527.02 20.23 o -20 2 1 289.98 298.57 4.96 o -18 2 1 282.13 331.76 4.92 o -16 2 1 4015.78 4151.99 41.76 o -14 2 1 1411.40 1520.94 16.91 o -12 2 1 754.12 769.20 9.17 o -10 2 1 8321.59 7808.78 75.13 o -8 2 1 12.56 6.20 0.99 o -6 2 1 2796.60 2653.43 35.82 o -4 2 1 3905.00 3602.80 46.51 o -2 2 1 4058.04 3750.73 44.73 o 0 2 1 4901.91 4546.89 58.29 o 2 2 1 11023.31 9473.04 104.34 o 4 2 1 928.96 881.58 11.28 o 6 2 1 2745.49 2442.24 23.51 o 8 2 1 323.74 365.98 4.74 o 10 2 1 914.52 1001.31 10.33 o 12 2 1 7917.02 8049.84 84.15 o 14 2 1 1517.46 1592.63 16.89 o 16 2 1 536.63 610.81 7.32 o 18 2 1 26.66 26.46 1.97 o 20 2 1 2.30 -0.09 2.60 o 22 2 1 68.17 65.60 3.01 o 24 2 1 1025.26 1098.18 18.12 o 26 2 1 268.00 259.79 12.02 o 28 2 1 641.79 692.44 17.96 o 30 2 1 56.25 49.44 6.50 o 32 2 1 105.04 97.74 7.97 o -31 3 1 8.38 4.79 6.79 o -29 3 1 136.82 137.88 7.58 o -27 3 1 610.65 603.43 14.23 o -25 3 1 574.74 557.96 9.45 o -23 3 1 225.36 215.67 5.24 o -21 3 1 2477.89 2354.80 21.91 o -19 3 1 741.41 741.74 8.42 o -17 3 1 1390.12 1386.57 14.46 o -15 3 1 3902.11 4081.19 39.37 o -13 3 1 300.83 388.30 5.19 o -11 3 1 1109.33 1025.45 12.62 o -9 3 1 988.52 998.35 12.37 o -7 3 1 2940.18 2983.01 36.35 o -5 3 1 3164.41 2892.66 32.92 o -3 3 1 13584.67 12455.26 158.51 o -1 3 1 3292.17 3093.37 39.86 o 1 3 1 20638.96 18212.19 253.44 o 3 3 1 365.54 348.38 5.67 o 5 3 1 36.57 20.53 1.49 o 7 3 1 382.50 426.37 5.56 o 9 3 1 2227.11 2312.62 25.21 o 11 3 1 2838.74 2914.40 40.91 o 13 3 1 3631.37 3640.86 39.09 o 15 3 1 60.06 66.61 2.77 o 17 3 1 0.34 0.31 1.96 o 19 3 1 2989.62 3019.45 28.68 o 21 3 1 454.64 447.41 6.68 o 23 3 1 147.43 141.56 4.89 o 25 3 1 646.11 648.62 18.37 o 27 3 1 23.29 41.00 5.65 o 29 3 1 26.87 21.34 6.15 o 31 3 1 850.41 893.39 19.57 o -30 4 1 1521.30 1531.02 29.77 o -28 4 1 398.28 396.54 15.21 o -26 4 1 431.13 430.75 14.32 o -24 4 1 0.29 -3.55 3.08 o -22 4 1 4513.75 4518.22 44.29 o -20 4 1 94.66 105.52 3.53 o -18 4 1 48.54 51.71 2.52 o -16 4 1 333.32 336.93 5.55 o -14 4 1 277.36 286.11 5.41 o -12 4 1 4496.47 4586.88 48.27 o -10 4 1 2656.20 2778.10 30.27 o -8 4 1 195.10 128.38 4.36 o -6 4 1 522.72 630.23 8.86 o -4 4 1 8140.97 7882.21 93.85 o -2 4 1 103.10 67.61 2.92 o 0 4 1 807.96 677.40 9.85 o 2 4 1 2170.51 2187.71 25.64 o 4 4 1 205.09 161.00 4.03 o 6 4 1 2230.04 2376.10 29.61 o 8 4 1 480.46 561.16 11.03 o 10 4 1 842.71 816.96 10.25 o 12 4 1 201.74 214.48 5.16 o 14 4 1 37.09 34.54 2.58 o 16 4 1 18.61 12.08 2.49 o 18 4 1 25.98 17.24 3.51 o 20 4 1 2951.83 2851.90 30.17 o 22 4 1 206.79 194.50 6.71 o 24 4 1 59.68 60.87 7.37 o 26 4 1 95.66 80.19 6.58 o 28 4 1 350.47 328.18 12.75 o 30 4 1 145.48 122.70 9.67 o -29 5 1 98.30 76.23 7.95 o -27 5 1 25.50 20.03 6.49 o -25 5 1 63.72 52.43 4.61 o -23 5 1 6.92 15.27 4.98 o -21 5 1 769.12 770.85 12.27 o -19 5 1 122.08 111.56 4.21 o -17 5 1 442.24 456.80 7.19 o -15 5 1 251.41 271.42 5.50 o -13 5 1 146.18 128.21 5.45 o -11 5 1 1441.66 1396.96 15.85 o -9 5 1 121.93 123.14 4.52 o -7 5 1 3478.06 3567.27 43.98 o -5 5 1 2.95 -3.27 2.18 o -3 5 1 3295.34 3529.77 40.77 o -1 5 1 137.39 112.01 4.51 o 1 5 1 5705.20 6146.04 73.98 o 3 5 1 78.18 86.35 3.66 o 5 5 1 1721.79 1802.92 23.44 o 7 5 1 43.86 28.21 2.38 o 9 5 1 1160.76 1168.94 15.24 o 11 5 1 178.66 214.67 4.92 o 13 5 1 519.63 555.17 9.23 o 15 5 1 329.84 354.29 7.39 o 17 5 1 46.84 53.61 3.62 o 19 5 1 291.71 293.84 7.50 o 21 5 1 7.32 5.73 4.45 o 23 5 1 168.88 164.90 11.10 o 25 5 1 0.59 -4.21 6.28 o 27 5 1 150.72 135.74 9.13 o 29 5 1 21.32 14.26 7.10 o -28 6 1 199.82 193.02 11.88 o -26 6 1 2900.99 2921.67 50.88 o -24 6 1 458.57 446.20 17.21 o -22 6 1 545.07 540.88 15.43 o -20 6 1 1.68 -0.09 4.67 o -18 6 1 4087.17 4077.27 47.81 o -16 6 1 395.33 393.82 7.86 o -14 6 1 741.32 788.59 10.73 o -12 6 1 1231.72 1266.44 15.16 o -10 6 1 250.89 270.73 7.52 o -8 6 1 88.40 102.80 4.50 o -6 6 1 3254.45 3325.09 41.62 o -4 6 1 2359.93 2412.16 29.06 o -2 6 1 8.51 6.10 2.49 o 0 6 1 1633.77 1565.60 21.13 o 2 6 1 0.97 5.10 2.62 o 4 6 1 2201.98 2306.18 29.68 o 6 6 1 1110.01 1088.68 14.83 o 8 6 1 1723.29 1739.22 21.83 o 10 6 1 750.04 803.30 10.66 o 12 6 1 55.47 41.95 2.98 o 14 6 1 283.38 284.50 7.39 o 16 6 1 3265.93 3184.67 37.99 o 18 6 1 1215.47 1186.99 19.52 o 20 6 1 0.27 1.40 5.38 o 22 6 1 25.18 12.35 6.49 o 24 6 1 742.39 726.65 20.85 o 26 6 1 439.73 431.14 15.07 o -27 7 1 9.46 10.91 7.95 o -25 7 1 826.17 802.56 20.51 o -23 7 1 266.71 253.12 13.60 o -21 7 1 70.27 55.96 8.51 o -19 7 1 11.91 8.35 6.76 o -17 7 1 1197.77 1135.73 18.74 o -15 7 1 2.32 3.25 3.52 o -13 7 1 353.64 350.30 8.24 o -11 7 1 1020.41 1043.28 16.40 o -9 7 1 99.88 72.56 4.20 o -7 7 1 576.01 571.00 10.81 o -5 7 1 152.85 202.90 6.91 o -3 7 1 20.55 14.85 3.25 o -1 7 1 1.04 -1.60 3.02 o 1 7 1 296.90 287.10 7.20 o 3 7 1 364.05 397.84 11.76 o 5 7 1 510.57 496.73 10.42 o 7 7 1 55.52 43.43 3.54 o 9 7 1 27.08 28.36 3.48 o 11 7 1 962.36 962.41 12.79 o 13 7 1 85.50 85.94 4.45 o 15 7 1 149.95 145.75 8.13 o 17 7 1 90.88 72.43 6.71 o 19 7 1 1.69 8.07 6.66 o 21 7 1 5.94 9.04 6.33 o 23 7 1 0.17 1.69 7.67 o 25 7 1 0.80 3.04 10.26 o -24 8 1 183.13 166.54 10.60 o -22 8 1 402.09 461.22 16.91 o -20 8 1 214.20 206.23 11.73 o -18 8 1 926.06 913.10 21.10 o -16 8 1 994.24 961.39 17.37 o -14 8 1 57.14 65.03 7.59 o -12 8 1 173.21 155.86 11.05 o -10 8 1 3229.42 3276.68 61.58 o -8 8 1 268.97 256.50 11.52 o -6 8 1 15.38 3.19 3.79 o -4 8 1 2437.66 2276.80 28.72 o -2 8 1 1034.86 943.02 14.56 o 0 8 1 397.76 483.28 9.91 o 2 8 1 0.35 -0.32 3.72 o 4 8 1 1150.07 1024.42 16.21 o 6 8 1 67.97 65.46 4.57 o 8 8 1 1282.51 1160.93 16.75 o 10 8 1 5.77 1.53 4.28 o 12 8 1 2593.45 2664.64 37.89 o 14 8 1 0.87 2.17 6.10 o 16 8 1 737.34 736.82 18.74 o 18 8 1 211.28 201.30 11.12 o 20 8 1 325.87 341.73 14.67 o 22 8 1 319.24 323.65 15.10 o -21 9 1 162.48 154.05 11.82 o -19 9 1 150.23 136.99 8.70 o -17 9 1 113.59 75.17 7.95 o -15 9 1 1205.74 1167.78 25.49 o -13 9 1 504.12 487.09 14.70 o -11 9 1 1232.07 1227.97 26.44 o -9 9 1 4.32 -0.24 6.96 o -7 9 1 1474.45 1378.30 24.70 o -5 9 1 175.58 143.78 7.77 o -3 9 1 140.02 146.20 9.74 o -1 9 1 321.57 377.58 11.00 o 1 9 1 2664.74 2482.79 39.57 o 3 9 1 1054.10 951.84 18.96 o 5 9 1 53.44 42.73 5.98 o 7 9 1 536.54 546.55 14.09 o 9 9 1 966.43 900.88 31.89 o 11 9 1 27.69 21.86 6.45 o 13 9 1 813.78 855.28 18.89 o 15 9 1 228.62 236.73 13.26 o 17 9 1 100.09 86.73 9.04 o 19 9 1 466.75 511.27 18.08 o -16 10 1 7.72 20.93 7.83 o -14 10 1 20.92 29.26 9.11 o -12 10 1 263.85 261.94 15.10 o -10 10 1 48.13 24.29 8.14 o -8 10 1 9.70 10.15 6.30 o -6 10 1 4.25 -0.37 6.61 o -4 10 1 990.44 859.23 21.73 o -2 10 1 266.72 259.69 13.07 o 0 10 1 89.39 100.08 8.59 o 2 10 1 1038.92 1064.33 28.44 o 4 10 1 106.98 72.44 7.78 o 6 10 1 87.98 133.95 8.27 o 8 10 1 260.65 234.41 12.00 o 10 10 1 722.22 768.49 17.10 o 12 10 1 93.23 82.59 8.54 o 14 10 1 2.22 6.58 7.73 o -9 11 1 204.76 191.14 12.50 o -7 11 1 87.83 108.78 9.81 o -5 11 1 306.29 300.36 15.34 o -3 11 1 37.59 33.94 8.30 o -1 11 1 625.14 689.61 20.07 o 1 11 1 0.05 6.88 7.89 o 3 11 1 40.74 41.66 8.61 o 5 11 1 36.83 31.97 7.79 o 7 11 1 1.98 6.18 7.72 o 9 11 1 8.92 6.16 12.13 o -34 0 2 177.54 134.86 13.85 o -32 0 2 10057.52 9823.61 224.04 o -30 0 2 549.02 491.57 18.71 o -28 0 2 0.25 6.92 5.10 o -26 0 2 9757.76 10270.72 348.02 o -24 0 2 33205.74 34507.99 838.06 o -22 0 2 2038.31 2237.30 50.89 o -20 0 2 397.53 400.75 7.72 o -18 0 2 23763.91 23269.70 348.50 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