#------------------------------------------------------------------------------ #$Date: 2020-12-05 07:32:57 +0200 (Sat, 05 Dec 2020) $ #$Revision: 259555 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022294.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_2022294 _cell_angle_alpha 90.000 _cell_angle_beta 101.742 _cell_angle_gamma 90.000 _cell_length_a 8.7897 _cell_length_b 14.8937 _cell_length_c 11.1294 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7914 _cod_data_source_file hb7951Isup2.hkl _cod_data_source_block I _shelx_title ' kee24_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.25 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 39591.16 39685.81 176.17 o 4 0 0 1228.37 1428.36 61.80 o 6 0 0 6104.72 6157.07 158.42 o 8 0 0 604.33 565.06 29.49 o 10 0 0 2333.50 2356.73 40.13 o 1 1 0 1943.57 1915.90 19.99 o 2 1 0 8545.32 8381.63 57.66 o 3 1 0 9786.83 9351.41 80.27 o 4 1 0 731.83 733.74 27.83 o 5 1 0 2064.89 2044.04 49.94 o 6 1 0 7.23 5.86 15.57 o 7 1 0 249.88 251.88 12.92 o 8 1 0 2082.28 1949.66 35.08 o 9 1 0 243.79 250.16 15.33 o 10 1 0 1371.11 1364.55 23.17 o 0 2 0 34.77 26.97 4.31 o 1 2 0 3249.07 2736.78 45.20 o 2 2 0 979.54 980.68 22.19 o 3 2 0 13646.75 13905.27 110.65 o 4 2 0 725.55 764.80 30.09 o 5 2 0 16870.98 16663.12 187.66 o 6 2 0 155.29 56.04 39.88 o 7 2 0 16860.46 16717.51 134.73 o 8 2 0 151.76 128.73 13.32 o 9 2 0 1127.25 1093.07 22.77 o 10 2 0 77.06 45.45 7.74 o 1 3 0 782.04 673.23 21.65 o 2 3 0 7186.43 6969.43 76.00 o 3 3 0 3825.34 3583.37 65.67 o 4 3 0 3895.24 3750.98 79.41 o 5 3 0 1056.61 1015.21 46.42 o 6 3 0 873.44 855.47 21.13 o 7 3 0 570.12 558.39 17.47 o 8 3 0 3779.16 3759.90 45.61 o 9 3 0 15.58 8.89 7.47 o 10 3 0 1871.84 1884.58 42.49 o 0 4 0 43684.26 41282.57 586.16 o 1 4 0 133.86 139.28 9.52 o 2 4 0 15581.75 15038.58 136.05 o 3 4 0 244.30 238.79 16.74 o 4 4 0 4360.12 4505.71 81.37 o 5 4 0 1495.75 1527.38 65.08 o 6 4 0 62.93 80.25 7.52 o 7 4 0 339.53 351.23 15.19 o 8 4 0 555.46 581.75 18.16 o 9 4 0 14.66 12.71 8.03 o 10 4 0 863.30 847.94 23.66 o 1 5 0 2841.75 2696.39 34.90 o 2 5 0 251.28 241.21 19.85 o 3 5 0 8444.67 8284.57 95.60 o 4 5 0 178.80 179.17 21.33 o 5 5 0 2622.62 2570.05 79.22 o 6 5 0 41.15 33.72 10.81 o 7 5 0 6.61 15.06 11.03 o 8 5 0 11.21 4.31 9.06 o 9 5 0 201.80 189.04 12.27 o 10 5 0 218.78 189.83 15.37 o 0 6 0 10499.22 9925.04 100.80 o 1 6 0 595.56 601.45 19.44 o 2 6 0 2061.45 1928.60 47.99 o 3 6 0 6103.72 6036.13 88.69 o 4 6 0 165.15 181.95 23.03 o 5 6 0 9479.10 9653.79 156.31 o 6 6 0 997.17 1024.21 28.82 o 7 6 0 6484.80 6572.60 56.90 o 8 6 0 27.42 28.75 9.68 o 9 6 0 1211.38 1151.11 24.25 o 10 6 0 229.71 238.48 15.70 o 1 7 0 8.46 20.66 6.17 o 2 7 0 2851.30 2680.98 59.40 o 3 7 0 85.96 86.48 15.20 o 4 7 0 1257.05 1198.01 53.09 o 5 7 0 250.15 268.85 15.31 o 6 7 0 402.65 417.47 18.16 o 7 7 0 454.71 443.40 18.96 o 8 7 0 3178.80 3147.16 41.99 o 9 7 0 252.22 253.17 15.89 o 10 7 0 1035.73 907.60 28.63 o 0 8 0 12522.04 11959.76 133.14 o 1 8 0 645.49 574.92 27.44 o 2 8 0 9996.38 10087.48 109.89 o 3 8 0 330.39 315.54 25.04 o 4 8 0 2717.26 2975.03 86.82 o 5 8 0 3011.52 2930.54 74.00 o 6 8 0 694.40 693.79 24.18 o 7 8 0 999.53 986.64 28.50 o 8 8 0 185.56 191.91 14.69 o 9 8 0 8.33 2.17 9.06 o 1 9 0 1061.70 965.50 35.88 o 2 9 0 1551.72 1655.67 54.75 o 3 9 0 5012.31 5161.09 100.56 o 4 9 0 1024.12 961.27 40.94 o 5 9 0 1966.15 2051.21 40.35 o 6 9 0 0.05 26.71 14.60 o 7 9 0 1.39 3.81 11.45 o 8 9 0 85.37 73.39 10.70 o 9 9 0 11.81 17.20 7.42 o 0 10 0 12820.03 13039.59 308.19 o 1 10 0 7324.22 7826.13 130.70 o 2 10 0 3338.13 3520.12 83.94 o 3 10 0 2294.05 2413.20 57.23 o 4 10 0 131.00 108.89 24.51 o 5 10 0 2279.98 2352.23 70.92 o 6 10 0 1749.65 1765.53 43.06 o 7 10 0 295.32 295.57 16.54 o 8 10 0 104.01 103.04 10.61 o 9 10 0 635.02 580.41 26.68 o 1 11 0 473.85 440.09 22.76 o 2 11 0 618.29 612.27 22.09 o 3 11 0 930.40 940.08 39.18 o 4 11 0 453.87 437.41 23.36 o 5 11 0 2.02 13.84 9.68 o 6 11 0 180.46 178.58 14.80 o 7 11 0 29.82 40.94 10.08 o 8 11 0 1088.31 1103.47 19.03 o 0 12 0 25.44 61.29 30.56 o 1 12 0 2758.69 2720.72 55.98 o 2 12 0 2677.36 2784.76 64.33 o 3 12 0 537.75 509.03 31.36 o 4 12 0 2623.08 2629.27 67.50 o 5 12 0 2388.98 2396.45 46.14 o 6 12 0 3915.10 3836.65 48.53 o 7 12 0 3643.00 3686.00 52.90 o 8 12 0 860.84 800.38 19.13 o 1 13 0 545.52 574.14 25.65 o 2 13 0 1418.38 1423.05 41.85 o 3 13 0 780.77 869.31 36.34 o 4 13 0 369.22 395.09 24.15 o 5 13 0 978.12 973.78 29.75 o 6 13 0 50.88 43.27 8.79 o 7 13 0 189.67 191.39 11.13 o 0 14 0 6096.46 6327.01 147.82 o 1 14 0 2580.19 2486.09 49.83 o 2 14 0 685.15 774.86 37.90 o 3 14 0 990.56 1044.70 39.94 o 4 14 0 215.57 191.32 16.10 o 5 14 0 568.76 550.96 20.75 o 6 14 0 183.07 179.01 11.95 o 7 14 0 260.79 216.43 11.60 o 1 15 0 84.59 78.20 16.89 o 2 15 0 193.22 165.82 21.20 o 3 15 0 667.90 684.36 27.72 o 4 15 0 379.00 343.95 16.98 o 5 15 0 14.42 5.68 9.75 o 6 15 0 5.50 9.36 7.00 o 0 16 0 54.59 75.55 18.84 o 1 16 0 7.13 -0.67 14.45 o 2 16 0 688.27 665.75 29.42 o 3 16 0 347.89 373.15 20.14 o 4 16 0 1035.69 999.94 29.64 o 5 16 0 532.46 551.60 28.61 o 1 17 0 0.99 -8.10 18.74 o 2 17 0 137.74 171.74 17.21 o 3 17 0 8.53 7.17 11.61 o 4 17 0 107.02 115.48 12.27 o 0 18 0 1421.70 1530.13 63.18 o 1 18 0 2515.04 2323.74 79.95 o 2 18 0 524.79 530.70 37.19 o 3 18 0 418.18 330.92 26.28 o -9 0 1 63.80 43.12 18.63 o -7 0 1 384.33 302.89 28.03 o -5 0 1 20077.74 20499.55 197.71 o -3 0 1 31895.88 30114.65 216.56 o -1 0 1 7221.34 7795.54 70.34 o 1 0 1 1393.52 1746.13 30.45 o 3 0 1 1498.51 1268.23 43.26 o 5 0 1 8373.26 8636.36 147.31 o 7 0 1 9970.55 9656.54 140.40 o 9 0 1 4859.32 4878.89 64.34 o -10 1 1 130.41 103.31 9.32 o -9 1 1 1034.37 1017.19 26.37 o -8 1 1 1891.97 1828.27 34.01 o -7 1 1 1059.70 1070.89 23.06 o -6 1 1 7582.41 7372.26 113.01 o -5 1 1 1087.44 1190.71 33.73 o -4 1 1 9617.80 9634.00 85.72 o -3 1 1 8038.21 8085.26 57.93 o -2 1 1 3.49 6.47 6.15 o -1 1 1 102.75 99.55 7.80 o 0 1 1 224.63 228.57 6.97 o 1 1 1 1524.87 1551.87 23.32 o 2 1 1 628.31 600.52 17.19 o 3 1 1 46.42 59.19 9.40 o 4 1 1 4128.44 3944.21 61.30 o 5 1 1 1375.45 1272.49 45.34 o 6 1 1 1898.19 1858.92 30.46 o 7 1 1 1130.68 1204.17 24.13 o 8 1 1 0.68 4.96 10.05 o 9 1 1 5.39 16.28 9.86 o 10 1 1 308.68 315.12 12.43 o -10 2 1 1166.84 1206.54 25.67 o -9 2 1 316.13 304.78 17.44 o -8 2 1 3436.65 3377.76 42.75 o -7 2 1 290.19 285.63 12.41 o -6 2 1 3406.21 3655.07 101.18 o -5 2 1 1110.50 1113.18 40.46 o -4 2 1 1858.79 1827.86 36.75 o -3 2 1 2626.18 2554.87 38.17 o -2 2 1 1848.38 2140.46 34.19 o -1 2 1 377.40 331.47 16.30 o 0 2 1 1318.97 1503.92 19.99 o 1 2 1 7559.57 7473.17 63.18 o 2 2 1 48512.05 47415.38 222.58 o 3 2 1 184.53 156.36 14.40 o 4 2 1 20731.93 20480.29 174.09 o 5 2 1 51.94 32.91 17.31 o 6 2 1 3849.81 3935.02 38.86 o 7 2 1 718.79 700.56 20.12 o 8 2 1 66.11 50.21 10.01 o 9 2 1 234.58 248.12 13.67 o 10 2 1 89.42 58.19 7.09 o -10 3 1 486.78 488.37 15.15 o -9 3 1 623.19 620.53 20.92 o -8 3 1 1139.58 1152.59 25.85 o -7 3 1 288.33 277.05 11.66 o -6 3 1 1619.71 1558.94 46.98 o -5 3 1 3.84 4.95 18.61 o -4 3 1 1503.92 1322.42 42.60 o -3 3 1 4308.17 4113.78 53.19 o -2 3 1 621.46 530.43 32.94 o -1 3 1 39820.56 37748.19 218.85 o 0 3 1 9161.84 9779.64 58.07 o 1 3 1 11192.09 10423.64 68.17 o 2 3 1 241.84 283.23 17.53 o 3 3 1 86.27 76.74 14.28 o 4 3 1 795.14 804.86 34.57 o 5 3 1 4639.72 4640.01 103.95 o 6 3 1 25.30 31.69 9.72 o 7 3 1 1079.62 1036.82 24.08 o 8 3 1 103.01 98.55 11.75 o 9 3 1 3.19 7.43 7.06 o 10 3 1 11.01 -4.65 4.65 o -10 4 1 252.80 267.28 11.59 o -9 4 1 172.65 150.87 12.96 o -8 4 1 197.21 227.69 14.09 o -7 4 1 1.70 -5.64 10.82 o -6 4 1 27.62 7.83 13.35 o -5 4 1 6165.64 6288.22 127.71 o -4 4 1 1038.57 985.27 47.74 o -3 4 1 19179.02 18335.28 238.64 o -2 4 1 1793.28 1713.56 36.68 o -1 4 1 24922.24 24115.56 112.91 o 0 4 1 618.29 631.50 16.61 o 1 4 1 4341.10 4552.49 57.82 o 2 4 1 4528.19 4252.77 53.33 o 3 4 1 145.21 198.79 18.09 o 4 4 1 2436.58 2549.39 61.91 o 5 4 1 1913.14 1982.25 86.16 o 6 4 1 0.01 8.02 6.53 o 7 4 1 5034.32 4901.62 44.85 o 8 4 1 420.43 418.31 16.50 o 9 4 1 4017.82 4069.13 40.54 o 10 4 1 109.27 106.95 17.97 o -10 5 1 169.52 139.50 10.13 o -9 5 1 269.90 271.38 15.56 o -8 5 1 1656.04 1711.43 30.18 o -7 5 1 458.66 468.18 15.80 o -6 5 1 6998.92 6873.83 51.33 o -5 5 1 782.43 797.23 46.11 o -4 5 1 5995.39 5940.29 105.43 o -3 5 1 628.84 621.14 30.27 o -2 5 1 368.26 470.59 19.12 o -1 5 1 1468.31 1425.94 31.40 o 0 5 1 17.92 14.60 6.69 o 1 5 1 1970.90 2037.70 35.06 o 2 5 1 0.09 1.92 5.52 o 3 5 1 922.12 1057.68 44.82 o 4 5 1 2404.37 2464.75 67.54 o 5 5 1 157.54 114.69 43.19 o 6 5 1 2369.17 2317.20 28.67 o 7 5 1 1.73 10.10 8.31 o 8 5 1 0.69 -4.22 7.68 o 9 5 1 193.61 174.76 10.59 o 10 5 1 418.45 393.42 20.60 o -10 6 1 653.99 659.50 25.69 o -9 6 1 424.63 445.55 15.50 o -8 6 1 947.44 938.57 23.01 o -7 6 1 48.44 62.37 8.85 o -6 6 1 857.37 879.09 20.54 o -5 6 1 951.79 949.71 50.75 o -4 6 1 86.59 94.54 19.25 o -3 6 1 6879.34 6958.32 103.09 o -2 6 1 1756.38 1919.81 38.78 o -1 6 1 210.23 146.74 8.84 o 0 6 1 7690.39 7384.69 62.99 o 1 6 1 452.08 416.02 17.47 o 2 6 1 15630.31 15232.71 208.24 o 3 6 1 2377.47 2265.76 56.99 o 4 6 1 10180.16 9887.87 131.52 o 5 6 1 26.10 53.83 10.27 o 6 6 1 2292.41 2319.02 31.26 o 7 6 1 1661.64 1647.72 27.32 o 8 6 1 554.79 536.50 16.79 o 9 6 1 747.96 801.32 26.90 o 10 6 1 241.44 217.00 12.73 o -10 7 1 411.54 393.38 18.31 o -9 7 1 1053.31 1018.25 21.88 o -8 7 1 318.63 323.54 14.66 o -7 7 1 97.70 116.42 10.45 o -6 7 1 232.09 205.50 18.67 o -5 7 1 42.32 40.13 23.09 o -4 7 1 143.25 107.08 20.41 o -3 7 1 2570.76 2464.17 62.17 o -2 7 1 1120.04 1035.03 39.90 o -1 7 1 10272.43 9866.91 91.58 o 0 7 1 3007.88 3013.58 45.53 o 1 7 1 5509.11 5127.11 56.77 o 2 7 1 487.36 389.12 24.71 o 3 7 1 59.63 51.67 16.54 o 4 7 1 9.45 17.87 15.27 o 5 7 1 2015.28 2010.16 33.86 o 6 7 1 166.05 158.12 14.48 o 7 7 1 632.53 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1 922.96 959.45 41.43 o 3 13 1 122.85 127.27 20.27 o 4 13 1 432.33 422.11 22.26 o 5 13 1 1485.07 1517.72 33.08 o 6 13 1 6.32 5.00 8.33 o 7 13 1 129.52 114.94 7.57 o -7 14 1 267.95 232.89 10.64 o -6 14 1 11.19 15.38 10.17 o -5 14 1 743.82 686.63 36.86 o -4 14 1 2398.57 2399.85 56.15 o -3 14 1 1811.36 1873.87 45.13 o -2 14 1 3198.54 3197.46 55.60 o -1 14 1 1282.16 1285.42 47.86 o 0 14 1 2869.73 2983.92 54.17 o 1 14 1 339.44 317.21 27.42 o 2 14 1 85.77 80.94 20.30 o 3 14 1 416.01 360.64 28.52 o 4 14 1 303.64 308.15 19.89 o 5 14 1 11.21 7.17 8.89 o 6 14 1 432.26 394.86 15.38 o 7 14 1 239.45 225.12 14.58 o -6 15 1 156.03 160.20 14.52 o -5 15 1 730.84 714.41 30.61 o -4 15 1 51.89 55.51 13.19 o -3 15 1 1048.79 1025.82 31.03 o -2 15 1 739.64 694.29 28.74 o -1 15 1 99.62 120.72 16.80 o 0 15 1 637.09 659.97 31.23 o 1 15 1 313.93 330.97 27.03 o 2 15 1 466.73 405.16 27.20 o 3 15 1 224.86 231.29 16.82 o 4 15 1 119.69 124.17 14.97 o 5 15 1 37.59 11.67 9.00 o 6 15 1 62.68 89.86 8.61 o -5 16 1 122.01 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