#------------------------------------------------------------------------------ #$Date: 2022-10-01 05:02:04 +0300 (Sat, 01 Oct 2022) $ #$Revision: 278296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244188.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_2244188 _cell_angle_alpha 90.000 _cell_angle_beta 96.893 _cell_angle_gamma 90.000 _cell_length_a 6.8376 _cell_length_b 17.2694 _cell_length_c 14.9856 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.6996 _cod_data_source_file zl50234sup5.hkl _cod_data_source_block 4 _shelx_title ' ot278_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 687.58 696.91 37.99 o 2 0 0 1541.19 1479.00 77.44 o 3 0 0 1099.17 1202.74 32.18 o 4 0 0 313.31 343.89 20.38 o 5 0 0 5086.47 5054.34 88.19 o 6 0 0 987.70 1064.09 116.89 o 7 0 0 291.55 334.83 27.47 o 8 0 0 2042.53 1949.28 58.46 o 9 0 0 94.69 90.76 34.45 o 1 1 0 3052.83 3113.59 59.31 o 2 1 0 4437.40 4339.81 88.82 o 3 1 0 9.49 17.29 6.70 o 4 1 0 133.80 131.60 11.58 o 5 1 0 1680.76 1904.52 35.59 o 6 1 0 9208.45 9078.48 96.12 o 7 1 0 1950.43 1919.76 49.25 o 8 1 0 65.42 56.78 16.93 o 9 1 0 8.61 -3.11 20.95 o 0 2 0 10685.35 9920.10 278.54 o 1 2 0 8302.42 8444.62 140.94 o 2 2 0 4369.87 4536.10 92.47 o 3 2 0 544.83 583.56 14.01 o 4 2 0 1518.64 1415.27 26.76 o 5 2 0 164.31 197.99 13.08 o 6 2 0 1558.68 1924.57 107.22 o 7 2 0 1.25 7.95 13.11 o 8 2 0 5.07 -14.07 16.86 o 9 2 0 252.77 241.63 27.09 o 1 3 0 1483.08 1375.35 43.72 o 2 3 0 143.71 139.10 11.44 o 3 3 0 14.81 20.59 6.36 o 4 3 0 317.19 295.56 15.52 o 5 3 0 1905.82 1849.68 30.39 o 6 3 0 120.97 140.04 14.15 o 7 3 0 240.31 218.32 18.96 o 8 3 0 565.98 582.18 29.79 o 9 3 0 903.79 889.74 40.68 o 0 4 0 7637.85 7463.70 233.78 o 1 4 0 28.80 5.36 12.05 o 2 4 0 200.31 253.70 12.70 o 3 4 0 4518.92 4398.17 48.66 o 4 4 0 5504.67 5565.52 58.54 o 5 4 0 863.99 929.29 22.37 o 6 4 0 495.52 488.78 30.10 o 7 4 0 229.57 188.58 19.36 o 8 4 0 661.52 692.70 33.71 o 9 4 0 136.38 156.89 28.43 o 1 5 0 11798.53 13056.77 272.02 o 2 5 0 13920.27 13704.34 137.71 o 3 5 0 9017.62 8632.01 84.71 o 4 5 0 0.47 -3.48 6.84 o 5 5 0 608.49 571.18 23.94 o 6 5 0 314.78 340.76 19.17 o 7 5 0 812.55 840.27 32.19 o 8 5 0 66.25 40.71 19.39 o 9 5 0 482.84 458.75 35.88 o 0 6 0 1198.48 1306.84 47.22 o 1 6 0 922.90 958.64 24.30 o 2 6 0 2717.13 2936.36 38.65 o 3 6 0 18032.78 18655.64 168.61 o 4 6 0 10727.07 10456.21 104.28 o 5 6 0 3232.73 3132.54 45.33 o 6 6 0 81.72 88.82 13.79 o 7 6 0 150.02 125.18 18.43 o 8 6 0 626.89 586.35 33.25 o 9 6 0 789.53 719.17 41.98 o 1 7 0 8093.72 8202.40 103.95 o 2 7 0 2788.40 2561.37 41.99 o 3 7 0 3315.57 3394.77 43.47 o 4 7 0 367.14 398.37 16.21 o 5 7 0 60.53 44.40 10.89 o 6 7 0 1104.22 1103.24 30.13 o 7 7 0 626.27 666.43 35.58 o 8 7 0 2.98 7.81 20.72 o 9 7 0 1303.20 1261.77 101.01 o 0 8 0 710.03 664.59 52.64 o 1 8 0 418.41 498.57 19.13 o 2 8 0 758.54 696.28 17.97 o 3 8 0 577.12 557.78 17.03 o 4 8 0 8.87 9.62 8.79 o 5 8 0 1246.12 1293.86 29.70 o 6 8 0 602.61 617.89 25.01 o 7 8 0 467.22 495.55 26.95 o 8 8 0 1068.51 1086.01 45.96 o 9 8 0 5.42 17.16 25.58 o 1 9 0 55.87 47.65 9.43 o 2 9 0 715.54 670.22 18.41 o 3 9 0 432.06 452.93 17.77 o 4 9 0 8.04 11.34 9.55 o 5 9 0 658.32 664.66 24.65 o 6 9 0 522.13 514.60 24.81 o 7 9 0 51.59 24.46 17.45 o 8 9 0 4.56 -6.83 21.98 o 9 9 0 51.82 16.02 29.30 o 0 10 0 11524.36 12293.40 217.01 o 1 10 0 2355.50 2362.32 33.23 o 2 10 0 43.83 24.70 8.08 o 3 10 0 139.52 141.04 12.17 o 4 10 0 42.78 49.88 12.24 o 5 10 0 2010.29 1903.42 38.39 o 6 10 0 1.21 1.75 14.46 o 7 10 0 931.47 1033.00 53.46 o 8 10 0 68.92 57.22 27.08 o 1 11 0 8330.52 8394.37 91.94 o 2 11 0 1735.11 1568.01 33.19 o 3 11 0 274.28 253.05 17.30 o 4 11 0 358.27 432.65 23.41 o 5 11 0 517.14 533.83 28.10 o 6 11 0 2126.99 2210.72 49.80 o 7 11 0 1834.18 1943.41 52.06 o 8 11 0 3.35 -22.97 25.14 o 0 12 0 3497.19 3307.82 120.35 o 1 12 0 4136.83 4148.08 62.07 o 2 12 0 30.31 19.34 9.00 o 3 12 0 461.51 464.34 29.24 o 4 12 0 1896.92 1877.88 43.93 o 5 12 0 294.00 365.55 25.48 o 6 12 0 14.68 -7.76 18.58 o 7 12 0 1029.10 1022.35 46.18 o 8 12 0 919.80 875.92 55.67 o 1 13 0 207.70 227.15 17.85 o 2 13 0 1982.24 1873.42 44.65 o 3 13 0 4969.56 5001.64 83.53 o 4 13 0 119.99 85.01 16.73 o 5 13 0 1882.35 1836.55 65.16 o 6 13 0 217.61 241.83 26.20 o 7 13 0 12.75 -5.17 24.45 o 8 13 0 718.82 696.46 69.94 o 0 14 0 86.91 85.74 22.45 o 1 14 0 12.34 48.86 15.40 o 2 14 0 1.95 2.91 14.32 o 3 14 0 314.14 348.52 25.45 o 4 14 0 307.51 296.75 25.90 o 5 14 0 29.30 36.99 21.81 o 6 14 0 0.09 -8.64 24.17 o 7 14 0 24.44 32.84 27.93 o 1 15 0 76.60 73.68 18.82 o 2 15 0 476.12 446.53 36.95 o 3 15 0 252.21 189.88 22.51 o 4 15 0 458.64 432.70 30.43 o 5 15 0 369.83 380.67 46.79 o 6 15 0 76.90 108.91 29.48 o 7 15 0 41.53 59.56 33.30 o 0 16 0 619.51 645.92 46.87 o 1 16 0 495.02 562.70 35.35 o 2 16 0 531.11 525.28 35.76 o 3 16 0 839.10 833.06 41.85 o 4 16 0 1737.91 1674.70 53.54 o 5 16 0 5.02 14.15 24.14 o 6 16 0 36.64 34.52 29.22 o 7 16 0 20.82 -5.69 34.54 o 1 17 0 1151.69 1228.08 53.16 o 2 17 0 1200.57 1231.42 71.23 o 3 17 0 1393.99 1262.38 92.27 o 4 17 0 49.96 4.88 21.76 o 5 17 0 572.39 560.48 41.13 o 6 17 0 1657.10 1647.58 70.08 o 7 17 0 61.35 126.87 50.54 o 0 18 0 2390.31 2640.23 88.99 o 1 18 0 1599.44 1596.19 57.62 o 2 18 0 317.34 310.35 32.97 o 3 18 0 1365.39 1317.04 57.50 o 4 18 0 12.68 4.06 28.45 o 5 18 0 525.19 523.06 44.76 o 6 18 0 251.21 181.77 38.36 o 1 19 0 934.94 920.64 51.69 o 2 19 0 215.86 296.02 33.39 o 3 19 0 62.66 67.13 28.12 o 4 19 0 41.01 7.31 31.00 o 5 19 0 171.60 130.45 40.96 o 6 19 0 491.40 444.47 47.53 o 0 20 0 181.59 224.22 53.52 o 1 20 0 685.73 762.18 48.11 o 2 20 0 249.66 271.05 35.29 o 3 20 0 5.52 -19.47 29.72 o 4 20 0 35.47 36.28 35.11 o 5 20 0 60.82 26.80 40.47 o 1 21 0 209.38 228.08 37.51 o 2 21 0 133.15 118.85 36.74 o 3 21 0 14.95 51.45 36.01 o 4 21 0 392.70 392.11 50.77 o 5 21 0 243.99 213.25 50.09 o 0 22 0 181.99 368.64 76.95 o 1 22 0 70.36 32.64 35.11 o 2 22 0 166.69 171.08 39.89 o 3 22 0 545.56 494.73 53.36 o 4 22 0 167.34 126.66 49.70 o 1 23 0 91.60 92.04 51.55 o 2 23 0 329.41 281.03 45.24 o 3 23 0 1746.68 1819.97 152.34 o 0 24 0 443.25 554.69 95.46 o 1 24 0 6.85 -1.35 46.51 o 2 24 0 125.78 95.70 39.97 o -9 1 1 33.36 50.00 22.16 o -8 1 1 184.56 171.36 19.05 o -7 1 1 1063.88 1021.49 30.81 o -6 1 1 2.63 6.28 11.26 o -5 1 1 519.72 550.17 20.98 o -4 1 1 279.80 377.97 15.36 o -3 1 1 72.39 57.52 7.41 o -2 1 1 3070.34 3009.21 66.31 o -1 1 1 1433.99 1432.37 31.64 o 0 1 1 6242.45 6413.36 368.64 o 1 1 1 11300.78 11858.78 238.28 o 2 1 1 59.15 71.67 14.82 o 3 1 1 156.62 164.20 10.33 o 4 1 1 92.84 113.30 9.50 o 5 1 1 4927.35 4806.20 60.75 o 6 1 1 948.51 951.57 27.46 o 7 1 1 1695.37 1630.74 37.00 o 8 1 1 197.84 188.33 20.46 o 9 1 1 7.62 -17.45 21.34 o -9 2 1 535.21 504.24 35.04 o -8 2 1 265.30 263.06 30.97 o -7 2 1 383.69 414.10 21.91 o -6 2 1 9464.05 9408.27 102.12 o -5 2 1 4264.84 4237.83 50.28 o -4 2 1 2311.08 2409.17 31.77 o -3 2 1 1537.86 1791.86 24.02 o -2 2 1 1530.36 1487.55 42.39 o -1 2 1 3393.57 3428.61 63.19 o 0 2 1 7452.95 8006.93 176.04 o 1 2 1 772.11 800.39 26.48 o 2 2 1 6872.74 6867.45 115.56 o 3 2 1 926.86 808.70 15.99 o 4 2 1 2125.49 2111.96 29.78 o 5 2 1 634.47 703.88 20.99 o 6 2 1 682.48 756.92 24.81 o 7 2 1 1637.57 1711.14 46.12 o 8 2 1 377.12 351.26 27.31 o 9 2 1 11.24 -8.04 21.51 o -9 3 1 950.39 904.84 56.16 o -8 3 1 398.97 371.14 25.91 o -7 3 1 514.30 556.67 26.22 o -6 3 1 235.96 267.54 27.03 o -5 3 1 184.96 201.89 22.68 o -4 3 1 3590.22 3434.09 40.46 o -3 3 1 1929.99 1693.24 23.34 o -2 3 1 1813.80 1759.79 39.64 o -1 3 1 1618.66 1600.56 47.22 o 0 3 1 9288.57 9744.46 199.66 o 1 3 1 20085.55 19961.83 390.33 o 2 3 1 11332.09 11158.23 114.51 o 3 3 1 670.99 781.84 17.06 o 4 3 1 5484.89 5556.40 58.65 o 5 3 1 7219.70 7179.62 75.43 o 6 3 1 220.22 188.11 15.58 o 7 3 1 0.36 26.04 15.99 o 8 3 1 1109.12 1095.56 42.36 o 9 3 1 451.43 472.88 42.47 o -9 4 1 761.02 772.56 41.74 o -8 4 1 748.93 702.16 31.47 o -7 4 1 20.53 38.70 17.78 o -6 4 1 1334.72 1374.40 39.43 o -5 4 1 4359.51 4277.58 51.13 o -4 4 1 2538.83 2409.15 32.16 o -3 4 1 2503.37 2602.36 32.85 o -2 4 1 1207.63 1030.78 22.89 o -1 4 1 41903.79 43496.11 827.80 o 0 4 1 844.60 928.26 39.99 o 1 4 1 3606.14 3725.75 93.50 o 2 4 1 583.91 520.50 15.32 o 3 4 1 6242.70 6221.50 64.66 o 4 4 1 755.56 775.80 19.92 o 5 4 1 2428.75 2442.02 36.22 o 6 4 1 307.37 312.38 28.05 o 7 4 1 1868.84 1872.15 42.69 o 8 4 1 1569.13 1514.05 47.90 o 9 4 1 208.60 150.43 28.68 o -9 5 1 36.72 44.72 25.07 o -8 5 1 416.56 354.27 26.93 o -7 5 1 320.27 272.98 21.35 o -6 5 1 13.90 27.64 11.80 o -5 5 1 24.80 25.31 8.94 o -4 5 1 1577.77 1599.78 25.53 o -3 5 1 926.81 929.76 18.23 o -2 5 1 1560.58 1681.73 27.26 o -1 5 1 2363.81 2443.83 73.11 o 0 5 1 1707.05 1619.75 93.73 o 1 5 1 14487.86 14292.89 239.33 o 2 5 1 2688.04 2527.78 34.43 o 3 5 1 2.26 -1.96 6.10 o 4 5 1 10.65 -6.43 7.61 o 5 5 1 314.02 293.51 16.67 o 6 5 1 19.86 25.53 12.82 o 7 5 1 59.83 39.72 16.28 o 8 5 1 188.79 121.64 23.95 o 9 5 1 81.97 139.17 29.99 o -9 6 1 219.32 177.14 28.68 o -8 6 1 171.63 155.53 23.22 o -7 6 1 32.42 27.14 15.52 o -6 6 1 34.51 37.94 12.65 o -5 6 1 105.82 91.57 11.71 o -4 6 1 299.29 327.02 15.50 o -3 6 1 3004.84 3198.02 40.60 o -2 6 1 4691.25 4890.20 56.57 o -1 6 1 495.90 512.16 25.19 o 0 6 1 66.14 33.18 14.02 o 1 6 1 1361.22 1313.88 28.93 o 2 6 1 571.77 755.19 17.58 o 3 6 1 1449.78 1376.21 23.80 o 4 6 1 142.49 140.20 11.15 o 5 6 1 15.48 10.56 9.73 o 6 6 1 1234.08 1212.38 31.09 o 7 6 1 1152.92 1107.29 36.39 o 8 6 1 580.80 545.43 34.92 o 9 6 1 52.63 38.07 26.07 o -9 7 1 239.57 230.77 29.96 o -8 7 1 240.96 196.10 24.23 o -7 7 1 30.46 32.67 16.15 o -6 7 1 23.67 15.16 12.23 o -5 7 1 30.41 15.21 9.90 o -4 7 1 3537.84 3462.84 45.01 o -3 7 1 4702.35 4269.42 50.94 o -2 7 1 744.79 850.77 22.87 o -1 7 1 343.32 357.63 28.51 o 0 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1901.86 1910.35 33.83 o -3 9 1 7203.76 7190.88 84.15 o -2 9 1 5876.91 5519.17 66.13 o -1 9 1 78.28 71.54 10.31 o 0 9 1 3429.62 3363.89 55.98 o 1 9 1 1264.74 1280.16 22.47 o 2 9 1 21.71 21.43 8.69 o 3 9 1 740.72 766.80 21.96 o 4 9 1 1696.24 1685.12 33.78 o 5 9 1 3212.75 3198.01 50.51 o 6 9 1 2483.89 2527.98 47.46 o 7 9 1 3.21 14.79 18.24 o 8 9 1 766.65 818.62 45.63 o -8 10 1 533.61 491.35 37.81 o -7 10 1 23.07 -16.69 16.69 o -6 10 1 544.04 523.42 25.40 o -5 10 1 194.42 196.87 20.25 o -4 10 1 223.13 236.86 16.10 o -3 10 1 1019.84 1007.04 24.72 o -2 10 1 3030.93 3013.14 45.93 o -1 10 1 3055.10 2989.30 69.31 o 0 10 1 28.62 40.66 9.41 o 1 10 1 859.87 831.78 22.35 o 2 10 1 6484.55 6730.28 86.36 o 3 10 1 2760.19 2682.86 46.99 o 4 10 1 2964.02 2834.90 52.13 o 5 10 1 119.10 108.69 16.29 o 6 10 1 17.90 13.12 15.95 o 7 10 1 392.39 358.03 28.17 o 8 10 1 8.15 -23.28 24.54 o -8 11 1 130.43 80.69 29.10 o -7 11 1 65.31 75.64 21.20 o -6 11 1 83.79 56.52 17.84 o -5 11 1 280.27 226.26 20.08 o -4 11 1 1979.18 2001.04 39.60 o -3 11 1 5950.17 5937.94 74.93 o -2 11 1 600.43 613.77 19.66 o -1 11 1 119.25 113.91 11.58 o 0 11 1 654.82 630.92 17.40 o 1 11 1 2357.60 2413.19 35.13 o 2 11 1 1155.14 1216.27 29.34 o 3 11 1 412.99 395.04 21.12 o 4 11 1 786.66 882.32 31.28 o 5 11 1 330.17 351.27 24.22 o 6 11 1 34.23 6.06 16.59 o 7 11 1 522.60 544.09 32.27 o 8 11 1 37.46 13.01 26.71 o -8 12 1 154.56 97.11 34.47 o -7 12 1 270.18 234.16 31.15 o -6 12 1 902.98 968.90 41.11 o -5 12 1 902.03 871.23 35.67 o -4 12 1 54.90 65.73 15.39 o -3 12 1 994.20 989.30 34.81 o -2 12 1 656.41 662.87 27.98 o -1 12 1 1218.13 1241.06 30.72 o 0 12 1 1051.28 1083.83 33.10 o 1 12 1 1050.24 982.41 27.80 o 2 12 1 74.53 60.98 10.56 o 3 12 1 650.43 597.18 26.25 o 4 12 1 121.83 127.26 17.82 o 5 12 1 234.67 223.86 22.00 o 6 12 1 1857.73 1756.09 50.99 o 7 12 1 451.70 415.76 35.07 o 8 12 1 50.58 4.10 27.61 o -8 13 1 8.93 12.79 38.74 o -7 13 1 998.81 965.63 48.73 o -6 13 1 577.04 588.64 34.00 o -5 13 1 348.69 283.22 26.87 o -4 13 1 8.21 13.28 16.78 o -3 13 1 55.36 43.56 15.40 o -2 13 1 32.96 32.38 13.95 o -1 13 1 846.82 827.35 30.89 o 0 13 1 3444.09 3492.39 63.09 o 1 13 1 3813.06 3748.18 59.80 o 2 13 1 4477.35 4586.32 69.37 o 3 13 1 156.35 126.47 16.30 o 4 13 1 157.35 153.62 18.94 o 5 13 1 510.36 576.67 33.04 o 6 13 1 2.75 42.95 20.77 o 7 13 1 88.48 120.62 29.12 o 8 13 1 339.45 346.27 58.14 o -8 14 1 153.45 93.17 45.34 o -7 14 1 268.36 325.65 39.92 o -6 14 1 348.65 385.83 37.42 o -5 14 1 3092.24 3325.80 73.78 o -4 14 1 3368.24 3284.84 68.65 o -3 14 1 1078.11 1074.31 38.47 o -2 14 1 804.96 709.85 32.05 o -1 14 1 109.04 121.87 17.67 o 0 14 1 1880.78 1987.81 47.31 o 1 14 1 3.50 14.52 14.40 o 2 14 1 3756.90 3570.39 105.66 o 3 14 1 1908.02 1942.36 49.76 o 4 14 1 673.81 606.32 33.88 o 5 14 1 1117.86 1080.03 53.80 o 6 14 1 1620.57 1673.48 55.38 o 7 14 1 573.66 502.69 40.35 o -7 15 1 30.02 14.44 31.28 o -6 15 1 1060.78 1130.46 110.82 o -5 15 1 14.48 13.68 21.70 o -4 15 1 599.02 663.04 35.79 o -3 15 1 1773.21 1722.26 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