#------------------------------------------------------------------------------ #$Date: 2019-05-14 07:46:42 +0300 (Tue, 14 May 2019) $ #$Revision: 215131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242933.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_2242933 _cell_angle_alpha 90.000 _cell_angle_beta 98.742 _cell_angle_gamma 90.000 _cell_length_a 17.5920 _cell_length_b 14.0777 _cell_length_c 5.7956 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8371 _cod_data_source_file hb7821Isup2.hkl _cod_data_source_block I _shelx_title ' DBRA.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 460.95 _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 2 0 0 1334.26 1391.70 40.00 o 3 0 0 6.06 14.00 8.00 o 4 0 0 6.93 2.00 10.00 o 5 0 0 9456.17 9878.28 227.98 o 6 0 0 20892.84 21584.22 455.97 o 7 0 0 34167.76 34580.07 707.95 o 8 0 0 25118.83 26308.16 677.95 o 9 0 0 188.54 178.81 23.04 o 10 0 0 40.12 55.62 13.63 o 11 0 0 401.59 384.76 14.42 o 12 0 0 9988.20 10310.10 107.80 o 13 0 0 20259.34 20475.40 197.57 o 14 0 0 18540.49 18803.06 176.94 o 15 0 0 3510.44 3287.12 152.61 o 16 0 0 220.75 246.36 17.26 o 17 0 0 740.51 758.72 28.80 o 18 0 0 100.24 125.98 14.17 o 19 0 0 1884.62 1854.65 40.79 o 20 0 0 3941.01 3924.49 63.60 o 1 1 0 1081.75 1094.71 17.67 o 2 1 0 809.32 856.61 16.41 o 3 1 0 34.12 47.82 6.66 o 4 1 0 112.38 117.14 11.05 o 5 1 0 2171.10 2188.57 53.77 o 6 1 0 1471.83 1544.54 46.60 o 7 1 0 2761.09 2906.33 72.00 o 8 1 0 4559.05 4618.33 77.20 o 9 1 0 14169.01 14968.69 184.71 o 10 1 0 969.52 911.53 44.22 o 11 1 0 115.09 135.87 5.99 o 12 1 0 254.46 281.78 9.42 o 13 1 0 1294.01 1329.64 24.73 o 14 1 0 913.76 913.32 21.24 o 15 1 0 638.72 564.62 25.53 o 16 1 0 5275.34 5421.85 58.62 o 17 1 0 1542.28 1542.26 26.03 o 18 1 0 28.86 34.19 6.61 o 19 1 0 45.46 55.20 6.44 o 20 1 0 94.82 82.66 7.11 o 0 2 0 572.52 560.00 17.00 o 1 2 0 220.70 220.30 7.92 o 2 2 0 1736.05 1666.61 39.29 o 3 2 0 1062.05 1009.55 27.25 o 4 2 0 3097.11 2954.31 53.94 o 5 2 0 1921.93 1908.61 39.21 o 6 2 0 538.02 535.61 20.06 o 7 2 0 66.27 64.80 8.28 o 8 2 0 788.04 821.50 24.77 o 9 2 0 1498.07 1530.44 36.72 o 10 2 0 448.25 480.27 18.67 o 11 2 0 462.53 464.01 10.87 o 12 2 0 921.67 953.31 17.57 o 13 2 0 38.26 34.45 4.80 o 14 2 0 88.14 93.06 7.16 o 15 2 0 305.14 313.73 11.72 o 16 2 0 133.01 137.28 8.75 o 17 2 0 272.76 299.02 15.20 o 18 2 0 273.19 271.95 11.83 o 19 2 0 71.87 92.22 8.45 o 20 2 0 7.38 12.07 4.56 o 1 3 0 2729.12 2633.75 26.36 o 2 3 0 828.44 736.77 15.70 o 3 3 0 253.49 223.15 16.79 o 4 3 0 1793.89 1765.65 51.25 o 5 3 0 6703.74 6744.91 130.34 o 6 3 0 2287.42 2267.15 36.31 o 7 3 0 637.66 636.17 18.90 o 8 3 0 6502.71 6821.31 93.66 o 9 3 0 9508.11 9743.02 116.28 o 10 3 0 235.36 225.09 8.88 o 11 3 0 65.69 59.33 5.14 o 12 3 0 2985.99 3064.49 33.82 o 13 3 0 31.91 48.18 5.28 o 14 3 0 657.11 672.90 15.73 o 15 3 0 215.53 219.21 10.15 o 16 3 0 2214.66 2240.49 31.15 o 17 3 0 437.33 443.43 16.38 o 18 3 0 412.29 405.40 14.64 o 19 3 0 349.90 372.81 15.77 o 20 3 0 1.57 8.88 4.76 o 0 4 0 212473.80 199368.70 2627.83 o 1 4 0 8372.04 7793.36 89.73 o 2 4 0 2065.23 2023.53 26.60 o 3 4 0 295.90 304.57 11.67 o 4 4 0 1.16 0.66 4.64 o 5 4 0 5902.60 5925.48 82.48 o 6 4 0 10470.67 9982.82 126.79 o 7 4 0 19313.99 18683.48 215.92 o 8 4 0 15933.51 16691.54 202.52 o 9 4 0 136.30 113.47 13.36 o 10 4 0 3.34 -0.80 3.60 o 11 4 0 344.09 351.72 11.29 o 12 4 0 5946.50 6164.02 59.42 o 13 4 0 11859.64 12120.91 84.35 o 14 4 0 12537.48 12777.94 89.16 o 15 4 0 2524.78 2622.25 35.10 o 16 4 0 278.25 301.02 11.50 o 17 4 0 418.90 428.37 15.54 o 18 4 0 157.73 172.41 10.35 o 19 4 0 1027.34 1028.28 22.04 o 20 4 0 2733.90 2618.98 36.62 o 1 5 0 63.92 46.01 6.73 o 2 5 0 6755.59 6745.38 78.29 o 3 5 0 17.62 30.45 3.94 o 4 5 0 264.58 264.42 11.97 o 5 5 0 280.05 320.13 14.99 o 6 5 0 834.61 918.89 28.17 o 7 5 0 2710.25 2783.72 56.11 o 8 5 0 2806.08 2783.96 59.87 o 9 5 0 11586.51 12225.81 129.06 o 10 5 0 792.07 736.55 15.90 o 11 5 0 67.64 68.56 5.26 o 12 5 0 38.72 49.17 5.08 o 13 5 0 1818.30 1896.60 26.69 o 14 5 0 621.62 586.78 14.29 o 15 5 0 1444.65 1425.13 24.22 o 16 5 0 5618.89 5765.32 70.69 o 17 5 0 1328.78 1413.17 29.40 o 18 5 0 358.63 349.58 13.25 o 19 5 0 282.71 285.49 10.62 o 0 6 0 3924.68 3811.72 83.29 o 1 6 0 836.02 780.06 22.31 o 2 6 0 7651.60 7820.22 112.92 o 3 6 0 7068.98 7024.60 86.41 o 4 6 0 10473.22 10624.14 134.20 o 5 6 0 7197.00 7425.43 103.85 o 6 6 0 2034.49 2074.69 43.67 o 7 6 0 762.11 760.85 26.81 o 8 6 0 3013.28 3002.92 53.50 o 9 6 0 6018.52 6162.17 71.28 o 10 6 0 3506.83 3426.85 43.72 o 11 6 0 2219.40 2158.56 27.98 o 12 6 0 4038.49 4143.37 42.05 o 13 6 0 77.15 87.90 6.39 o 14 6 0 455.32 488.92 13.33 o 15 6 0 1210.60 1188.24 22.32 o 16 6 0 1006.23 1011.69 22.69 o 17 6 0 1445.66 1505.81 27.62 o 18 6 0 1238.19 1223.82 27.41 o 19 6 0 420.00 431.88 19.86 o 1 7 0 2195.83 2117.88 41.41 o 2 7 0 5397.91 5267.50 92.88 o 3 7 0 1045.14 1144.49 37.33 o 4 7 0 5988.19 6250.24 139.16 o 5 7 0 7511.52 7736.03 165.00 o 6 7 0 2483.49 2421.15 50.76 o 7 7 0 0.38 -1.84 5.14 o 8 7 0 4404.65 4536.71 79.77 o 9 7 0 4948.05 5307.74 80.76 o 10 7 0 1.49 6.62 6.53 o 11 7 0 1763.41 1687.76 43.32 o 12 7 0 6035.54 6227.33 77.82 o 13 7 0 539.79 551.47 20.10 o 14 7 0 77.52 97.80 8.41 o 15 7 0 329.49 311.78 13.81 o 16 7 0 432.45 437.61 20.89 o 17 7 0 52.83 71.28 13.93 o 18 7 0 1565.42 1534.75 59.14 o 0 8 0 21302.55 22349.25 343.07 o 1 8 0 1835.74 1742.94 51.55 o 2 8 0 585.28 607.43 28.68 o 3 8 0 1912.71 1898.55 41.69 o 4 8 0 322.12 261.62 15.92 o 5 8 0 978.07 987.43 32.08 o 6 8 0 1503.76 1270.43 37.67 o 7 8 0 4679.56 4574.14 71.85 o 8 8 0 3762.18 3755.48 88.61 o 9 8 0 3.22 10.60 10.68 o 10 8 0 386.87 381.52 20.61 o 11 8 0 553.08 583.31 25.39 o 12 8 0 869.40 874.36 28.17 o 13 8 0 2283.49 2349.44 60.21 o 14 8 0 3850.14 3777.86 101.14 o 15 8 0 758.38 770.56 25.57 o 16 8 0 443.56 446.85 23.54 o 17 8 0 93.17 103.01 14.40 o 18 8 0 371.30 374.02 17.07 o 1 9 0 10.66 7.24 4.88 o 2 9 0 3565.36 3534.19 50.35 o 3 9 0 3.93 8.96 5.09 o 4 9 0 65.10 75.13 7.28 o 5 9 0 6.76 2.83 5.44 o 6 9 0 369.46 370.22 21.38 o 7 9 0 942.97 910.40 34.51 o 8 9 0 1116.90 1072.47 45.00 o 9 9 0 3549.17 3671.80 75.66 o 10 9 0 195.04 184.40 12.92 o 11 9 0 99.85 100.78 13.15 o 12 9 0 8.20 8.72 7.09 o 13 9 0 615.93 580.69 21.46 o 14 9 0 304.04 304.50 14.16 o 15 9 0 951.00 914.02 25.14 o 16 9 0 2374.00 2449.29 70.78 o 17 9 0 463.04 483.56 26.87 o 0 10 0 3406.81 3436.29 93.39 o 1 10 0 523.90 501.43 17.84 o 2 10 0 7219.33 7162.49 80.36 o 3 10 0 8650.14 8412.32 107.74 o 4 10 0 6927.58 7052.14 96.47 o 5 10 0 5214.45 5048.01 78.25 o 6 10 0 1315.55 1309.21 38.66 o 7 10 0 604.00 628.39 23.57 o 8 10 0 2041.84 1965.91 47.87 o 9 10 0 4435.37 4664.41 90.44 o 10 10 0 5193.22 5234.57 76.60 o 11 10 0 2217.73 2136.93 51.27 o 12 10 0 2998.84 3037.03 90.32 o 13 10 0 6.42 1.81 6.73 o 14 10 0 348.80 346.61 18.46 o 15 10 0 658.98 672.19 36.71 o 16 10 0 1647.15 1704.23 52.26 o 1 11 0 1556.84 1575.28 43.93 o 2 11 0 4504.29 4482.62 70.20 o 3 11 0 1011.99 1015.50 30.79 o 4 11 0 4990.11 5202.67 91.05 o 5 11 0 4304.79 4434.27 79.69 o 6 11 0 2010.44 2003.06 46.58 o 7 11 0 111.63 102.27 16.44 o 8 11 0 1537.89 1558.74 46.12 o 9 11 0 1615.96 1717.72 44.19 o 10 11 0 47.33 54.60 9.61 o 11 11 0 3159.35 3360.91 97.99 o 12 11 0 5353.85 5720.23 119.08 o 13 11 0 975.88 961.88 35.07 o 14 11 0 35.44 30.66 7.10 o 15 11 0 505.21 492.41 18.32 o 0 12 0 623.69 717.47 42.97 o 1 12 0 0.76 9.28 8.64 o 2 12 0 70.23 68.81 9.06 o 3 12 0 2627.38 2603.21 83.06 o 4 12 0 1479.99 1406.59 37.52 o 5 12 0 39.73 28.18 7.56 o 6 12 0 1.46 4.23 11.96 o 7 12 0 387.17 333.62 26.27 o 8 12 0 124.48 130.77 16.07 o 9 12 0 349.24 362.50 19.75 o 10 12 0 988.91 968.37 45.52 o 11 12 0 886.86 860.65 41.30 o 12 12 0 92.77 102.82 9.03 o 13 12 0 98.26 118.00 8.67 o 14 12 0 299.51 298.06 16.44 o 1 13 0 0.72 0.63 8.58 o 2 13 0 432.68 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399.05 16.91 o 1 2 1 35031.47 34219.57 460.18 o 2 2 1 31604.79 31950.71 450.39 o 3 2 1 33241.86 33703.30 480.08 o 4 2 1 44768.77 42903.83 688.85 o 5 2 1 8092.40 7984.42 135.80 o 6 2 1 1051.63 1073.02 35.60 o 7 2 1 4030.36 4803.09 90.56 o 8 2 1 5578.17 5688.61 105.53 o 9 2 1 21772.33 21427.01 217.59 o 10 2 1 15592.23 15600.50 118.63 o 11 2 1 11246.03 11152.77 87.91 o 12 2 1 1419.38 1449.67 23.12 o 13 2 1 161.43 339.90 13.66 o 14 2 1 268.04 310.47 12.69 o 15 2 1 5360.38 5095.54 55.74 o 16 2 1 6294.60 6439.94 71.36 o 17 2 1 6412.81 6644.14 80.20 o 18 2 1 3001.56 3184.18 47.86 o 19 2 1 31.27 43.17 6.62 o -20 3 1 3813.58 3892.35 52.60 o -19 3 1 4118.25 4102.25 62.03 o -18 3 1 2688.52 2646.09 38.22 o -17 3 1 1710.43 1651.91 29.35 o -16 3 1 199.38 212.97 10.00 o -15 3 1 572.15 546.01 15.30 o -14 3 1 9.07 78.74 6.96 o -13 3 1 8849.03 8877.12 67.42 o -12 3 1 10737.86 10490.07 73.70 o -11 3 1 3401.48 3375.98 32.82 o -10 3 1 586.68 568.95 13.84 o -9 3 1 466.64 502.55 24.96 o -8 3 1 760.07 925.38 38.94 o -7 3 1 8910.44 9012.21 75.40 o -6 3 1 3253.93 2964.41 34.11 o -5 3 1 20426.13 19497.16 275.45 o -4 3 1 2444.57 2357.58 34.63 o -3 3 1 51.22 447.64 50.80 o -2 3 1 18716.86 18572.10 169.66 o -1 3 1 1617.39 1557.73 24.74 o 0 3 1 21.82 37.89 4.98 o 1 3 1 5659.52 5797.42 88.12 o 2 3 1 19765.43 19750.59 296.25 o 3 3 1 27.54 94.24 13.38 o 4 3 1 3401.75 3957.71 147.99 o 5 3 1 2347.52 2434.39 72.73 o 6 3 1 3010.89 3278.30 91.88 o 7 3 1 4434.78 4873.88 168.89 o 8 3 1 457.47 493.54 37.29 o 9 3 1 225.33 234.02 11.57 o 10 3 1 1441.92 1556.46 26.86 o 11 3 1 4127.90 4377.45 53.88 o 12 3 1 3554.94 3842.27 47.25 o 13 3 1 2453.22 2461.21 35.69 o 14 3 1 2.66 23.91 5.81 o 15 3 1 576.65 569.21 18.00 o 16 3 1 10.89 62.76 8.16 o 17 3 1 1199.72 1339.04 28.62 o 18 3 1 3718.11 3943.08 53.10 o 19 3 1 1804.81 1921.20 33.56 o -20 4 1 211.99 216.53 9.13 o -19 4 1 240.64 255.04 11.88 o -18 4 1 6.94 14.16 5.41 o -17 4 1 42.46 42.14 5.93 o -16 4 1 59.62 87.36 7.09 o -15 4 1 870.61 879.70 19.97 o -14 4 1 2479.60 2434.76 32.38 o -13 4 1 3124.60 3222.11 34.77 o -12 4 1 149.53 156.46 7.47 o -11 4 1 233.29 233.21 7.98 o -10 4 1 1.94 25.18 6.20 o -9 4 1 604.73 611.42 27.45 o -8 4 1 3571.52 3542.19 66.75 o -7 4 1 5759.11 6000.19 142.54 o -6 4 1 4906.22 4839.69 50.03 o -5 4 1 108.89 114.62 8.85 o -4 4 1 1581.75 1596.99 27.50 o -3 4 1 3799.53 3719.55 41.97 o -2 4 1 235.41 307.50 10.10 o -1 4 1 25321.54 25108.60 333.03 o 0 4 1 24294.09 24537.81 246.76 o 1 4 1 2795.82 2678.26 33.13 o 2 4 1 8.29 110.12 13.05 o 3 4 1 273.80 289.84 22.49 o 4 4 1 1234.63 1139.25 47.36 o 5 4 1 2380.38 2482.40 77.62 o 6 4 1 7266.11 7458.78 160.38 o 7 4 1 5649.21 5668.35 139.16 o 8 4 1 1187.18 1116.23 41.91 o 9 4 1 1286.97 1208.17 25.09 o 10 4 1 145.50 144.51 8.55 o 11 4 1 619.33 613.77 16.31 o 12 4 1 3648.46 3694.03 46.02 o 13 4 1 3333.33 3308.59 42.35 o 14 4 1 1153.81 1205.99 23.73 o 15 4 1 509.88 487.46 16.44 o 16 4 1 5.51 12.24 5.42 o 17 4 1 2.14 3.36 5.52 o 18 4 1 425.77 418.63 15.62 o 19 4 1 805.69 751.67 18.32 o 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