#------------------------------------------------------------------------------ #$Date: 2020-04-04 08:03:05 +0300 (Sat, 04 Apr 2020) $ #$Revision: 250121 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243337.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_2243337 _cell_angle_alpha 90.000 _cell_angle_beta 99.130 _cell_angle_gamma 90.000 _cell_length_a 10.0704 _cell_length_b 16.2514 _cell_length_c 16.1749 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.6509 _cod_data_source_file ex20302sup4.hkl _cod_data_source_block 2 _shelx_title ' bufbd07mo_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 416.82 _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 25131.01 25868.75 396.05 o 3 0 0 860.05 995.37 23.75 o 4 0 0 25.19 30.92 7.56 o 5 0 0 267.12 320.98 17.12 o 6 0 0 17223.46 18158.42 267.68 o 7 0 0 16122.95 16521.41 251.83 o 8 0 0 12706.00 12362.61 235.68 o 9 0 0 859.72 889.81 51.45 o 10 0 0 7354.99 7332.23 195.49 o 11 0 0 2485.37 2435.61 144.02 o 12 0 0 48.99 37.97 23.14 o 13 0 0 52.51 68.65 29.67 o 14 0 0 659.84 848.74 128.47 o 2 1 0 18029.23 18950.51 313.65 o 3 1 0 13072.40 13009.01 129.80 o 4 1 0 21514.01 21814.97 201.60 o 5 1 0 9882.57 9546.52 100.07 o 6 1 0 17831.88 18307.80 204.09 o 7 1 0 5709.62 5582.26 80.46 o 8 1 0 149.66 141.60 11.54 o 9 1 0 983.73 980.75 35.75 o 10 1 0 3024.98 2951.76 67.60 o 11 1 0 785.78 828.90 48.90 o 12 1 0 2401.12 2421.71 103.81 o 13 1 0 2086.48 2135.81 100.56 o 14 1 0 3935.57 4491.73 413.68 o 0 2 0 63714.43 36023.80 28872.79 o 1 2 0 22523.48 22743.21 543.12 o 2 2 0 11045.13 11149.60 142.71 o 3 2 0 44.83 28.21 5.97 o 4 2 0 1934.25 2308.48 32.68 o 5 2 0 862.25 1053.19 27.78 o 6 2 0 12785.96 12848.09 140.29 o 7 2 0 1909.90 1982.14 37.81 o 8 2 0 9575.91 9571.71 126.83 o 9 2 0 5956.74 5950.26 92.38 o 10 2 0 6391.36 6403.10 117.25 o 11 2 0 2360.82 2404.13 66.46 o 12 2 0 668.37 699.04 56.56 o 13 2 0 9.27 13.29 26.06 o 14 2 0 373.63 292.81 61.94 o 1 3 0 6430.99 6605.21 104.91 o 2 3 0 55749.75 55008.25 637.67 o 3 3 0 8323.42 8350.94 92.64 o 4 3 0 64418.57 65116.46 648.63 o 5 3 0 8682.11 9064.35 96.82 o 6 3 0 15229.93 15046.37 152.96 o 7 3 0 1426.93 1451.19 31.93 o 8 3 0 1271.39 1330.24 32.19 o 9 3 0 1188.56 1298.90 36.16 o 10 3 0 1227.01 1194.51 37.55 o 11 3 0 1319.68 1321.41 54.17 o 12 3 0 3794.22 4053.75 318.96 o 13 3 0 2680.01 2818.16 140.89 o 0 4 0 8985.98 8565.31 143.92 o 1 4 0 8290.36 8300.20 138.30 o 2 4 0 50667.47 50726.98 666.17 o 3 4 0 22722.14 23647.05 403.42 o 4 4 0 394.38 351.57 13.47 o 5 4 0 850.48 932.58 21.82 o 6 4 0 6184.86 5867.09 75.83 o 7 4 0 206.42 224.83 11.72 o 8 4 0 6941.63 6824.01 91.00 o 9 4 0 2379.03 2430.74 46.85 o 10 4 0 2026.01 2040.52 61.51 o 11 4 0 359.19 335.57 34.86 o 12 4 0 1.14 25.01 23.27 o 13 4 0 27.93 16.27 31.45 o 14 4 0 54.72 68.03 42.94 o 1 5 0 677.60 745.84 19.31 o 2 5 0 4195.90 3967.73 87.69 o 3 5 0 17135.32 17442.16 245.38 o 4 5 0 35193.66 35767.35 707.96 o 5 5 0 2193.28 2019.38 53.80 o 6 5 0 2263.92 2293.59 38.41 o 7 5 0 318.84 304.26 18.42 o 8 5 0 18.66 41.58 6.28 o 9 5 0 2.97 19.63 5.60 o 10 5 0 1147.00 1033.67 75.82 o 11 5 0 792.79 813.76 56.35 o 12 5 0 2748.75 2932.81 143.46 o 13 5 0 1152.42 1339.75 98.27 o 14 5 0 1498.33 1380.47 131.83 o 0 6 0 45950.94 45964.83 617.90 o 1 6 0 250.74 363.61 14.86 o 2 6 0 33192.57 33309.00 453.14 o 3 6 0 3197.94 3254.34 58.85 o 4 6 0 21.49 24.01 8.48 o 5 6 0 574.94 563.25 30.10 o 6 6 0 2356.82 2284.57 49.40 o 7 6 0 1380.08 1312.67 47.05 o 8 6 0 5261.10 5250.43 104.28 o 9 6 0 3092.55 3051.02 63.52 o 10 6 0 5817.25 5679.42 116.69 o 11 6 0 575.44 542.99 61.43 o 12 6 0 722.70 908.26 80.52 o 13 6 0 57.11 -22.51 32.42 o 14 6 0 55.16 37.82 38.52 o 1 7 0 643.48 606.89 13.09 o 2 7 0 6668.65 6807.27 99.63 o 3 7 0 1727.42 1635.37 63.64 o 4 7 0 14454.08 13906.64 235.75 o 5 7 0 3181.83 3271.34 78.50 o 6 7 0 1978.20 2067.26 76.35 o 7 7 0 357.03 409.14 25.28 o 8 7 0 1072.92 979.54 40.87 o 9 7 0 281.79 262.14 29.13 o 10 7 0 1099.67 1037.09 73.84 o 11 7 0 230.45 191.45 39.32 o 12 7 0 1664.64 1677.27 111.12 o 13 7 0 341.11 400.56 57.96 o 14 7 0 488.77 516.53 91.01 o 0 8 0 6450.24 5935.50 101.27 o 1 8 0 4264.33 4079.49 63.72 o 2 8 0 3216.14 3159.41 48.12 o 3 8 0 19.86 16.40 5.77 o 4 8 0 1544.15 1543.05 34.64 o 5 8 0 35.97 21.63 7.23 o 6 8 0 566.22 597.28 39.51 o 7 8 0 5.38 10.61 9.16 o 8 8 0 2197.17 2294.51 78.07 o 9 8 0 3201.48 3006.10 103.27 o 10 8 0 4257.38 4120.63 213.45 o 11 8 0 302.09 289.30 60.70 o 12 8 0 54.09 74.59 34.93 o 13 8 0 104.66 175.62 43.56 o 1 9 0 332.31 424.90 17.97 o 2 9 0 11005.66 11132.37 127.09 o 3 9 0 1617.10 1721.91 38.77 o 4 9 0 6487.35 6317.68 126.84 o 5 9 0 1897.60 1982.14 58.44 o 6 9 0 8514.96 8825.13 157.07 o 7 9 0 595.81 594.79 56.28 o 8 9 0 1181.86 1090.36 55.62 o 9 9 0 52.93 109.21 18.93 o 10 9 0 316.03 296.84 33.17 o 11 9 0 317.83 338.58 40.92 o 12 9 0 2168.96 2398.14 144.11 o 13 9 0 757.54 726.28 104.26 o 0 10 0 12215.46 12494.07 349.49 o 1 10 0 4221.23 4378.53 76.88 o 2 10 0 16.49 5.76 3.24 o 3 10 0 73.93 68.88 6.71 o 4 10 0 847.77 891.84 30.21 o 5 10 0 48.12 66.89 11.18 o 6 10 0 3175.41 3246.63 75.29 o 7 10 0 338.49 419.64 42.67 o 8 10 0 2032.51 2048.97 65.53 o 9 10 0 207.93 214.47 27.81 o 10 10 0 463.20 496.37 43.82 o 11 10 0 72.60 100.78 24.13 o 12 10 0 206.81 265.60 50.83 o 13 10 0 35.05 101.43 48.07 o 1 11 0 24.38 36.00 6.65 o 2 11 0 644.86 645.36 19.47 o 3 11 0 669.13 742.46 20.01 o 4 11 0 4311.99 4345.65 61.53 o 5 11 0 255.61 221.04 16.48 o 6 11 0 2042.61 2058.52 47.73 o 7 11 0 1385.52 1249.68 45.49 o 8 11 0 15.25 34.06 11.01 o 9 11 0 143.85 97.20 25.07 o 10 11 0 578.47 651.96 56.26 o 11 11 0 10.57 18.64 17.88 o 12 11 0 67.48 101.43 48.07 o 0 12 0 6321.57 6284.40 159.90 o 1 12 0 695.77 708.88 31.22 o 2 12 0 885.02 848.41 26.99 o 3 12 0 295.73 304.84 15.41 o 4 12 0 824.04 859.67 22.56 o 5 12 0 545.42 448.84 31.28 o 6 12 0 105.65 92.17 10.89 o 7 12 0 448.70 448.47 27.56 o 8 12 0 644.84 586.93 37.43 o 9 12 0 77.74 112.90 28.10 o 10 12 0 1120.78 1057.11 91.27 o 11 12 0 71.75 57.43 47.54 o 12 12 0 746.82 1139.79 132.36 o 1 13 0 3189.47 3190.11 67.46 o 2 13 0 323.71 339.00 19.17 o 3 13 0 364.83 383.99 20.78 o 4 13 0 4.60 2.40 4.80 o 5 13 0 4.69 -1.91 5.47 o 6 13 0 144.51 112.85 12.97 o 7 13 0 1343.55 1197.09 45.56 o 8 13 0 1.73 0.64 13.10 o 9 13 0 27.84 15.39 20.52 o 10 13 0 432.20 404.42 48.45 o 11 13 0 689.52 772.94 110.09 o 0 14 0 903.07 813.06 52.68 o 1 14 0 380.69 366.69 21.91 o 2 14 0 56.60 65.51 12.69 o 3 14 0 206.27 199.60 19.83 o 4 14 0 81.79 85.36 9.39 o 5 14 0 20.91 22.03 6.62 o 6 14 0 273.90 252.43 18.85 o 7 14 0 78.88 78.54 11.09 o 8 14 0 101.21 124.21 23.36 o 9 14 0 40.66 16.50 28.63 o 10 14 0 233.56 150.34 34.09 o 11 14 0 76.47 61.50 50.89 o 1 15 0 418.47 479.49 36.57 o 2 15 0 36.50 25.08 10.31 o 3 15 0 375.61 387.95 31.49 o 4 15 0 818.20 794.79 28.51 o 5 15 0 90.99 99.02 9.72 o 6 15 0 210.86 255.10 23.00 o 7 15 0 66.27 28.40 10.29 o 8 15 0 112.37 81.69 33.11 o 9 15 0 31.37 23.05 22.68 o 10 15 0 325.03 404.44 64.79 o 0 16 0 742.42 821.86 56.06 o 1 16 0 1108.84 995.23 45.32 o 2 16 0 1749.74 1652.75 66.67 o 3 16 0 53.35 46.35 15.74 o 4 16 0 16.35 7.73 9.33 o 5 16 0 824.03 911.81 47.03 o 6 16 0 193.61 156.65 23.69 o 7 16 0 1349.56 1331.88 70.86 o 8 16 0 267.18 324.33 54.98 o 9 16 0 138.88 140.55 41.79 o 1 17 0 0.42 1.90 14.89 o 2 17 0 45.04 38.23 18.18 o 3 17 0 92.71 117.38 23.13 o 4 17 0 32.86 34.78 19.16 o 5 17 0 564.64 696.42 49.53 o 6 17 0 23.35 27.77 15.66 o 7 17 0 448.03 335.04 84.11 o 8 17 0 23.32 -19.08 55.49 o 9 17 0 180.07 127.89 40.61 o 0 18 0 15.35 -28.27 32.34 o 1 18 0 2398.88 2644.99 90.56 o 2 18 0 46.10 27.50 27.53 o 3 18 0 145.28 195.85 29.55 o 4 18 0 131.77 92.41 23.13 o 5 18 0 350.20 351.24 37.72 o 6 18 0 91.84 107.83 27.15 o 7 18 0 100.61 100.89 40.25 o 8 18 0 16.09 20.15 37.11 o 1 19 0 20.10 58.34 26.53 o 2 19 0 242.03 203.39 52.13 o 3 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680.52 711.20 30.16 o -6 1 1 1943.04 2235.64 44.60 o -5 1 1 1864.69 1883.54 45.63 o -4 1 1 71.36 84.57 6.03 o -3 1 1 5662.70 5726.20 72.72 o -2 1 1 19726.35 20488.01 391.54 o -1 1 1 221.43 195.92 25.02 o 1 1 1 905.71 937.71 20.61 o 2 1 1 4017.72 4008.17 56.24 o 3 1 1 1893.14 1941.32 28.03 o 4 1 1 508.02 527.46 12.70 o 5 1 1 24.55 31.00 4.40 o 6 1 1 2631.92 2814.17 42.34 o 7 1 1 649.81 625.81 19.04 o 8 1 1 454.64 429.50 25.45 o 9 1 1 696.73 678.72 23.62 o 10 1 1 823.03 839.61 34.47 o 11 1 1 162.31 168.07 41.80 o 12 1 1 68.45 89.18 21.85 o 13 1 1 7.77 41.59 24.70 o -14 2 1 74.70 42.77 63.26 o -13 2 1 140.28 81.08 32.63 o -12 2 1 8.96 12.05 17.55 o -11 2 1 49.22 75.51 15.88 o -10 2 1 1565.38 1574.20 47.91 o -9 2 1 169.95 183.03 15.80 o -8 2 1 199.77 211.11 14.39 o -7 2 1 77.86 63.72 8.11 o -6 2 1 15.08 13.06 5.07 o -5 2 1 12495.46 13401.95 133.67 o -4 2 1 647.19 655.86 22.90 o -3 2 1 11564.65 11489.93 164.09 o -2 2 1 3286.73 3366.25 58.38 o -1 2 1 24.51 28.37 3.16 o 0 2 1 3802.52 3821.48 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1126.05 1117.75 28.08 o 9 3 1 1199.51 1180.11 39.70 o 10 3 1 1873.74 1774.55 47.08 o 11 3 1 1271.15 1330.20 52.81 o 12 3 1 36.59 74.39 28.90 o 13 3 1 80.41 105.32 33.34 o -14 4 1 253.77 358.18 55.16 o -13 4 1 125.37 113.94 35.20 o -12 4 1 378.86 334.27 49.37 o -11 4 1 1715.95 1731.75 62.34 o -10 4 1 1271.10 1168.27 35.16 o -9 4 1 3197.68 2961.05 58.28 o -8 4 1 424.91 441.44 16.40 o -7 4 1 174.77 181.29 9.80 o -6 4 1 1497.13 1514.66 38.87 o -5 4 1 31.58 59.43 6.62 o -4 4 1 15636.56 16643.24 280.33 o -3 4 1 7175.00 7456.73 117.55 o -2 4 1 12970.00 13968.12 195.22 o -1 4 1 26634.46 26515.34 268.98 o 0 4 1 5366.58 5525.63 67.51 o 1 4 1 10279.73 10435.09 134.80 o 2 4 1 781.53 798.81 21.09 o 3 4 1 5323.74 5752.67 83.54 o 4 4 1 2706.56 2844.25 83.86 o 5 4 1 3717.25 4168.32 81.74 o 6 4 1 1563.60 1658.25 33.53 o 7 4 1 63.27 57.76 9.18 o 8 4 1 1266.40 1204.86 28.70 o 9 4 1 92.62 126.03 11.15 o 10 4 1 22.62 29.45 9.63 o 11 4 1 502.04 403.07 29.19 o 12 4 1 6.56 0.08 45.86 o 13 4 1 47.91 89.80 35.57 o -14 5 1 419.11 421.10 77.22 o -13 5 1 52.75 59.88 32.35 o -12 5 1 890.94 892.82 77.19 o -11 5 1 55.85 71.10 17.31 o -10 5 1 124.56 148.64 24.66 o -9 5 1 189.16 299.69 18.76 o -8 5 1 1521.82 1628.55 39.87 o -7 5 1 2608.32 2582.05 49.98 o -6 5 1 3489.49 3435.29 66.83 o -5 5 1 1007.52 805.96 26.90 o -4 5 1 2320.54 2207.40 118.66 o -3 5 1 65.86 56.42 7.72 o -2 5 1 2366.35 2539.69 56.74 o -1 5 1 7068.67 7296.68 73.71 o 0 5 1 1330.29 1218.84 21.70 o 1 5 1 9651.62 9145.75 153.23 o 2 5 1 7760.89 8070.76 107.36 o 3 5 1 15551.80 15509.00 224.30 o 4 5 1 2.55 -0.84 4.45 o 5 5 1 2534.12 2663.81 53.13 o 6 5 1 1610.10 1724.05 33.24 o 7 5 1 1.62 1.39 4.32 o 8 5 1 396.36 357.90 15.46 o 9 5 1 1025.09 1103.06 38.30 o 10 5 1 543.77 492.17 36.35 o 11 5 1 744.67 686.85 55.45 o 12 5 1 793.72 718.24 147.64 o 13 5 1 910.34 870.33 148.08 o 14 5 1 15.53 36.40 41.70 o -14 6 1 26.30 -12.55 41.70 o -13 6 1 728.08 776.65 76.18 o -12 6 1 992.28 1042.65 85.04 o -11 6 1 1746.37 1720.59 148.35 o -10 6 1 880.06 868.87 43.58 o -9 6 1 1868.13 1819.54 50.14 o -8 6 1 939.05 897.18 28.37 o -7 6 1 145.95 143.74 11.45 o -6 6 1 354.87 349.87 17.50 o -5 6 1 885.69 868.12 51.87 o -4 6 1 3824.22 3605.02 57.62 o -3 6 1 17025.80 17355.47 216.34 o -2 6 1 24573.62 25530.87 285.81 o -1 6 1 8041.59 7994.95 93.49 o 0 6 1 808.95 729.92 18.72 o 1 6 1 0.95 8.19 5.48 o 2 6 1 3910.35 4169.06 69.56 o 3 6 1 91.65 74.78 9.18 o 4 6 1 2962.64 2815.35 86.76 o 5 6 1 3448.17 3517.69 121.81 o 6 6 1 2009.33 1892.52 63.27 o 7 6 1 720.31 740.05 42.98 o 8 6 1 2591.62 2463.13 54.31 o 9 6 1 1482.50 1337.28 36.40 o 10 6 1 713.89 769.25 44.07 o 11 6 1 10.56 40.40 17.29 o 12 6 1 49.09 69.58 36.91 o 13 6 1 328.11 289.57 49.93 o 14 6 1 805.96 819.06 107.79 o -14 7 1 724.46 632.98 98.07 o -13 7 1 1220.07 1331.90 212.85 o -12 7 1 1038.34 1028.35 106.29 o -11 7 1 647.66 668.37 85.79 o -10 7 1 37.72 23.58 9.71 o -9 7 1 1885.34 1878.21 55.76 o -8 7 1 3950.14 4129.72 75.11 o -7 7 1 2727.07 2827.06 60.55 o -6 7 1 7731.64 7656.89 154.78 o -5 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