#------------------------------------------------------------------------------ #$Date: 2016-09-28 04:56:50 +0300 (Wed, 28 Sep 2016) $ #$Revision: 186806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/42/1544216.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_1544216 _cell_angle_alpha 90.000 _cell_angle_beta 97.857 _cell_angle_gamma 90.000 _cell_length_a 10.6503 _cell_length_b 10.6112 _cell_length_c 11.2086 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bt4027Isup2.hkl _cod_data_source_block I _shelx_title ' 119 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 431.71 _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 8621.46 9056.67 16.14 o 4 0 0 119.67 128.32 7.99 o 6 0 0 6415.88 6487.06 53.83 o 8 0 0 8660.18 8576.99 61.32 o 10 0 0 4391.08 4299.23 43.08 o 12 0 0 931.21 853.16 36.05 o 2 1 0 4611.70 4677.14 17.46 o 3 1 0 14021.01 14740.22 54.29 o 4 1 0 16301.73 16025.96 39.12 o 5 1 0 1018.95 1031.50 7.71 o 6 1 0 12500.60 12399.12 65.37 o 7 1 0 0.10 1.76 4.43 o 8 1 0 819.28 824.94 10.00 o 9 1 0 193.66 194.81 8.27 o 10 1 0 542.68 600.78 15.51 o 11 1 0 51.85 46.43 11.53 o 12 1 0 2430.26 2591.63 38.22 o 0 2 0 2342.45 2562.13 12.70 o 1 2 0 262.81 254.42 4.71 o 2 2 0 31610.80 31165.48 35.66 o 3 2 0 65.26 66.91 3.61 o 4 2 0 836.49 841.85 6.98 o 5 2 0 13.17 19.19 3.90 o 6 2 0 2968.05 2890.44 16.12 o 7 2 0 260.55 281.93 6.58 o 8 2 0 10262.22 10335.56 102.62 o 9 2 0 0.14 4.81 6.91 o 10 2 0 5810.21 5804.94 76.07 o 11 2 0 72.51 59.58 11.20 o 12 2 0 479.57 455.65 16.79 o 1 3 0 1150.11 1149.41 8.52 o 2 3 0 7596.04 7696.29 24.28 o 3 3 0 920.55 941.94 9.32 o 4 3 0 20230.75 20074.52 69.20 o 5 3 0 10.45 9.78 3.85 o 6 3 0 10497.68 10394.43 32.80 o 7 3 0 259.20 268.47 6.52 o 8 3 0 364.62 381.90 9.46 o 9 3 0 257.75 257.00 9.04 o 10 3 0 685.12 715.66 17.49 o 11 3 0 3.90 4.46 8.40 o 12 3 0 2038.66 2233.90 32.64 o 0 4 0 26760.70 26760.36 261.78 o 1 4 0 1937.06 1981.34 11.97 o 2 4 0 15017.31 14528.97 51.04 o 3 4 0 4585.80 4860.26 19.67 o 4 4 0 46.38 61.25 4.65 o 5 4 0 9.08 12.21 4.21 o 6 4 0 7478.42 7718.89 63.08 o 7 4 0 207.28 197.00 7.58 o 8 4 0 7865.63 7824.46 64.73 o 9 4 0 82.16 99.64 8.11 o 10 4 0 4038.64 4038.86 29.95 o 11 4 0 267.51 270.28 14.45 o 1 5 0 926.64 909.41 8.46 o 2 5 0 4900.56 4572.31 33.23 o 3 5 0 280.93 266.76 6.79 o 4 5 0 9540.30 9183.54 43.64 o 5 5 0 177.73 217.55 6.41 o 6 5 0 4632.66 4529.89 29.73 o 7 5 0 1967.93 1960.60 21.66 o 8 5 0 2464.30 2452.84 58.72 o 9 5 0 648.21 634.90 16.37 o 10 5 0 376.13 381.88 15.11 o 11 5 0 185.57 188.29 18.21 o 0 6 0 24362.11 23971.65 66.97 o 1 6 0 20.59 37.06 5.07 o 2 6 0 13938.65 14249.93 75.57 o 3 6 0 256.12 233.22 7.93 o 4 6 0 89.35 103.73 5.99 o 5 6 0 2931.04 2896.66 19.30 o 6 6 0 3314.18 3215.12 22.00 o 7 6 0 659.23 685.47 15.37 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2113.47 2126.05 27.31 o 3 10 0 1551.92 1575.01 22.03 o 4 10 0 126.95 114.64 14.41 o 5 10 0 1544.55 1532.90 29.57 o 6 10 0 1691.38 1631.45 31.49 o 7 10 0 191.54 253.19 18.55 o 1 11 0 2959.91 2866.05 53.22 o 2 11 0 518.62 506.21 20.53 o 3 11 0 655.24 654.44 21.75 o 4 11 0 3518.34 3484.54 42.28 o 5 11 0 220.52 210.86 17.32 o 6 11 0 2106.30 2169.21 38.11 o 0 12 0 1917.79 1908.88 46.35 o 1 12 0 257.61 248.78 18.79 o 2 12 0 1382.34 1420.11 29.72 o 3 12 0 1112.74 1083.19 41.20 o -11 0 1 2458.66 2522.58 35.79 o -9 0 1 496.52 474.49 20.60 o -7 0 1 239.45 245.58 14.19 o -5 0 1 12938.12 13094.31 124.61 o -3 0 1 186369.78 170912.14 476.30 o 3 0 1 26006.36 25192.60 140.73 o 5 0 1 13423.02 12987.51 81.76 o 7 0 1 8364.99 8395.37 86.85 o 9 0 1 750.75 772.98 18.79 o 11 0 1 536.49 573.35 29.18 o -12 1 1 192.51 199.25 13.80 o -11 1 1 1477.31 1458.39 20.16 o -10 1 1 1.55 3.48 8.34 o -9 1 1 8220.42 8196.87 73.59 o -8 1 1 11.76 7.99 5.24 o -7 1 1 10300.45 10320.32 97.75 o -6 1 1 3214.22 3556.31 32.07 o -5 1 1 147.91 125.91 3.84 o -4 1 1 747.79 777.37 5.65 o -3 1 1 11354.93 11263.71 36.07 o -2 1 1 4304.28 4471.31 20.04 o -1 1 1 14997.65 15025.13 49.55 o 1 1 1 26531.21 26640.80 180.63 o 2 1 1 282.85 290.95 5.25 o 3 1 1 9868.81 9893.82 38.00 o 4 1 1 78.39 86.55 3.93 o 5 1 1 205.88 241.27 5.22 o 6 1 1 783.24 766.66 8.25 o 7 1 1 3350.46 3357.28 32.12 o 8 1 1 17.27 9.79 5.56 o 9 1 1 7443.94 7501.46 47.22 o 10 1 1 102.85 116.36 11.20 o 11 1 1 2555.14 2618.02 50.64 o 12 1 1 26.99 24.89 14.57 o -12 2 1 0.88 -4.51 11.11 o -11 2 1 3251.44 3141.74 60.94 o -10 2 1 234.24 252.28 12.11 o -9 2 1 124.60 130.89 7.29 o -8 2 1 70.19 72.06 6.14 o -7 2 1 2301.27 2308.67 21.39 o -6 2 1 25.37 56.57 7.39 o -5 2 1 14306.49 14016.11 46.34 o -4 2 1 2.40 5.28 3.09 o -3 2 1 8402.51 8134.64 17.21 o -2 2 1 3961.68 3858.57 21.15 o -1 2 1 19685.97 19515.72 133.64 o 0 2 1 313.43 355.51 4.16 o 1 2 1 730.84 739.56 6.09 o 2 2 1 1309.99 1328.13 8.06 o 3 2 1 6250.00 6082.00 33.91 o 4 2 1 1266.57 1330.42 10.49 o 5 2 1 27018.38 26832.68 46.09 o 6 2 1 64.52 71.20 4.95 o 7 2 1 9758.21 9641.00 38.96 o 8 2 1 215.17 207.40 7.07 o 9 2 1 56.79 56.87 7.34 o 10 2 1 1.86 2.16 7.50 o 11 2 1 1566.14 1728.48 24.74 o 12 2 1 43.10 31.76 15.78 o -12 3 1 25.59 11.87 13.92 o -11 3 1 927.09 938.67 19.37 o -10 3 1 55.91 55.11 9.07 o -9 3 1 8360.92 8462.54 80.41 o -8 3 1 33.81 30.38 7.48 o -7 3 1 7343.15 7368.86 65.74 o -6 3 1 1238.97 1167.94 9.83 o -5 3 1 3007.19 3069.12 15.05 o -4 3 1 985.83 1037.21 10.43 o -3 3 1 644.30 677.04 9.42 o -2 3 1 24.73 30.08 4.89 o -1 3 1 26807.63 26427.20 124.78 o 0 3 1 2210.42 2293.68 21.51 o 1 3 1 31322.15 30396.93 129.09 o 2 3 1 437.44 502.55 8.38 o 3 3 1 9585.00 9596.70 46.83 o 4 3 1 315.62 286.34 5.91 o 5 3 1 926.74 982.96 8.89 o 6 3 1 410.14 409.86 7.14 o 7 3 1 6097.81 6108.45 55.55 o 8 3 1 5.44 3.81 5.54 o 9 3 1 4079.41 4199.66 37.50 o 10 3 1 13.86 17.95 7.76 o 11 3 1 2796.92 2874.31 30.45 o 12 3 1 12.15 16.74 14.41 o -11 4 1 2072.81 2022.21 27.72 o -10 4 1 58.46 72.04 11.20 o -9 4 1 1498.60 1515.85 17.93 o -8 4 1 28.46 35.72 7.31 o -7 4 1 1353.57 1321.17 15.01 o -6 4 1 2198.08 2237.44 17.41 o -5 4 1 10881.73 10550.75 52.40 o -4 4 1 367.17 367.22 7.93 o -3 4 1 14227.99 14009.25 51.78 o -2 4 1 754.26 805.24 9.20 o -1 4 1 13886.51 13557.19 35.09 o 0 4 1 8520.55 8877.58 26.47 o 1 4 1 658.91 670.01 8.67 o 2 4 1 94.38 67.81 4.15 o 3 4 1 19662.10 19985.46 91.44 o 4 4 1 80.92 84.47 4.30 o 5 4 1 16824.60 16599.42 70.52 o 6 4 1 0.55 10.19 5.54 o 7 4 1 7357.29 7370.86 58.51 o 8 4 1 643.30 642.27 12.93 o 9 4 1 262.63 264.49 9.46 o 10 4 1 563.61 560.52 12.54 o 11 4 1 1166.98 1193.58 17.14 o -11 5 1 2104.63 2021.72 28.63 o -10 5 1 594.34 561.89 16.79 o -9 5 1 3572.42 3605.00 32.90 o -8 5 1 0.47 6.69 9.22 o -7 5 1 8886.40 8678.33 47.13 o -6 5 1 253.27 269.89 10.54 o -5 5 1 327.71 325.84 7.09 o -4 5 1 937.01 906.70 9.44 o -3 5 1 4010.15 3943.07 22.05 o -2 5 1 887.21 847.60 10.06 o -1 5 1 12899.48 12577.49 83.24 o 0 5 1 1.27 8.89 4.61 o 1 5 1 10433.58 10452.62 27.06 o 2 5 1 424.81 480.11 7.43 o 3 5 1 1249.25 1104.36 10.59 o 4 5 1 4799.54 4986.64 24.03 o 5 5 1 1053.06 1105.47 9.98 o 6 5 1 1186.39 1169.88 12.29 o 7 5 1 1799.27 1841.70 21.43 o 8 5 1 258.04 262.45 10.46 o 9 5 1 5493.72 5501.75 51.79 o 10 5 1 12.06 24.60 11.89 o 11 5 1 2032.52 2049.65 36.42 o -11 6 1 1395.47 1414.69 38.62 o -10 6 1 985.25 941.06 20.37 o -9 6 1 341.00 331.75 14.37 o -8 6 1 1756.41 1752.22 23.36 o -7 6 1 986.53 1002.17 14.93 o -6 6 1 185.77 189.53 8.66 o -5 6 1 10057.05 9992.61 62.98 o -4 6 1 15.98 27.86 6.79 o -3 6 1 17136.41 17122.51 97.13 o -2 6 1 1669.81 1634.30 11.89 o -1 6 1 8596.78 8949.50 42.80 o 0 6 1 393.83 360.07 6.82 o 1 6 1 105.22 97.93 5.41 o 2 6 1 1405.01 1505.63 16.60 o 3 6 1 8315.81 8172.35 38.02 o 4 6 1 495.67 489.44 8.07 o 5 6 1 11348.30 11500.68 40.58 o 6 6 1 272.00 295.13 8.86 o 7 6 1 2823.05 2757.15 52.36 o 8 6 1 526.62 493.87 18.79 o 9 6 1 98.08 78.57 14.57 o 10 6 1 387.78 430.10 20.64 o -10 7 1 116.38 109.47 17.57 o -9 7 1 3823.65 3857.58 46.13 o -8 7 1 34.51 35.71 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1 585.03 562.62 22.24 o 7 10 1 1692.22 1713.53 33.92 o -6 11 1 543.34 530.82 22.97 o -5 11 1 77.93 89.67 15.64 o -4 11 1 1903.06 1916.09 26.38 o -3 11 1 252.20 250.16 15.08 o -2 11 1 2394.79 2449.45 35.14 o -1 11 1 1898.22 1959.96 32.15 o 0 11 1 271.13 275.02 17.57 o 1 11 1 3006.22 2945.53 37.57 o 2 11 1 566.83 531.60 20.53 o 3 11 1 1568.45 1581.01 44.63 o 4 11 1 2710.89 2763.76 58.37 o 5 11 1 40.58 53.22 24.03 o -3 12 1 1992.76 1953.71 66.95 o -2 12 1 1028.91 1026.99 27.29 o -1 12 1 659.59 634.71 23.06 o 0 12 1 1796.01 1763.86 32.15 o 1 12 1 50.60 52.36 15.78 o 2 12 1 2045.45 2145.78 53.22 o 3 12 1 867.55 787.93 37.77 o -12 0 2 116.06 137.15 16.35 o -10 0 2 1116.73 1183.48 24.19 o -8 0 2 6297.31 6108.20 120.16 o -6 0 2 46212.57 46456.83 99.70 o -4 0 2 609.82 633.71 10.72 o -2 0 2 532.29 549.70 12.02 o 0 0 2 16440.54 16564.27 99.56 o 2 0 2 24151.95 23742.40 86.69 o 4 0 2 11619.30 12070.26 57.69 o 6 0 2 168.31 160.11 7.07 o 8 0 2 2080.16 2082.85 43.77 o 10 0 2 3457.20 3826.78 42.06 o 12 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