#------------------------------------------------------------------------------ #$Date: 2016-05-14 04:45:43 +0300 (Sat, 14 May 2016) $ #$Revision: 182950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/33/1543319.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_1543319 _cell_angle_alpha 90.000 _cell_angle_beta 92.911 _cell_angle_gamma 90.000 _cell_length_a 14.6923 _cell_length_b 6.1988 _cell_length_c 16.2254 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7288 _cod_data_source_file bt4010Isup2.hkl _cod_data_source_block I _shelx_title ' JTM550_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.73 _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 7671.96 7850.13 173.47 o 4 0 0 94084.34 99515.26 2147.01 o 6 0 0 9773.94 10065.60 236.96 o 8 0 0 338.02 326.48 12.80 o 10 0 0 2242.01 2252.98 52.42 o 12 0 0 505.37 514.68 22.86 o 14 0 0 331.73 332.53 24.56 o 16 0 0 521.47 527.60 37.45 o 18 0 0 31.04 19.00 38.37 o 20 0 0 330.28 308.23 57.85 o 1 1 0 4166.53 4432.56 90.08 o 2 1 0 904.95 813.06 16.51 o 3 1 0 7668.90 8474.27 125.70 o 4 1 0 11576.81 13014.08 199.66 o 5 1 0 252.02 279.04 6.11 o 6 1 0 1710.66 1667.26 26.88 o 7 1 0 319.52 267.06 8.69 o 8 1 0 12419.84 13513.85 208.36 o 9 1 0 2100.45 2158.79 38.19 o 10 1 0 364.97 356.55 10.10 o 11 1 0 255.49 273.85 15.59 o 12 1 0 3740.33 3807.28 72.87 o 13 1 0 1097.72 1111.26 36.14 o 14 1 0 1685.07 1852.61 47.62 o 15 1 0 6.28 10.36 14.24 o 16 1 0 1171.57 1052.38 38.61 o 17 1 0 39.06 44.73 21.74 o 18 1 0 934.39 928.77 48.26 o 19 1 0 59.66 62.69 31.67 o 0 2 0 17918.18 19673.14 504.06 o 1 2 0 9948.20 10192.63 195.36 o 2 2 0 5.00 1.43 2.37 o 3 2 0 266.57 246.40 6.80 o 4 2 0 8058.07 8573.72 137.15 o 5 2 0 5842.91 5930.23 91.81 o 6 2 0 824.24 780.55 13.79 o 7 2 0 73.84 94.73 5.46 o 8 2 0 142.99 134.36 6.17 o 9 2 0 289.26 290.35 10.87 o 10 2 0 2008.98 1988.48 41.80 o 11 2 0 56.05 41.64 8.50 o 12 2 0 1059.06 1045.04 25.97 o 13 2 0 71.34 66.58 12.41 o 14 2 0 235.21 221.47 18.12 o 15 2 0 17.63 21.84 15.95 o 16 2 0 822.68 868.36 37.04 o 17 2 0 59.93 63.45 21.25 o 18 2 0 143.42 123.53 26.06 o 19 2 0 14.08 -5.91 26.90 o 1 3 0 3418.11 3456.02 63.81 o 2 3 0 146.88 151.90 5.49 o 3 3 0 5375.26 5341.74 93.66 o 4 3 0 491.24 479.02 11.06 o 5 3 0 918.66 913.67 18.63 o 6 3 0 80.47 83.68 5.18 o 7 3 0 1188.34 1028.87 22.03 o 8 3 0 312.97 307.97 15.87 o 9 3 0 4138.31 4266.31 89.56 o 10 3 0 71.89 62.06 10.61 o 11 3 0 23.87 24.57 9.86 o 12 3 0 5.31 9.30 10.25 o 13 3 0 797.90 846.32 28.16 o 14 3 0 20.45 20.65 16.20 o 15 3 0 4.30 -2.81 16.68 o 16 3 0 59.85 59.99 19.27 o 17 3 0 99.32 106.14 22.61 o 18 3 0 120.17 110.18 25.80 o 0 4 0 241.90 244.51 11.14 o 1 4 0 3771.13 3769.61 73.87 o 2 4 0 1.44 1.43 4.45 o 3 4 0 370.44 326.18 9.97 o 4 4 0 407.64 420.23 13.23 o 5 4 0 2906.30 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165.62 136.94 11.93 o 8 6 0 54.59 27.70 11.07 o 9 6 0 26.20 28.41 11.85 o 10 6 0 425.07 487.85 20.25 o 11 6 0 351.23 355.86 19.55 o 12 6 0 0.79 4.77 16.55 o 13 6 0 17.58 21.60 20.51 o 14 6 0 301.85 378.59 94.11 o 1 7 0 0.52 -1.24 10.76 o 2 7 0 974.22 1021.25 29.67 o 3 7 0 148.55 134.31 12.60 o 4 7 0 178.81 162.09 15.19 o 5 7 0 224.54 200.07 14.34 o 6 7 0 468.53 446.34 19.44 o 7 7 0 2.13 6.55 12.74 o 8 7 0 279.67 263.47 20.31 o 9 7 0 73.61 66.23 15.48 o 10 7 0 3.27 -4.12 16.66 o 11 7 0 1.72 -14.25 32.16 o 0 8 0 322.81 269.48 25.15 o 1 8 0 97.86 97.58 15.13 o 2 8 0 57.42 44.82 14.65 o 3 8 0 22.33 10.15 14.52 o 4 8 0 91.57 80.19 16.17 o 5 8 0 176.18 192.62 17.60 o 6 8 0 155.38 153.31 17.29 o -19 0 1 127.28 66.90 43.55 o -17 0 1 2240.82 2452.07 170.04 o -15 0 1 1196.01 1226.64 47.68 o -13 0 1 818.62 731.75 29.32 o -11 0 1 1593.82 1489.55 37.11 o -9 0 1 2718.14 2874.45 65.19 o -7 0 1 210.88 287.50 10.03 o -5 0 1 8345.53 8844.72 207.90 o -3 0 1 458.95 448.28 14.42 o -1 0 1 3881.81 4192.96 120.31 o 1 0 1 10073.67 10731.38 307.55 o 3 0 1 6186.70 6577.86 143.15 o 5 0 1 34830.39 38754.53 838.91 o 7 0 1 152.65 122.23 13.05 o 9 0 1 8840.11 9329.94 204.55 o 11 0 1 1459.59 1489.79 51.25 o 13 0 1 1299.03 1269.04 40.91 o 15 0 1 2860.47 2959.79 109.48 o 17 0 1 30.17 23.53 29.60 o 19 0 1 986.32 1135.78 71.13 o -19 1 1 237.12 245.73 41.10 o -18 1 1 14.71 33.89 23.80 o -17 1 1 107.76 88.23 20.63 o -16 1 1 2.05 -0.36 17.81 o -15 1 1 21.02 8.19 14.79 o -14 1 1 348.21 326.94 17.86 o -13 1 1 1891.53 1994.90 48.76 o -12 1 1 1.97 5.07 8.27 o -11 1 1 1506.55 1510.08 30.99 o -10 1 1 2859.75 3035.21 50.62 o -9 1 1 6005.76 6434.73 100.34 o -8 1 1 4151.85 4521.73 76.51 o -7 1 1 14172.99 15930.43 244.82 o -6 1 1 3641.34 4044.09 63.04 o -5 1 1 1946.43 1871.48 30.84 o -4 1 1 21510.29 23102.42 382.05 o -3 1 1 52078.22 56004.31 925.29 o -2 1 1 89.79 95.95 2.70 o -1 1 1 1679.49 1724.87 28.99 o 0 1 1 2142.56 2274.00 37.92 o 1 1 1 12531.59 13860.62 239.52 o 2 1 1 175.78 152.91 3.61 o 3 1 1 88.64 91.44 2.75 o 4 1 1 14.41 17.76 2.51 o 5 1 1 697.64 795.28 14.65 o 6 1 1 404.66 390.28 8.09 o 7 1 1 1757.01 1705.71 27.78 o 8 1 1 344.45 389.55 9.84 o 9 1 1 2483.35 2685.52 44.85 o 10 1 1 344.72 329.54 10.62 o 11 1 1 2371.69 2316.20 41.64 o 12 1 1 29.10 21.67 9.18 o 13 1 1 1022.61 1045.21 27.15 o 14 1 1 0.52 0.08 11.85 o 15 1 1 361.95 343.63 18.40 o 16 1 1 64.62 45.85 19.30 o 17 1 1 115.61 131.05 23.47 o 18 1 1 1.85 17.95 26.90 o 19 1 1 0.20 -21.97 30.18 o -19 2 1 98.09 57.50 28.54 o -18 2 1 787.70 728.13 41.72 o -17 2 1 427.81 400.68 26.39 o -16 2 1 1017.57 1122.70 39.41 o -15 2 1 278.25 287.62 25.27 o -14 2 1 78.35 66.23 15.37 o -13 2 1 1620.62 1616.52 39.34 o -12 2 1 2979.18 3089.65 63.33 o -11 2 1 2686.69 2766.24 56.50 o -10 2 1 399.33 367.81 13.40 o -9 2 1 141.87 133.89 7.57 o -8 2 1 830.63 865.16 17.47 o -7 2 1 7329.59 7932.95 122.39 o -6 2 1 187.43 259.08 8.32 o -5 2 1 1937.08 2052.79 35.32 o -4 2 1 575.56 559.67 10.84 o -3 2 1 2149.43 2306.15 38.92 o -2 2 1 60.56 85.18 3.70 o -1 2 1 5400.34 5979.30 99.51 o 0 2 1 4464.18 4367.66 72.91 o 1 2 1 3619.41 3999.73 69.74 o 2 2 1 1837.75 1972.47 33.54 o 3 2 1 1283.62 1275.11 23.24 o 4 2 1 4213.23 4024.01 67.66 o 5 2 1 5039.30 5518.26 85.62 o 6 2 1 31.40 46.17 4.21 o 7 2 1 277.43 290.48 7.75 o 8 2 1 2868.06 2951.54 47.17 o 9 2 1 1483.70 1466.81 29.80 o 10 2 1 362.57 325.94 11.55 o 11 2 1 17.91 16.30 7.86 o 12 2 1 1846.62 1874.99 41.15 o 13 2 1 399.26 381.67 19.03 o 14 2 1 701.42 690.45 25.87 o 15 2 1 589.03 577.32 31.15 o 16 2 1 48.46 34.57 17.55 o 17 2 1 4.33 0.32 19.26 o 18 2 1 90.93 114.91 29.60 o 19 2 1 197.06 172.05 33.50 o -18 3 1 350.92 393.21 42.53 o -17 3 1 37.54 29.16 21.95 o -16 3 1 54.92 21.24 19.38 o -15 3 1 656.96 601.66 29.72 o -14 3 1 670.07 692.57 28.80 o -13 3 1 38.56 31.28 12.83 o -12 3 1 301.05 312.52 16.02 o -11 3 1 52.50 45.71 9.92 o -10 3 1 307.84 317.70 14.04 o -9 3 1 8.45 -1.54 7.38 o -8 3 1 5422.90 5440.41 112.96 o -7 3 1 477.62 401.80 11.42 o -6 3 1 171.05 182.87 6.92 o -5 3 1 135.70 156.83 5.12 o 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386.76 355.27 15.46 o -4 4 1 1070.41 1053.59 33.88 o -3 4 1 947.81 1002.70 21.95 o -2 4 1 2721.49 2702.93 53.63 o -1 4 1 38.08 59.63 5.28 o 0 4 1 4462.98 4580.57 80.63 o 1 4 1 1028.92 1106.10 23.54 o 2 4 1 387.56 372.40 14.35 o 3 4 1 201.83 214.80 8.67 o 4 4 1 2443.85 2399.91 48.15 o 5 4 1 196.43 180.61 9.70 o 6 4 1 793.51 710.61 17.73 o 7 4 1 36.92 36.02 7.17 o 8 4 1 145.67 165.82 11.94 o 9 4 1 73.65 58.76 9.32 o 10 4 1 974.39 918.65 25.17 o 11 4 1 64.95 52.47 11.16 o 12 4 1 61.66 50.88 13.03 o 13 4 1 237.51 223.00 17.18 o 14 4 1 557.87 568.34 36.56 o 15 4 1 106.78 126.27 21.29 o 16 4 1 10.11 1.98 21.66 o 17 4 1 91.95 60.60 24.79 o -16 5 1 146.41 137.40 29.43 o -15 5 1 5.45 0.34 22.12 o -14 5 1 58.95 62.71 19.49 o -13 5 1 490.36 534.34 26.92 o -12 5 1 5.19 -5.84 13.08 o -11 5 1 0.39 1.93 12.04 o -10 5 1 94.11 107.49 12.42 o -9 5 1 960.41 1020.67 25.98 o -8 5 1 1393.07 1320.90 35.89 o -7 5 1 37.55 37.50 8.59 o -6 5 1 73.12 76.76 8.59 o -5 5 1 120.44 107.12 8.93 o -4 5 1 1946.03 1932.53 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21.72 o 1 6 1 6.99 -7.72 8.28 o 2 6 1 10.25 6.30 8.37 o 3 6 1 1712.60 1690.28 41.62 o 4 6 1 352.60 343.66 19.02 o 5 6 1 855.33 872.33 25.91 o 6 6 1 9.12 8.31 9.86 o 7 6 1 208.00 218.89 13.15 o 8 6 1 177.76 165.79 14.20 o 9 6 1 263.86 303.86 19.82 o 10 6 1 5.00 7.40 13.08 o 11 6 1 4.55 0.23 15.01 o 12 6 1 41.29 42.37 17.39 o 13 6 1 142.16 147.41 20.36 o 14 6 1 4.74 3.98 53.12 o -11 7 1 168.57 137.76 47.99 o -10 7 1 35.70 37.95 18.84 o -9 7 1 511.69 507.60 22.05 o -8 7 1 11.38 15.07 14.81 o -7 7 1 10.27 7.91 12.51 o -6 7 1 264.52 220.12 14.83 o -5 7 1 429.48 416.65 18.45 o -4 7 1 59.82 60.37 12.52 o -3 7 1 621.31 649.10 22.96 o -2 7 1 307.67 283.02 17.32 o -1 7 1 0.83 8.67 10.61 o 0 7 1 232.51 200.73 13.86 o 1 7 1 635.22 632.00 23.47 o 2 7 1 2.21 3.50 11.01 o 3 7 1 109.58 91.01 11.67 o 4 7 1 0.98 6.07 11.19 o 5 7 1 520.63 565.86 22.23 o 6 7 1 0.65 5.49 11.87 o 7 7 1 668.01 689.64 24.17 o 8 7 1 190.44 180.02 17.26 o 9 7 1 75.51 69.63 16.23 o 10 7 1 25.39 14.17 16.85 o 11 7 1 668.58 720.95 41.42 o -6 8 1 102.83 85.25 17.21 o -5 8 1 451.77 486.24 39.16 o -4 8 1 2.26 -5.00 14.53 o -3 8 1 49.13 50.47 14.65 o -2 8 1 45.10 46.52 14.75 o -1 8 1 613.50 592.52 24.74 o 0 8 1 4.36 10.54 13.45 o 1 8 1 12.48 19.75 13.50 o 2 8 1 0.22 8.59 13.76 o 3 8 1 352.18 314.98 18.65 o 4 8 1 7.58 5.33 14.75 o 5 8 1 24.95 12.54 14.53 o 6 8 1 76.85 57.25 17.59 o -20 0 2 3.80 -16.63 54.73 o -18 0 2 11.24 29.33 37.38 o -16 0 2 64.14 20.48 23.42 o -14 0 2 17.62 26.92 20.16 o -12 0 2 3402.62 3516.16 86.66 o -10 0 2 62.66 48.25 7.72 o -8 0 2 6277.51 6786.35 160.96 o -6 0 2 68.20 63.12 5.06 o -4 0 2 1816.69 1928.19 42.84 o -2 0 2 272.76 267.56 7.27 o 0 0 2 341.11 355.36 9.73 o 2 0 2 7408.98 7794.91 200.30 o 4 0 2 9174.20 9525.58 223.86 o 6 0 2 152.30 117.72 9.35 o 8 0 2 14460.90 15421.77 335.81 o 10 0 2 1103.92 1180.80 32.71 o 12 0 2 3145.88 3199.78 87.12 o 14 0 2 162.21 192.09 27.98 o 16 0 2 40.47 46.89 24.76 o 18 0 2 13.71 37.41 30.46 o -20 1 2 346.36 484.47 74.86 o -19 1 2 235.46 294.64 40.34 o -18 1 2 108.52 150.22 29.06 o -17 1 2 1.44 24.02 21.79 o -16 1 2 408.87 419.09 24.32 o -15 1 2 130.17 151.45 18.36 o -14 1 2 595.48 647.34 23.12 o -13 1 2 231.01 245.88 13.39 o -12 1 2 239.76 213.31 12.96 o -11 1 2 64.44 68.15 7.65 o -10 1 2 531.40 469.80 11.51 o -9 1 2 268.06 228.48 7.22 o -8 1 2 4184.83 4476.27 70.17 o -7 1 2 164.03 169.50 6.61 o -6 1 2 1675.15 1650.69 27.53 o -5 1 2 1051.71 939.40 16.21 o -4 1 2 9870.61 10434.07 189.69 o -3 1 2 3079.65 3180.35 53.23 o -2 1 2 1218.10 1198.59 20.42 o -1 1 2 1860.48 1908.19 30.66 o 0 1 2 1345.85 1456.56 25.68 o 1 1 2 8799.51 9318.79 154.44 o 2 1 2 2751.35 3007.46 46.59 o 3 1 2 1107.26 1097.03 17.04 o 4 1 2 239.05 211.10 7.01 o 5 1 2 1483.04 1524.89 29.25 o 6 1 2 3687.13 3676.67 59.85 o 7 1 2 37.86 26.95 4.09 o 8 1 2 7.68 6.21 4.16 o 9 1 2 596.58 553.98 12.48 o 10 1 2 1710.61 1676.70 31.14 o 11 1 2 1031.52 1024.97 22.33 o 12 1 2 1497.24 1490.86 33.93 o 13 1 2 41.18 49.92 10.49 o 14 1 2 7.61 -4.97 12.50 o 15 1 2 756.47 807.26 32.74 o 16 1 2 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