#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107610.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_2107610 _cell_angle_alpha 90.000 _cell_angle_beta 91.838 _cell_angle_gamma 90.000 _cell_length_a 9.5132 _cell_length_b 12.7475 _cell_length_c 9.1351 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8005 _cod_data_source_file xk5029bPdT30sup71.hkl _cod_data_source_block bPdT30 _shelx_title ' PDJPTE1_30_450_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.82 _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 1 0 0 14374.74 13946.68 147.34 o 2 0 0 37580.01 36390.13 339.61 o 3 0 0 55104.15 50457.11 503.75 o 4 0 0 1760.80 1822.83 114.63 o 5 0 0 10792.29 10630.65 324.98 o 6 0 0 2907.04 3042.01 198.51 o 7 0 0 0.56 1.78 11.65 o 9 0 0 324.44 332.99 33.32 o 10 0 0 47.48 41.45 13.36 o 11 0 0 217.10 215.03 26.06 o 1 1 0 876.33 893.03 22.72 o 2 1 0 98.32 138.40 16.70 o 3 1 0 2863.47 2891.74 86.25 o 4 1 0 15.41 6.48 10.53 o 5 1 0 72.23 74.03 25.13 o 6 1 0 7.31 24.20 27.99 o 7 1 0 29.66 24.68 9.99 o 8 1 0 16.24 28.41 12.48 o 9 1 0 2.64 -1.75 7.46 o 10 1 0 13.14 -2.76 9.14 o 11 1 0 11.56 20.58 24.48 o 0 2 0 51111.86 42115.38 253.67 o 1 2 0 3542.30 3940.91 49.32 o 2 2 0 9393.92 10008.87 134.74 o 3 2 0 17722.83 16784.38 319.03 o 4 2 0 355.05 324.47 35.26 o 5 2 0 2507.49 2218.75 142.87 o 6 2 0 732.59 717.43 96.01 o 7 2 0 118.83 120.63 11.81 o 8 2 0 352.87 376.01 29.98 o 9 2 0 183.39 133.68 18.93 o 10 2 0 43.26 25.46 8.45 o 11 2 0 116.29 91.25 22.26 o 1 3 0 56.49 53.73 10.41 o 2 3 0 130.62 200.46 27.61 o 3 3 0 78.07 42.65 17.33 o 4 3 0 442.11 414.98 54.34 o 5 3 0 1040.52 899.24 89.15 o 6 3 0 168.96 133.93 26.82 o 7 3 0 37.51 47.54 11.23 o 8 3 0 17.59 25.36 9.16 o 9 3 0 0.19 -3.48 15.02 o 10 3 0 0.73 13.06 7.87 o 11 3 0 1.82 -16.33 16.33 o 0 4 0 29397.85 26783.31 301.82 o 1 4 0 5027.01 4576.64 79.08 o 2 4 0 13306.11 13337.09 237.94 o 3 4 0 11200.36 12064.87 249.17 o 4 4 0 374.06 341.59 50.69 o 5 4 0 2948.85 3012.09 152.82 o 6 4 0 1715.73 1659.76 68.83 o 7 4 0 31.22 58.24 12.32 o 8 4 0 470.20 466.57 26.68 o 9 4 0 137.58 148.68 20.36 o 10 4 0 38.56 29.47 9.12 o 11 4 0 123.41 116.62 13.18 o 1 5 0 719.08 783.88 37.89 o 2 5 0 2455.93 2557.92 86.46 o 3 5 0 1576.52 1699.53 74.84 o 4 5 0 324.70 167.06 108.44 o 5 5 0 954.49 835.09 106.96 o 6 5 0 361.27 346.65 34.19 o 7 5 0 144.31 161.16 27.56 o 8 5 0 113.93 99.71 18.00 o 9 5 0 3.75 8.95 14.72 o 10 5 0 11.21 6.99 7.37 o 11 5 0 1.40 -3.54 6.67 o 0 6 0 32883.29 31004.04 413.61 o 1 6 0 7916.44 7882.91 132.40 o 2 6 0 10957.79 11425.96 433.78 o 3 6 0 20321.12 19753.92 436.26 o 4 6 0 158.44 145.02 43.16 o 5 6 0 5135.73 5098.91 121.06 o 6 6 0 2991.62 2989.32 100.25 o 7 6 0 42.29 34.99 10.38 o 8 6 0 1034.57 1065.64 50.24 o 9 6 0 270.04 285.89 25.98 o 10 6 0 25.19 21.37 11.35 o 1 7 0 994.53 894.47 65.71 o 2 7 0 266.81 264.27 51.01 o 3 7 0 657.25 553.29 76.35 o 4 7 0 213.59 171.14 50.56 o 5 7 0 161.30 138.00 15.38 o 6 7 0 39.31 39.18 17.39 o 7 7 0 2.97 6.51 10.85 o 8 7 0 2.18 6.12 10.92 o 9 7 0 13.32 10.10 9.96 o 10 7 0 5.83 14.43 7.44 o 0 8 0 1380.96 1281.62 134.60 o 1 8 0 303.79 367.41 75.40 o 2 8 0 397.54 377.33 66.53 o 3 8 0 1908.00 1824.59 73.85 o 4 8 0 161.18 128.18 20.84 o 5 8 0 595.03 595.41 28.32 o 6 8 0 716.88 730.47 42.25 o 7 8 0 0.32 -1.28 11.02 o 8 8 0 303.13 275.08 35.22 o 9 8 0 93.02 60.45 14.93 o 10 8 0 13.47 9.67 6.85 o 1 9 0 80.53 103.49 13.69 o 2 9 0 380.96 404.73 21.59 o 3 9 0 1233.47 1234.88 46.66 o 4 9 0 15.52 3.16 7.85 o 5 9 0 449.42 390.63 29.37 o 6 9 0 57.14 42.92 10.84 o 7 9 0 2.97 -3.84 13.43 o 8 9 0 31.51 61.00 19.06 o 9 9 0 10.84 2.92 8.43 o 0 10 0 3531.95 3559.46 267.64 o 1 10 0 527.98 496.20 30.76 o 2 10 0 1184.92 1119.55 66.81 o 3 10 0 1846.79 1724.01 60.37 o 4 10 0 38.81 27.25 10.47 o 5 10 0 1190.28 1146.61 49.29 o 6 10 0 516.42 499.45 31.23 o 7 10 0 77.28 101.42 22.98 o 8 10 0 356.57 344.08 33.14 o 9 10 0 84.68 69.95 12.30 o 1 11 0 485.61 432.88 42.13 o 2 11 0 735.85 662.79 37.78 o 3 11 0 91.95 55.75 11.71 o 4 11 0 373.73 379.57 28.51 o 5 11 0 206.44 189.94 20.29 o 6 11 0 0.93 4.75 6.54 o 7 11 0 52.40 46.59 14.55 o 8 11 0 17.25 16.28 7.79 o 0 12 0 1782.51 1769.40 88.37 o 1 12 0 371.74 340.26 27.16 o 2 12 0 659.56 666.83 36.59 o 3 12 0 1367.98 1329.87 75.73 o 4 12 0 26.16 23.32 9.34 o 5 12 0 743.84 694.57 27.98 o 6 12 0 491.51 455.34 23.97 o 7 12 0 2.04 -0.38 7.14 o 1 13 0 53.88 48.09 13.32 o 2 13 0 23.46 43.88 14.24 o 3 13 0 3.48 7.57 10.79 o 4 13 0 33.00 31.49 8.47 o 5 13 0 12.79 -0.20 5.69 o 0 14 0 21.06 8.90 9.31 o 1 14 0 2.93 4.71 8.74 o 2 14 0 29.07 31.33 11.65 o 3 14 0 39.52 32.09 12.26 o 4 14 0 0.47 -1.73 6.90 o 2 15 0 51.88 42.26 7.00 o 3 15 0 4.97 1.99 5.47 o -11 1 1 360.27 360.41 23.91 o -10 1 1 1.26 -7.14 7.14 o -9 1 1 1092.88 1110.44 40.74 o -8 1 1 814.37 763.08 32.70 o -7 1 1 32.10 36.16 13.11 o -6 1 1 2942.66 3102.93 146.62 o -5 1 1 2283.78 2216.55 108.76 o -4 1 1 2091.35 2074.57 92.06 o -3 1 1 4116.11 4157.69 111.26 o -2 1 1 5162.61 5482.94 108.26 o -1 1 1 34375.93 31157.22 201.23 o 0 1 1 30280.35 30492.43 141.54 o 1 1 1 783.58 811.08 23.05 o 2 1 1 38830.92 37464.08 236.67 o 3 1 1 58961.41 58091.18 469.34 o 4 1 1 2461.79 2370.08 67.07 o 5 1 1 18355.86 19005.29 263.53 o 6 1 1 6580.10 6779.02 267.80 o 7 1 1 974.22 971.14 33.65 o 8 1 1 2707.32 3100.30 84.76 o 9 1 1 131.27 167.75 30.89 o 10 1 1 95.46 73.92 14.89 o 11 1 1 175.71 205.54 18.02 o -11 2 1 14.05 17.78 14.94 o -10 2 1 0.55 2.05 6.37 o -9 2 1 67.96 72.87 11.33 o -8 2 1 212.57 206.40 19.78 o -7 2 1 9.69 2.82 7.10 o -6 2 1 331.54 327.98 49.15 o -5 2 1 283.90 284.86 42.54 o -4 2 1 526.16 497.85 47.19 o -3 2 1 1.73 10.48 14.67 o -2 2 1 3724.59 3997.22 96.82 o -1 2 1 224.07 204.07 18.51 o 0 2 1 1423.20 1648.56 27.30 o 1 2 1 61.97 64.08 10.80 o 2 2 1 1636.05 1577.96 28.84 o 3 2 1 22.42 18.53 4.65 o 4 2 1 64.31 69.92 12.26 o 5 2 1 1.79 2.29 16.98 o 6 2 1 83.55 62.69 30.62 o 7 2 1 7.45 9.03 7.44 o 8 2 1 8.54 -6.32 10.72 o 9 2 1 0.01 -12.43 12.43 o 10 2 1 3.88 18.14 8.48 o 11 2 1 0.09 0.08 7.75 o -11 3 1 247.56 259.16 19.10 o -10 3 1 4.97 -4.99 13.74 o -9 3 1 596.41 604.16 28.52 o -8 3 1 312.97 296.99 20.64 o -7 3 1 10.94 0.60 7.41 o -6 3 1 534.14 371.25 72.41 o -5 3 1 35.24 5.32 14.94 o -4 3 1 354.30 324.78 39.72 o -3 3 1 478.35 383.76 38.39 o -2 3 1 270.47 292.86 73.14 o -1 3 1 1015.93 884.61 55.73 o 0 3 1 1938.36 1852.16 41.74 o 1 3 1 2110.02 2311.48 67.71 o 2 3 1 5875.56 5906.01 185.74 o 3 3 1 8516.26 8236.30 255.67 o 4 3 1 146.44 138.48 28.36 o 5 3 1 5870.34 5709.88 159.43 o 6 3 1 2327.37 2126.76 165.79 o 7 3 1 135.73 133.04 16.24 o 8 3 1 1140.12 1239.84 52.92 o 9 3 1 101.95 93.88 24.33 o 10 3 1 50.57 47.39 10.83 o 11 3 1 83.54 102.67 11.85 o -11 4 1 3.92 8.97 9.11 o -10 4 1 10.77 -14.04 15.94 o -9 4 1 12.93 -7.45 10.75 o -8 4 1 7.04 7.81 7.40 o -7 4 1 62.61 30.86 12.03 o -6 4 1 9.80 9.00 8.33 o -5 4 1 254.79 152.69 44.36 o -4 4 1 0.78 -9.99 20.05 o -3 4 1 3251.55 3193.51 159.77 o -2 4 1 1107.54 1004.41 85.48 o -1 4 1 2529.09 2575.84 86.72 o 0 4 1 9082.12 9240.11 167.27 o 1 4 1 266.19 206.24 9.30 o 2 4 1 536.76 599.06 53.71 o 3 4 1 13.95 4.81 6.70 o 4 4 1 247.36 257.40 28.61 o 5 4 1 792.62 707.10 91.41 o 6 4 1 14.27 32.28 8.91 o 7 4 1 292.75 236.38 21.26 o 8 4 1 122.25 111.75 18.20 o 9 4 1 4.02 22.73 12.78 o 10 4 1 53.32 77.47 13.22 o 11 4 1 3.76 -5.60 11.39 o -11 5 1 195.61 159.13 19.72 o -10 5 1 0.02 6.39 14.18 o -9 5 1 693.93 728.82 51.18 o -8 5 1 942.47 942.23 47.42 o -7 5 1 82.39 71.17 21.29 o -6 5 1 3375.28 3371.15 81.14 o -5 5 1 1654.06 1564.89 135.10 o -4 5 1 1337.68 1175.56 107.53 o -3 5 1 11683.74 11665.60 323.29 o -2 5 1 2594.25 2466.34 92.08 o -1 5 1 12788.07 12471.28 212.01 o 0 5 1 37477.36 34426.73 246.16 o 1 5 1 409.99 332.12 15.30 o 2 5 1 29634.85 28882.33 466.63 o 3 5 1 15390.84 14663.47 362.35 o 4 5 1 300.68 240.05 54.16 o 5 5 1 12216.39 12150.55 402.23 o 6 5 1 2298.07 2312.94 60.11 o 7 5 1 743.87 774.31 39.07 o 8 5 1 1504.31 1647.61 58.53 o 9 5 1 137.82 147.39 19.00 o 10 5 1 137.26 149.58 12.60 o -10 6 1 9.29 0.95 9.19 o -9 6 1 95.26 107.61 28.06 o -8 6 1 65.53 42.29 13.74 o -7 6 1 36.27 17.01 10.50 o -6 6 1 393.01 392.04 28.43 o -5 6 1 5.86 4.93 7.88 o -4 6 1 395.53 461.16 68.94 o -3 6 1 493.59 333.61 58.90 o -2 6 1 1172.17 1110.51 54.23 o -1 6 1 52.98 81.98 16.60 o 0 6 1 5141.97 5361.07 136.88 o 1 6 1 226.24 278.19 35.65 o 2 6 1 13.95 -4.30 20.49 o 3 6 1 1742.70 1563.20 128.76 o 4 6 1 527.37 543.77 81.61 o 5 6 1 7.72 8.74 9.67 o 6 6 1 1.05 24.55 13.81 o 7 6 1 309.19 317.65 38.50 o 8 6 1 43.85 34.43 13.16 o 9 6 1 0.65 -4.59 9.62 o 10 6 1 9.66 -0.21 6.69 o -10 7 1 3.25 -2.21 7.84 o -9 7 1 451.01 459.16 41.74 o -8 7 1 451.15 426.91 31.81 o -7 7 1 268.95 346.74 30.34 o -6 7 1 1497.59 1553.33 60.35 o -5 7 1 754.87 732.50 38.30 o -4 7 1 1256.95 1280.10 46.26 o -3 7 1 5153.19 5131.70 237.92 o -2 7 1 307.42 278.83 38.28 o -1 7 1 2856.67 2897.16 91.65 o 0 7 1 8957.18 8959.68 213.19 o 1 7 1 418.11 372.72 38.26 o 2 7 1 7046.47 6779.02 266.54 o 3 7 1 5802.38 5862.86 266.84 o 4 7 1 180.72 137.08 38.19 o 5 7 1 3088.55 3148.74 72.15 o 6 7 1 1308.60 1280.95 73.74 o 7 7 1 134.88 128.82 27.19 o 8 7 1 820.97 850.28 43.61 o 9 7 1 131.71 118.09 16.17 o 10 7 1 80.41 69.22 13.77 o -9 8 1 71.46 73.60 16.35 o -8 8 1 92.61 57.23 19.26 o -7 8 1 47.35 40.06 19.72 o -6 8 1 294.02 265.90 35.95 o -5 8 1 0.43 5.24 7.28 o -4 8 1 122.12 102.74 14.68 o -3 8 1 2.78 1.50 9.59 o -2 8 1 35.02 33.51 16.47 o -1 8 1 198.29 118.32 36.92 o 0 8 1 2378.54 2337.48 98.29 o 1 8 1 3.53 29.49 19.01 o 2 8 1 226.16 214.29 53.37 o 3 8 1 310.25 330.59 31.97 o 4 8 1 148.16 116.25 20.28 o 5 8 1 27.65 27.96 11.91 o 6 8 1 7.20 11.47 15.10 o 7 8 1 82.60 80.50 15.99 o 8 8 1 31.91 41.72 12.53 o 9 8 1 1.48 0.86 10.87 o -9 9 1 162.56 142.62 20.39 o -8 9 1 253.37 252.58 31.69 o -7 9 1 18.18 -3.74 14.04 o -6 9 1 761.71 849.84 63.95 o -5 9 1 245.38 276.94 22.86 o -4 9 1 160.01 192.51 23.16 o -3 9 1 936.47 1049.11 43.05 o -2 9 1 512.52 510.81 31.39 o -1 9 1 469.19 474.41 28.47 o 0 9 1 1469.90 1476.98 48.11 o 1 9 1 10.72 17.85 8.96 o 2 9 1 649.91 687.10 36.40 o 3 9 1 767.57 670.88 43.29 o 4 9 1 4.54 -1.32 13.70 o 5 9 1 574.84 603.32 51.13 o 6 9 1 260.25 288.91 25.06 o 7 9 1 39.81 31.29 15.96 o 8 9 1 189.08 176.09 27.01 o 9 9 1 25.50 18.39 7.97 o -9 10 1 12.06 8.66 5.64 o -8 10 1 20.93 31.71 12.89 o -7 10 1 62.36 48.45 17.83 o -6 10 1 10.39 20.78 9.20 o -5 10 1 247.47 292.46 20.07 o -4 10 1 1.47 11.56 13.79 o -3 10 1 372.56 369.76 28.07 o -2 10 1 440.50 453.09 24.10 o -1 10 1 193.85 174.28 20.77 o 0 10 1 1453.87 1434.79 49.97 o 1 10 1 476.47 529.52 61.78 o 2 10 1 15.77 3.84 9.03 o 3 10 1 505.80 491.70 32.62 o 4 10 1 371.61 346.50 27.93 o 5 10 1 52.82 33.77 18.12 o 6 10 1 0.68 3.21 10.70 o 7 10 1 185.60 149.47 25.40 o 8 10 1 45.47 31.85 11.66 o 9 10 1 9.53 12.89 7.66 o -8 11 1 182.76 164.41 18.92 o -7 11 1 28.13 25.02 12.65 o -6 11 1 1295.25 1286.94 73.83 o -5 11 1 844.12 829.96 32.23 o -4 11 1 382.94 406.65 29.45 o -3 11 1 3510.15 3541.82 85.80 o -2 11 1 691.80 711.80 38.58 o -1 11 1 2229.16 2358.04 71.61 o 0 11 1 3775.50 3947.63 93.60 o 1 11 1 59.09 72.43 15.62 o 2 11 1 2896.62 2928.40 79.70 o 3 11 1 1941.19 1908.25 62.59 o 4 11 1 89.70 90.78 15.25 o 5 11 1 1116.23 1068.22 45.61 o 6 11 1 230.10 236.45 26.65 o 7 11 1 93.21 82.18 17.54 o 8 11 1 321.47 287.12 24.35 o -7 12 1 38.34 55.06 12.08 o -6 12 1 41.22 41.42 13.15 o -5 12 1 25.38 17.32 5.77 o -4 12 1 79.75 68.63 9.91 o -3 12 1 2.31 -6.48 13.60 o -2 12 1 247.65 236.01 21.66 o -1 12 1 192.23 197.25 21.44 o 0 12 1 269.61 232.34 23.94 o 1 12 1 432.79 433.34 31.44 o 2 12 1 9.86 10.77 11.27 o 3 12 1 274.39 267.00 34.51 o 4 12 1 173.18 152.64 23.62 o 5 12 1 1.86 5.24 15.47 o 6 12 1 32.54 28.99 7.06 o 7 12 1 44.37 28.07 9.10 o -6 13 1 375.89 319.13 22.77 o -5 13 1 98.48 75.81 19.28 o -4 13 1 246.20 233.76 23.05 o -3 13 1 752.01 784.99 53.50 o -2 13 1 124.81 109.74 21.01 o -1 13 1 300.61 332.26 25.39 o 0 13 1 486.99 478.65 30.65 o 1 13 1 36.12 45.29 11.41 o 2 13 1 105.30 81.42 19.77 o 3 13 1 210.87 188.36 27.44 o 4 13 1 6.44 11.31 10.50 o 5 13 1 128.00 128.43 18.88 o 6 13 1 99.28 85.13 12.42 o -4 14 1 2.05 -5.33 8.40 o -3 14 1 8.09 10.20 6.99 o -2 14 1 1.44 5.79 7.45 o -1 14 1 2.69 -1.44 6.61 o 0 14 1 13.69 10.38 8.22 o 1 14 1 6.83 12.96 8.62 o 2 14 1 0.18 -3.54 16.85 o 3 14 1 7.69 10.25 10.04 o 4 14 1 10.42 11.03 6.59 o 5 14 1 3.26 -7.79 7.79 o -3 15 1 315.62 303.44 22.75 o -2 15 1 79.44 64.58 12.28 o -1 15 1 56.63 54.83 12.15 o 0 15 1 204.08 220.80 23.22 o 1 15 1 17.26 12.96 6.35 o 2 15 1 30.88 24.27 8.70 o 3 15 1 37.68 20.41 4.99 o -11 0 2 175.43 199.09 24.70 o -10 0 2 213.79 221.93 23.61 o -9 0 2 2082.89 2074.96 67.71 o -8 0 2 1201.72 1147.66 66.85 o -7 0 2 3431.34 3338.11 98.04 o -6 0 2 13783.29 13217.61 447.05 o -5 0 2 268.05 221.57 56.63 o -4 0 2 8999.24 9265.09 294.83 o -3 0 2 20444.16 20581.42 383.19 o -2 0 2 1411.47 1431.57 89.87 o -1 0 2 16619.07 14897.99 251.31 o 0 0 2 1993.83 2136.21 86.86 o 1 0 2 56.58 81.42 20.48 o 2 0 2 40648.33 39756.39 388.92 o 3 0 2 4726.70 4924.19 153.37 o 4 0 2 9827.24 10729.37 256.46 o 5 0 2 18993.03 19784.62 396.62 o 7 0 2 5380.16 5906.88 109.40 o 8 0 2 2548.31 2799.88 116.39 o 9 0 2 70.00 130.02 27.39 o 10 0 2 685.72 848.77 59.91 o 11 0 2 285.06 359.40 32.71 o -11 1 2 3.74 8.26 8.77 o -10 1 2 5.31 2.69 7.05 o -9 1 2 43.16 26.43 7.27 o -8 1 2 90.40 61.68 10.61 o -7 1 2 75.39 80.54 12.42 o -6 1 2 1058.86 960.13 85.18 o -5 1 2 172.44 184.51 35.75 o -4 1 2 593.11 557.90 52.05 o -3 1 2 266.75 232.02 29.94 o -2 1 2 13.97 8.95 22.08 o -1 1 2 1110.97 1200.74 50.09 o 0 1 2 993.28 910.86 62.97 o 1 1 2 3385.32 3635.91 61.13 o 2 1 2 51.04 73.74 13.51 o 3 1 2 3.58 -0.77 5.58 o 4 1 2 40.07 2.03 13.90 o 5 1 2 347.78 240.99 31.19 o 6 1 2 49.58 5.10 23.21 o 7 1 2 27.80 24.50 11.24 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