#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107609.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_2107609 _cell_angle_alpha 90.000 _cell_angle_beta 91.889 _cell_angle_gamma 90.000 _cell_length_a 9.5005 _cell_length_b 12.7399 _cell_length_c 9.1283 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file xk5029bPdT29sup70.hkl _cod_data_source_block bPdT29 _shelx_title ' PDJPTE1_29_430_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.61 _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 14432.34 14019.53 134.75 o 2 0 0 37608.94 36369.95 312.18 o 3 0 0 56474.47 52742.08 476.73 o 4 0 0 1845.53 1966.49 110.82 o 5 0 0 11185.19 11425.52 311.07 o 6 0 0 3006.73 3143.06 186.37 o 7 0 0 2.42 2.76 13.70 o 9 0 0 349.37 340.70 25.98 o 10 0 0 52.16 37.52 17.64 o 11 0 0 243.85 228.55 23.67 o 1 1 0 852.97 883.64 29.38 o 2 1 0 91.77 127.95 14.47 o 3 1 0 2988.97 3098.81 82.43 o 4 1 0 18.23 19.22 11.98 o 5 1 0 69.27 55.98 19.41 o 6 1 0 14.49 4.19 21.18 o 7 1 0 31.55 27.99 8.01 o 8 1 0 19.73 10.98 10.18 o 9 1 0 3.54 8.20 7.53 o 10 1 0 15.12 8.18 7.11 o 11 1 0 15.12 18.50 6.64 o 0 2 0 50994.88 41297.32 233.39 o 1 2 0 3451.81 3924.84 42.22 o 2 2 0 9355.71 10184.50 124.47 o 3 2 0 18036.57 17741.36 199.92 o 4 2 0 384.92 390.04 37.01 o 5 2 0 2655.62 2722.49 148.44 o 6 2 0 754.35 592.67 79.98 o 7 2 0 144.24 145.76 12.14 o 8 2 0 372.43 393.94 27.69 o 9 2 0 201.27 185.07 20.06 o 10 2 0 48.08 36.25 8.14 o 11 2 0 128.20 99.48 11.27 o 1 3 0 58.78 52.22 9.54 o 2 3 0 139.96 210.20 27.05 o 3 3 0 65.58 49.53 20.09 o 4 3 0 488.33 474.14 54.06 o 5 3 0 1095.39 1094.64 93.48 o 6 3 0 183.29 147.96 45.42 o 7 3 0 38.41 18.05 9.75 o 8 3 0 19.83 20.66 8.12 o 9 3 0 0.14 3.04 13.39 o 10 3 0 0.85 5.41 8.37 o 11 3 0 2.24 6.83 8.88 o 0 4 0 29224.97 27554.70 286.37 o 1 4 0 4962.20 4629.84 72.68 o 2 4 0 13490.56 14331.46 227.79 o 3 4 0 11430.08 12333.26 233.40 o 4 4 0 391.94 386.91 48.21 o 5 4 0 3092.51 3438.41 121.54 o 6 4 0 1825.53 1863.32 145.65 o 7 4 0 32.17 28.88 13.87 o 8 4 0 497.62 529.56 32.53 o 9 4 0 154.97 170.34 17.99 o 10 4 0 45.20 60.06 11.02 o 11 4 0 137.07 138.33 28.86 o 1 5 0 777.15 761.53 38.53 o 2 5 0 2635.49 2709.39 82.11 o 3 5 0 1616.91 1629.48 67.95 o 4 5 0 339.51 255.82 78.73 o 5 5 0 1004.68 1040.75 110.14 o 6 5 0 389.89 357.31 61.99 o 7 5 0 160.62 135.57 25.27 o 8 5 0 125.24 127.56 18.24 o 9 5 0 3.62 2.76 8.53 o 10 5 0 12.62 -7.49 7.49 o 11 5 0 1.46 15.80 7.48 o 0 6 0 32820.25 32154.54 390.46 o 1 6 0 8053.66 8048.72 121.19 o 2 6 0 11023.58 11839.55 393.19 o 3 6 0 20627.75 20861.75 414.72 o 4 6 0 175.51 184.44 44.48 o 5 6 0 5331.02 5276.91 112.53 o 6 6 0 3206.52 3282.57 96.15 o 7 6 0 46.93 47.87 11.74 o 8 6 0 1119.36 1136.66 46.50 o 9 6 0 305.15 325.86 23.91 o 10 6 0 26.04 7.51 5.68 o 1 7 0 1016.71 1009.48 63.78 o 2 7 0 291.77 338.25 52.66 o 3 7 0 685.07 730.82 84.28 o 4 7 0 250.32 258.21 55.38 o 5 7 0 163.90 150.02 16.86 o 6 7 0 41.28 36.99 17.26 o 7 7 0 2.75 -4.67 10.12 o 8 7 0 2.47 4.41 8.87 o 9 7 0 18.57 28.32 9.13 o 10 7 0 8.26 -4.20 6.21 o 0 8 0 1350.91 1333.34 125.34 o 1 8 0 323.01 341.46 39.69 o 2 8 0 415.24 349.77 54.32 o 3 8 0 1945.13 2019.13 67.70 o 4 8 0 162.22 130.30 17.18 o 5 8 0 622.96 612.37 25.74 o 6 8 0 756.10 740.02 37.57 o 7 8 0 0.12 -11.68 11.68 o 8 8 0 326.84 326.16 32.20 o 9 8 0 104.24 93.97 17.28 o 10 8 0 14.46 18.00 7.08 o 1 9 0 88.60 85.98 11.16 o 2 9 0 391.67 419.35 19.34 o 3 9 0 1356.51 1327.60 53.50 o 4 9 0 19.28 20.55 8.40 o 5 9 0 475.27 496.01 29.39 o 6 9 0 65.75 65.75 12.73 o 7 9 0 2.85 7.63 11.93 o 8 9 0 37.28 53.35 13.18 o 9 9 0 13.57 24.04 8.81 o 0 10 0 3709.68 3595.90 107.12 o 1 10 0 542.41 524.08 28.05 o 2 10 0 1191.24 1191.59 42.28 o 3 10 0 1907.93 1835.62 54.87 o 4 10 0 44.19 36.95 10.39 o 5 10 0 1244.92 1293.20 46.78 o 6 10 0 533.56 524.65 28.49 o 7 10 0 82.99 73.17 17.92 o 8 10 0 396.81 353.40 29.68 o 9 10 0 95.76 76.81 11.50 o 1 11 0 509.84 454.18 28.46 o 2 11 0 763.81 750.31 37.32 o 3 11 0 92.53 101.65 14.08 o 4 11 0 426.13 440.19 27.15 o 5 11 0 229.99 219.62 19.06 o 6 11 0 0.47 -5.09 12.07 o 7 11 0 62.48 56.43 14.49 o 8 11 0 21.30 21.23 7.30 o 0 12 0 1854.24 1879.25 79.98 o 1 12 0 367.14 331.65 24.04 o 2 12 0 653.97 632.03 32.22 o 3 12 0 1393.71 1297.55 66.18 o 4 12 0 28.38 13.26 11.20 o 5 12 0 782.51 753.77 24.65 o 6 12 0 522.33 489.43 22.08 o 7 12 0 1.67 -6.89 6.89 o 1 13 0 47.99 35.81 9.58 o 2 13 0 20.89 31.17 14.50 o 3 13 0 1.58 -4.93 10.92 o 4 13 0 37.19 22.05 7.41 o 5 13 0 15.73 24.39 7.88 o 0 14 0 16.55 26.34 10.58 o 1 14 0 4.78 9.33 8.85 o 2 14 0 34.69 31.91 11.12 o 3 14 0 38.57 38.25 11.88 o 4 14 0 0.25 -3.34 4.40 o 2 15 0 58.12 58.17 7.07 o 3 15 0 5.54 4.82 5.82 o -11 1 1 420.72 397.14 23.39 o -10 1 1 1.22 -2.60 5.46 o -9 1 1 1221.83 1288.24 39.06 o -8 1 1 851.85 831.05 36.67 o -7 1 1 32.12 28.09 21.40 o -6 1 1 3033.54 3158.29 137.64 o -5 1 1 2366.91 2451.66 106.00 o -4 1 1 2230.96 2246.36 88.19 o -3 1 1 4082.67 4280.24 103.01 o -2 1 1 5179.71 5336.26 96.95 o -1 1 1 34623.45 30620.77 179.42 o 0 1 1 30310.28 29650.08 97.28 o 1 1 1 792.37 824.15 14.93 o 2 1 1 39036.79 38910.36 237.47 o 3 1 1 59833.20 58287.81 253.72 o 4 1 1 2594.02 2583.73 63.87 o 5 1 1 18851.46 19881.77 247.02 o 6 1 1 7116.65 7581.62 262.95 o 7 1 1 1043.24 1020.78 31.29 o 8 1 1 3003.73 3454.42 80.80 o 9 1 1 146.41 175.84 29.03 o 10 1 1 97.69 73.48 13.00 o 11 1 1 212.85 232.29 17.13 o -11 2 1 18.23 6.34 6.22 o -10 2 1 0.38 3.46 5.54 o -9 2 1 80.58 69.50 11.11 o -8 2 1 244.14 226.81 16.65 o -7 2 1 8.04 15.10 7.42 o -6 2 1 356.78 334.34 49.27 o -5 2 1 293.39 340.74 40.95 o -4 2 1 567.69 524.12 80.97 o -3 2 1 2.98 9.35 13.55 o -2 2 1 3845.58 4022.45 88.27 o -1 2 1 223.34 181.14 15.90 o 0 2 1 1400.30 1602.88 38.93 o 1 2 1 62.20 66.32 10.05 o 2 2 1 1692.41 1651.34 27.02 o 3 2 1 22.17 18.27 8.95 o 4 2 1 60.11 83.13 12.00 o 5 2 1 0.93 -13.21 24.91 o 6 2 1 107.47 102.68 34.05 o 7 2 1 10.12 13.53 6.29 o 8 2 1 10.14 5.31 10.22 o 9 2 1 0.28 6.47 13.80 o 10 2 1 5.29 14.17 7.65 o 11 2 1 0.07 9.56 21.80 o -11 3 1 290.70 279.45 17.53 o -10 3 1 6.62 15.89 12.79 o -9 3 1 666.91 688.12 27.36 o -8 3 1 314.74 321.69 20.07 o -7 3 1 9.49 6.66 11.31 o -6 3 1 554.91 478.22 79.56 o -5 3 1 29.46 35.99 12.45 o -4 3 1 370.47 364.11 71.64 o -3 3 1 476.06 370.64 34.50 o -2 3 1 313.85 305.31 26.73 o -1 3 1 999.99 888.47 41.37 o 0 3 1 1969.93 1943.97 38.80 o 1 3 1 2184.94 2436.86 63.89 o 2 3 1 5825.26 6117.08 216.85 o 3 3 1 8620.45 8652.89 130.62 o 4 3 1 167.02 159.84 22.56 o 5 3 1 6100.32 6355.30 154.44 o 6 3 1 2432.09 2674.45 77.10 o 7 3 1 138.52 126.22 10.46 o 8 3 1 1264.11 1358.30 50.55 o 9 3 1 116.81 85.74 23.17 o 10 3 1 53.03 51.97 13.95 o 11 3 1 98.51 99.15 10.80 o -11 4 1 4.92 -2.54 9.34 o -10 4 1 11.91 8.54 13.60 o -9 4 1 13.80 19.49 9.96 o -8 4 1 8.98 3.52 8.08 o -7 4 1 65.52 52.69 7.90 o -6 4 1 12.48 9.08 9.86 o -5 4 1 246.14 263.38 53.52 o -4 4 1 0.96 12.52 16.52 o -3 4 1 3314.94 3674.92 158.66 o -2 4 1 1111.09 1171.50 85.15 o -1 4 1 2566.93 2493.48 98.87 o 0 4 1 9111.52 9483.10 151.53 o 1 4 1 309.79 243.72 9.22 o 2 4 1 540.22 596.96 22.31 o 3 4 1 15.56 6.66 5.83 o 4 4 1 256.24 347.49 54.41 o 5 4 1 870.70 815.95 92.89 o 6 4 1 13.69 16.89 9.35 o 7 4 1 316.33 279.25 21.67 o 8 4 1 144.23 129.36 17.29 o 9 4 1 3.87 8.81 9.17 o 10 4 1 64.66 77.47 11.36 o 11 4 1 5.11 4.06 7.96 o -11 5 1 226.65 228.51 20.08 o -10 5 1 0.03 -0.83 12.38 o -9 5 1 774.55 802.26 37.73 o -8 5 1 1017.17 984.30 44.05 o -7 5 1 91.20 99.74 15.63 o -6 5 1 3558.26 3502.31 58.39 o -5 5 1 1652.04 1651.14 128.18 o -4 5 1 1361.43 1255.39 102.22 o -3 5 1 11872.37 12411.33 305.99 o -2 5 1 2624.42 2514.53 92.21 o -1 5 1 12841.60 12466.40 193.24 o 0 5 1 38098.29 36948.50 235.15 o 1 5 1 443.43 346.67 14.35 o 2 5 1 29908.57 30137.16 445.71 o 3 5 1 15737.47 15897.37 354.39 o 4 5 1 297.86 328.93 58.94 o 5 5 1 12819.33 13291.74 393.92 o 6 5 1 2425.65 2462.86 67.27 o 7 5 1 790.92 833.74 37.49 o 8 5 1 1665.04 1819.13 56.47 o 9 5 1 158.14 142.73 17.13 o 10 5 1 156.13 181.11 12.03 o -10 6 1 11.54 3.68 9.83 o -9 6 1 115.44 146.82 17.98 o -8 6 1 72.71 49.74 13.59 o -7 6 1 41.07 35.08 12.49 o -6 6 1 440.59 419.01 31.27 o -5 6 1 8.31 0.39 8.41 o -4 6 1 435.42 392.86 59.09 o -3 6 1 492.95 410.05 58.31 o -2 6 1 1184.37 1121.67 92.01 o -1 6 1 56.28 64.53 12.98 o 0 6 1 5224.02 5623.04 102.74 o 1 6 1 269.98 294.52 33.60 o 2 6 1 14.92 -2.58 17.15 o 3 6 1 1902.30 1689.29 124.83 o 4 6 1 580.98 609.31 83.35 o 5 6 1 7.07 25.15 11.02 o 6 6 1 2.22 33.94 36.29 o 7 6 1 351.65 371.34 39.24 o 8 6 1 44.44 22.73 9.76 o 9 6 1 0.63 -4.06 8.66 o 10 6 1 12.60 11.23 5.64 o -10 7 1 4.81 15.75 6.20 o -9 7 1 497.35 472.13 37.11 o -8 7 1 479.03 408.59 28.06 o -7 7 1 307.19 341.20 32.10 o -6 7 1 1581.47 1564.45 54.49 o -5 7 1 747.94 726.48 33.96 o -4 7 1 1292.91 1249.45 41.26 o -3 7 1 5228.29 5099.22 217.25 o -2 7 1 300.39 273.16 33.49 o -1 7 1 2805.98 2951.99 84.80 o 0 7 1 9025.42 9803.03 205.74 o 1 7 1 431.02 377.59 35.41 o 2 7 1 7171.06 7234.91 255.67 o 3 7 1 5875.10 5850.74 247.51 o 4 7 1 175.15 205.06 51.84 o 5 7 1 3235.21 3094.13 64.46 o 6 7 1 1371.08 1361.06 68.76 o 7 7 1 142.23 119.26 23.07 o 8 7 1 896.39 923.43 40.60 o 9 7 1 153.95 158.86 16.23 o 10 7 1 90.20 87.45 13.26 o -9 8 1 86.95 101.73 17.81 o -8 8 1 102.77 81.55 19.00 o -7 8 1 49.41 51.24 18.65 o -6 8 1 333.35 281.51 34.89 o -5 8 1 0.50 8.92 7.88 o -4 8 1 133.95 115.94 16.33 o -3 8 1 2.68 8.51 8.96 o -2 8 1 29.54 61.91 24.69 o -1 8 1 204.54 82.51 33.26 o 0 8 1 2478.49 2505.22 123.03 o 1 8 1 4.42 -0.31 10.53 o 2 8 1 238.68 163.58 35.80 o 3 8 1 368.83 354.53 47.02 o 4 8 1 155.09 111.89 17.31 o 5 8 1 24.84 10.65 7.41 o 6 8 1 8.53 17.89 13.82 o 7 8 1 99.88 108.04 16.12 o 8 8 1 33.28 22.32 9.37 o 9 8 1 1.98 8.83 8.84 o -9 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26.80 o 8 10 1 51.39 48.69 13.22 o 9 10 1 10.61 12.68 6.66 o -8 11 1 197.45 165.21 17.30 o -7 11 1 30.56 37.88 12.17 o -6 11 1 1403.88 1368.67 96.35 o -5 11 1 898.32 903.47 29.81 o -4 11 1 399.97 419.62 26.89 o -3 11 1 3527.74 3624.53 76.88 o -2 11 1 702.41 714.96 34.23 o -1 11 1 2305.87 2367.54 63.18 o 0 11 1 3798.34 3961.90 85.37 o 1 11 1 51.48 38.30 9.13 o 2 11 1 2936.89 3000.52 71.69 o 3 11 1 2062.34 1953.58 55.94 o 4 11 1 89.17 72.46 12.24 o 5 11 1 1157.39 1117.94 41.31 o 6 11 1 254.04 250.49 18.29 o 7 11 1 99.65 100.72 16.95 o 8 11 1 357.41 365.00 24.51 o -7 12 1 42.57 45.37 10.74 o -6 12 1 42.99 67.68 13.44 o -5 12 1 32.16 22.91 6.28 o -4 12 1 92.31 85.82 10.36 o -3 12 1 2.73 -6.31 11.08 o -2 12 1 291.96 311.43 22.25 o -1 12 1 216.66 213.74 19.96 o 0 12 1 258.56 222.79 20.30 o 1 12 1 449.06 442.99 27.67 o 2 12 1 9.81 22.28 11.27 o 3 12 1 292.11 246.42 30.11 o 4 12 1 179.53 149.12 15.08 o 5 12 1 0.84 5.40 5.68 o 6 12 1 40.40 49.08 8.08 o 7 12 1 52.32 38.02 9.00 o -6 13 1 407.28 366.49 21.67 o -5 13 1 99.77 81.53 12.64 o -4 13 1 269.10 284.64 18.99 o -3 13 1 811.26 879.21 50.39 o -2 13 1 134.41 135.60 22.77 o -1 13 1 315.32 323.48 24.93 o 0 13 1 492.40 549.30 33.61 o 1 13 1 40.87 35.40 12.65 o 2 13 1 95.01 101.67 20.02 o 3 13 1 211.33 194.74 24.20 o 4 13 1 6.36 -2.51 9.22 o 5 13 1 128.03 93.99 14.13 o 6 13 1 105.31 80.74 11.10 o -4 14 1 1.99 3.05 5.38 o -3 14 1 9.01 5.77 5.45 o -2 14 1 2.05 5.00 6.61 o -1 14 1 2.80 5.73 5.04 o 0 14 1 13.54 19.56 10.26 o 1 14 1 7.57 28.92 11.89 o 2 14 1 0.09 -1.47 5.74 o 3 14 1 6.97 -8.80 8.80 o 4 14 1 10.42 3.38 4.49 o 5 14 1 3.36 7.76 4.98 o -3 15 1 343.55 370.61 22.13 o -2 15 1 87.29 80.54 12.97 o -1 15 1 58.81 54.99 11.04 o 0 15 1 217.18 226.54 20.68 o 1 15 1 21.34 19.98 5.30 o 2 15 1 27.59 4.22 6.21 o 3 15 1 35.55 27.99 4.74 o -11 0 2 205.64 216.36 21.38 o -10 0 2 255.89 268.20 21.20 o -9 0 2 2301.86 2418.92 65.74 o -8 0 2 1305.60 1316.75 66.16 o -7 0 2 3683.91 3627.31 94.98 o -6 0 2 14603.54 15494.35 445.51 o -5 0 2 271.20 311.04 60.95 o -4 0 2 9231.07 9353.77 268.17 o -3 0 2 20725.63 20310.98 342.21 o -2 0 2 1352.37 1472.60 81.68 o -1 0 2 16827.36 14732.84 226.83 o 0 0 2 2025.33 2112.11 77.74 o 1 0 2 57.46 69.25 18.76 o 2 0 2 40881.28 40562.32 185.99 o 3 0 2 4734.47 4963.58 141.04 o 4 0 2 9891.53 11343.28 241.49 o 5 0 2 19837.25 20747.79 370.51 o 7 0 2 5951.00 6131.47 100.45 o 8 0 2 2758.85 2943.75 106.42 o 9 0 2 89.94 103.74 26.56 o 10 0 2 811.37 959.71 57.37 o 11 0 2 343.62 414.55 31.21 o -11 1 2 4.76 10.18 8.75 o -10 1 2 7.89 22.77 6.35 o -9 1 2 52.54 57.02 8.25 o -8 1 2 102.69 71.28 10.25 o -7 1 2 94.84 110.53 12.31 o -6 1 2 1121.50 1183.23 88.58 o -5 1 2 168.24 152.28 30.94 o -4 1 2 619.83 615.38 50.21 o -3 1 2 252.81 240.80 60.03 o -2 1 2 9.96 7.39 15.01 o -1 1 2 1093.83 1167.44 44.25 o 0 1 2 1003.32 872.71 55.58 o 1 1 2 3370.43 3634.17 57.26 o 2 1 2 49.66 83.31 13.00 o 3 1 2 7.55 3.29 2.86 o 4 1 2 36.06 24.21 10.19 o 5 1 2 409.26 355.67 84.43 o 6 1 2 50.71 7.46 29.60 o 7 1 2 32.06 21.25 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