#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107612.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_2107612 _cell_angle_alpha 90.000 _cell_angle_beta 91.892 _cell_angle_gamma 90.000 _cell_length_a 9.5075 _cell_length_b 12.7400 _cell_length_c 9.1388 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8011 _cod_data_source_file xk5029bPdT32sup73.hkl _cod_data_source_block bPdT32 _shelx_title ' PDJPTE1_32_490_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.18 _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 14332.77 13975.88 159.47 o 2 0 0 37589.00 38051.42 374.73 o 3 0 0 55106.23 51943.58 551.62 o 4 0 0 1619.38 1586.41 117.25 o 5 0 0 10629.42 10430.68 345.25 o 6 0 0 2652.49 2730.02 205.18 o 7 0 0 0.71 -19.05 19.96 o 9 0 0 272.93 268.86 29.38 o 10 0 0 47.47 32.35 13.55 o 11 0 0 194.23 170.20 26.34 o 1 1 0 849.14 870.33 24.27 o 2 1 0 80.10 121.94 18.64 o 3 1 0 3010.93 3000.67 94.85 o 4 1 0 20.29 -2.71 15.88 o 5 1 0 74.58 31.05 21.70 o 6 1 0 17.94 67.78 43.46 o 7 1 0 31.14 15.91 14.53 o 8 1 0 16.58 38.05 15.70 o 9 1 0 3.12 16.86 15.69 o 10 1 0 12.74 -16.53 16.53 o 11 1 0 12.12 30.42 13.14 o 0 2 0 50959.93 49535.66 299.49 o 1 2 0 3486.08 3684.36 72.26 o 2 2 0 9438.10 9832.14 222.63 o 3 2 0 17597.71 16861.47 228.46 o 4 2 0 323.08 267.35 37.40 o 5 2 0 2642.08 2223.95 155.68 o 6 2 0 677.22 644.33 96.54 o 7 2 0 106.57 102.97 17.46 o 8 2 0 345.07 315.65 30.91 o 9 2 0 164.75 157.77 32.22 o 10 2 0 46.49 41.17 16.17 o 11 2 0 104.68 90.38 46.36 o 1 3 0 65.41 64.57 14.42 o 2 3 0 146.87 191.85 31.55 o 3 3 0 64.40 54.29 25.46 o 4 3 0 449.88 393.37 56.84 o 5 3 0 1055.04 912.15 100.03 o 6 3 0 168.44 120.94 35.72 o 7 3 0 33.74 52.66 17.91 o 8 3 0 18.92 57.82 14.43 o 9 3 0 0.16 -24.22 24.22 o 10 3 0 0.69 22.96 13.75 o 11 3 0 1.86 17.55 18.46 o 0 4 0 29476.22 27217.52 328.89 o 1 4 0 5039.92 4473.45 85.35 o 2 4 0 13686.69 13309.20 254.35 o 3 4 0 11277.79 10859.90 255.70 o 4 4 0 337.31 384.90 59.11 o 5 4 0 3044.36 2945.54 131.84 o 6 4 0 1684.47 1716.88 77.49 o 7 4 0 37.45 43.94 15.25 o 8 4 0 453.54 508.14 41.32 o 9 4 0 129.03 141.20 23.91 o 10 4 0 43.17 22.32 21.89 o 11 4 0 109.80 118.06 37.42 o 1 5 0 774.78 703.83 39.70 o 2 5 0 2531.79 2681.47 94.59 o 3 5 0 1641.38 1578.23 78.75 o 4 5 0 328.95 285.12 37.64 o 5 5 0 956.23 830.26 114.56 o 6 5 0 376.44 370.99 39.24 o 7 5 0 146.12 128.98 32.61 o 8 5 0 108.10 84.64 21.17 o 9 5 0 3.09 -0.34 14.18 o 10 5 0 10.48 18.23 11.94 o 11 5 0 1.30 2.90 10.59 o 0 6 0 33331.80 31973.80 453.45 o 1 6 0 7927.93 7645.79 140.44 o 2 6 0 11235.04 11293.91 350.06 o 3 6 0 20315.92 19563.33 471.09 o 4 6 0 137.78 107.70 50.16 o 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3681.41 138.46 o 1 10 0 550.19 539.80 36.56 o 2 10 0 1269.96 1268.68 54.27 o 3 10 0 1875.54 1890.09 70.68 o 4 10 0 36.90 13.75 15.18 o 5 10 0 1230.73 1349.43 59.94 o 6 10 0 516.22 494.35 50.43 o 7 10 0 82.40 92.53 26.25 o 8 10 0 364.33 404.50 40.72 o 9 10 0 81.44 52.68 14.31 o 1 11 0 507.07 462.80 36.72 o 2 11 0 777.34 776.89 46.33 o 3 11 0 98.59 79.21 17.77 o 4 11 0 411.18 377.79 33.18 o 5 11 0 215.57 217.29 25.90 o 6 11 0 0.57 -3.69 11.10 o 7 11 0 56.31 56.80 20.42 o 8 11 0 17.73 6.23 11.64 o 0 12 0 1886.34 1883.02 102.02 o 1 12 0 380.45 340.12 31.63 o 2 12 0 678.15 666.09 42.82 o 3 12 0 1409.35 1320.45 84.65 o 4 12 0 25.36 12.90 14.08 o 5 12 0 773.40 684.21 30.19 o 6 12 0 486.36 439.11 27.15 o 7 12 0 2.63 -11.21 11.21 o 1 13 0 48.52 31.30 26.67 o 2 13 0 18.52 3.93 18.87 o 3 13 0 1.31 -18.83 20.67 o 4 13 0 34.96 34.55 13.79 o 5 13 0 11.33 15.36 12.57 o 0 14 0 17.26 18.55 12.88 o 1 14 0 5.29 13.72 15.16 o 2 14 0 30.69 43.10 19.35 o 3 14 0 38.87 40.52 11.95 o 4 14 0 0.18 5.02 7.59 o 2 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2 1 3716.33 3673.52 103.85 o -1 2 1 226.10 182.84 20.54 o 0 2 1 1402.16 1549.92 27.21 o 1 2 1 60.23 67.31 12.84 o 2 2 1 1742.68 1664.99 33.93 o 3 2 1 16.86 10.13 10.98 o 4 2 1 62.29 97.48 19.69 o 5 2 1 0.12 30.90 29.06 o 6 2 1 106.74 54.25 36.39 o 7 2 1 9.99 -0.48 10.71 o 8 2 1 8.21 -3.87 16.02 o 9 2 1 0.53 -24.22 24.22 o 10 2 1 4.81 36.65 12.90 o 11 2 1 0.08 15.22 27.90 o -11 3 1 240.90 208.41 21.25 o -10 3 1 8.15 21.99 24.16 o -9 3 1 575.11 530.04 30.38 o -8 3 1 297.70 285.26 24.03 o -7 3 1 5.78 2.72 12.02 o -6 3 1 541.37 524.59 94.73 o -5 3 1 39.89 67.93 71.59 o -4 3 1 348.63 358.63 46.21 o -3 3 1 501.31 402.74 42.96 o -2 3 1 301.45 272.85 30.40 o -1 3 1 965.08 881.10 50.36 o 0 3 1 1935.46 1824.60 44.94 o 1 3 1 2134.82 2278.04 73.74 o 2 3 1 5835.76 5593.88 87.57 o 3 3 1 8362.97 8079.38 189.42 o 4 3 1 180.06 195.45 28.96 o 5 3 1 5936.83 6016.48 274.64 o 6 3 1 2190.08 2155.77 182.04 o 7 3 1 149.17 149.31 15.65 o 8 3 1 1148.92 1174.86 58.07 o 9 3 1 88.99 54.37 26.36 o 10 3 1 51.58 52.62 19.73 o 11 3 1 78.64 101.20 30.95 o -11 4 1 3.52 25.10 15.47 o -10 4 1 9.36 -6.30 22.71 o -9 4 1 13.36 -16.00 16.00 o -8 4 1 7.32 -0.45 12.57 o -7 4 1 63.77 41.60 19.94 o -6 4 1 13.23 20.80 13.67 o -5 4 1 239.99 154.49 46.24 o -4 4 1 2.00 -13.20 28.65 o -3 4 1 3343.88 3223.98 173.07 o -2 4 1 1120.00 1051.13 92.95 o -1 4 1 2461.03 2460.80 92.75 o 0 4 1 9239.04 9337.96 178.04 o 1 4 1 292.53 182.67 14.74 o 2 4 1 506.21 531.59 47.71 o 3 4 1 17.26 4.92 10.50 o 4 4 1 245.95 237.45 52.88 o 5 4 1 859.97 766.62 105.89 o 6 4 1 9.65 -8.18 12.18 o 7 4 1 297.55 266.10 27.58 o 8 4 1 125.40 119.32 22.83 o 9 4 1 3.37 -3.58 15.46 o 10 4 1 52.40 76.49 16.85 o 11 4 1 4.01 3.00 14.87 o -11 5 1 182.29 121.07 21.32 o -10 5 1 0.29 -15.96 22.57 o -9 5 1 646.57 678.05 43.92 o -8 5 1 918.21 860.15 51.68 o -7 5 1 72.16 125.24 23.46 o -6 5 1 3250.92 3304.77 70.31 o -5 5 1 1605.02 1498.37 143.63 o -4 5 1 1253.45 1144.36 115.98 o -3 5 1 11691.14 11257.95 339.54 o -2 5 1 2640.43 2383.87 193.93 o -1 5 1 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32.84 o 5 10 1 62.11 43.02 15.53 o 6 10 1 0.70 -8.89 18.19 o 7 10 1 191.38 193.14 34.57 o 8 10 1 45.81 50.11 20.41 o 9 10 1 9.33 5.21 9.85 o -8 11 1 178.85 197.94 24.57 o -7 11 1 25.03 22.12 16.63 o -6 11 1 1328.02 1317.58 93.47 o -5 11 1 859.42 857.74 37.11 o -4 11 1 378.77 374.67 32.98 o -3 11 1 3585.46 3676.19 116.34 o -2 11 1 731.56 667.32 42.00 o -1 11 1 2356.07 2426.93 81.25 o 0 11 1 3936.09 4094.31 105.93 o 1 11 1 56.83 67.82 28.32 o 2 11 1 3050.66 3090.52 91.26 o 3 11 1 2040.59 1939.47 121.95 o 4 11 1 91.80 67.91 16.71 o 5 11 1 1163.81 1057.50 51.36 o 6 11 1 228.79 246.49 34.95 o 7 11 1 99.05 78.86 22.64 o 8 11 1 320.67 308.92 28.90 o -7 12 1 37.19 20.42 11.93 o -6 12 1 46.59 42.23 17.52 o -5 12 1 24.98 13.90 9.07 o -4 12 1 95.94 103.78 15.61 o -3 12 1 2.55 -4.28 20.96 o -2 12 1 263.61 288.03 43.09 o -1 12 1 209.45 246.48 29.62 o 0 12 1 268.26 214.61 26.33 o 1 12 1 433.30 457.00 55.47 o 2 12 1 8.55 -3.41 22.26 o 3 12 1 297.84 254.84 40.83 o 4 12 1 166.11 156.21 20.79 o 5 12 1 0.38 -12.26 16.05 o 6 12 1 37.18 29.40 9.87 o 7 12 1 44.36 23.71 11.32 o -6 13 1 380.77 339.88 27.05 o -5 13 1 107.86 95.18 18.52 o -4 13 1 257.65 264.60 24.10 o -3 13 1 788.89 887.13 64.45 o -2 13 1 139.28 117.70 29.54 o -1 13 1 302.28 302.42 61.65 o 0 13 1 496.53 493.31 35.98 o 1 13 1 43.41 54.16 24.41 o 2 13 1 99.72 72.33 25.30 o 3 13 1 215.22 201.65 33.30 o 4 13 1 5.12 -14.88 16.33 o 5 13 1 124.11 122.96 19.68 o 6 13 1 97.90 61.65 12.17 o -4 14 1 2.33 3.52 9.52 o -3 14 1 8.38 2.75 9.08 o -2 14 1 1.93 7.63 10.29 o -1 14 1 2.66 3.58 16.33 o 0 14 1 14.30 -8.07 16.04 o 1 14 1 7.54 -5.23 16.02 o 2 14 1 0.15 -2.51 8.80 o 3 14 1 7.24 13.77 14.97 o 4 14 1 9.81 25.40 9.63 o 5 14 1 2.82 -4.03 7.46 o -3 15 1 341.71 279.18 25.82 o -2 15 1 90.11 84.44 17.95 o -1 15 1 60.04 75.33 16.90 o 0 15 1 220.35 218.17 26.87 o 1 15 1 18.10 11.80 7.69 o 2 15 1 29.38 16.63 9.67 o 3 15 1 35.16 18.58 8.05 o -11 0 2 170.91 170.47 26.39 o -10 0 2 185.37 182.26 23.05 o -9 0 2 1952.65 2028.93 73.64 o -8 0 2 1194.58 1332.83 79.53 o -7 0 2 3222.77 3151.21 104.38 o -6 0 2 13417.92 12976.02 480.13 o -5 0 2 293.67 259.08 69.91 o -4 0 2 8540.12 8283.52 300.52 o -3 0 2 20112.04 20560.07 413.83 o -2 0 2 1432.64 1482.06 99.26 o -1 0 2 16645.83 15114.71 270.41 o 0 0 2 2014.02 2142.66 94.41 o 1 0 2 62.47 64.28 23.82 o 2 0 2 40838.98 40274.25 225.91 o 3 0 2 4492.94 4997.69 168.79 o 4 0 2 9770.37 10480.11 276.29 o 5 0 2 18915.83 19858.62 433.23 o 7 0 2 5484.62 6251.22 123.24 o 8 0 2 2361.40 2862.80 129.75 o 9 0 2 68.19 86.01 38.03 o 10 0 2 669.75 938.22 70.40 o 11 0 2 258.15 303.99 34.80 o -11 1 2 3.35 37.50 19.15 o -10 1 2 6.66 10.13 9.20 o -9 1 2 41.95 33.00 11.02 o -8 1 2 92.08 62.42 14.52 o -7 1 2 81.02 99.69 15.75 o -6 1 2 1047.68 955.83 93.33 o -5 1 2 167.02 120.17 33.26 o -4 1 2 599.66 576.01 57.91 o -3 1 2 264.74 242.74 32.50 o -2 1 2 12.54 -4.07 18.68 o -1 1 2 1088.96 1226.06 55.33 o 0 1 2 1002.29 921.53 70.92 o 1 1 2 3255.87 3480.17 66.07 o 2 1 2 47.71 82.79 19.30 o 3 1 2 6.26 1.96 4.22 o 4 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