#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107604.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_2107604 _cell_angle_alpha 90.000 _cell_angle_beta 92.068 _cell_angle_gamma 90.000 _cell_length_a 9.4161 _cell_length_b 12.7255 _cell_length_c 9.0843 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file xk5029bPdT24sup65.hkl _cod_data_source_block bPdT24 _shelx_title ' PDJPTE1_24_330_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.66 _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 14340.38 13950.93 122.16 o 2 0 0 37956.96 35622.36 279.85 o 3 0 0 61137.68 53112.29 428.72 o 4 0 0 1826.23 1742.61 93.55 o 5 0 0 12887.59 13118.37 302.00 o 6 0 0 3641.60 4037.53 195.59 o 7 0 0 1.18 22.48 17.39 o 9 0 0 439.24 452.15 27.55 o 10 0 0 82.05 59.74 11.89 o 11 0 0 414.98 381.28 30.37 o 1 1 0 687.53 677.61 19.45 o 2 1 0 49.98 69.72 11.51 o 3 1 0 3715.68 3797.47 161.10 o 4 1 0 38.77 16.12 13.73 o 5 1 0 107.89 119.10 23.97 o 6 1 0 44.20 27.28 24.47 o 7 1 0 54.58 31.77 9.92 o 8 1 0 49.02 50.54 9.62 o 9 1 0 11.53 6.74 8.05 o 10 1 0 36.65 43.97 10.39 o 11 1 0 52.99 53.28 10.00 o 0 2 0 50886.97 42035.20 224.61 o 1 2 0 3447.41 4006.83 59.45 o 2 2 0 9735.89 10237.92 122.88 o 3 2 0 20701.24 20108.24 216.20 o 4 2 0 482.08 508.78 43.08 o 5 2 0 3221.27 3137.40 143.54 o 6 2 0 990.15 935.36 91.38 o 7 2 0 248.22 239.31 14.72 o 8 2 0 522.33 542.06 56.16 o 9 2 0 262.37 218.75 24.47 o 10 2 0 84.40 88.18 11.12 o 11 2 0 233.86 230.74 30.52 o 1 3 0 113.85 105.64 13.06 o 2 3 0 123.27 172.59 23.93 o 3 3 0 60.89 51.03 18.26 o 4 3 0 705.99 735.18 60.45 o 5 3 0 1458.89 1550.01 99.36 o 6 3 0 263.71 219.84 54.42 o 7 3 0 89.21 85.95 13.35 o 8 3 0 66.52 73.95 12.86 o 9 3 0 0.17 -13.28 20.23 o 10 3 0 7.10 25.77 14.87 o 11 3 0 2.83 14.24 11.01 o 0 4 0 31403.23 29992.33 280.38 o 1 4 0 5407.86 5204.89 89.69 o 2 4 0 15279.39 15393.81 215.78 o 3 4 0 12932.83 13401.32 222.00 o 4 4 0 386.42 324.47 40.47 o 5 4 0 4174.15 4248.70 189.09 o 6 4 0 2462.24 2409.17 72.90 o 7 4 0 59.40 30.65 18.59 o 8 4 0 723.16 760.78 37.53 o 9 4 0 231.67 188.37 61.12 o 10 4 0 61.16 43.32 9.92 o 11 4 0 256.52 251.95 23.87 o 1 5 0 1153.18 1143.09 40.00 o 2 5 0 3372.36 3516.03 144.34 o 3 5 0 1877.79 1758.60 66.15 o 4 5 0 479.96 413.92 35.80 o 5 5 0 1438.39 1470.18 121.59 o 6 5 0 670.45 593.76 38.81 o 7 5 0 307.45 254.15 33.50 o 8 5 0 289.69 298.86 30.96 o 9 5 0 6.15 -1.38 10.57 o 10 5 0 45.51 36.27 16.09 o 0 6 0 37050.52 35007.93 382.92 o 1 6 0 9239.76 9359.68 125.07 o 2 6 0 12923.99 13483.61 529.00 o 3 6 0 24609.29 23142.72 406.32 o 4 6 0 129.44 135.38 39.89 o 5 6 0 7091.12 7190.49 126.16 o 6 6 0 4311.59 4146.85 176.58 o 7 6 0 92.25 101.64 16.22 o 8 6 0 1697.79 1768.62 55.89 o 9 6 0 538.85 565.59 30.65 o 10 6 0 27.74 10.72 9.54 o 1 7 0 1490.87 1465.50 72.11 o 2 7 0 370.83 329.80 50.50 o 3 7 0 816.21 814.58 83.67 o 4 7 0 439.72 420.87 65.37 o 5 7 0 221.36 207.75 17.58 o 6 7 0 63.70 60.27 21.04 o 7 7 0 3.26 -5.83 12.74 o 8 7 0 6.50 6.96 15.46 o 9 7 0 59.43 44.90 15.61 o 10 7 0 20.74 27.39 7.68 o 0 8 0 1910.53 1875.21 139.58 o 1 8 0 398.89 483.63 45.38 o 2 8 0 622.35 497.97 65.11 o 3 8 0 2659.72 2582.42 72.79 o 4 8 0 200.05 154.96 19.60 o 5 8 0 889.91 909.88 37.86 o 6 8 0 1109.62 1091.73 44.35 o 7 8 0 0.06 -4.19 11.94 o 8 8 0 504.98 450.76 38.06 o 9 8 0 191.55 160.73 20.49 o 1 9 0 113.79 119.24 18.49 o 2 9 0 632.16 654.38 23.33 o 3 9 0 2160.98 2093.66 51.35 o 4 9 0 49.46 56.62 11.46 o 5 9 0 905.50 946.33 38.45 o 6 9 0 171.44 171.23 17.08 o 7 9 0 15.89 33.06 16.77 o 8 9 0 152.39 171.71 23.37 o 9 9 0 28.60 8.52 8.65 o 0 10 0 5329.49 5171.76 209.61 o 1 10 0 775.39 731.38 29.83 o 2 10 0 1839.46 1777.12 48.37 o 3 10 0 2771.40 2689.14 63.05 o 4 10 0 41.44 36.05 17.30 o 5 10 0 2047.47 1946.79 53.98 o 6 10 0 801.41 764.01 32.16 o 7 10 0 151.70 148.50 22.69 o 8 10 0 767.29 713.18 39.39 o 9 10 0 198.45 157.71 14.69 o 1 11 0 865.23 811.58 72.87 o 2 11 0 1283.60 1252.62 43.17 o 3 11 0 166.76 185.94 23.81 o 4 11 0 920.35 914.00 48.65 o 5 11 0 509.67 469.32 20.87 o 6 11 0 0.94 -1.17 8.08 o 7 11 0 184.41 158.64 20.62 o 8 11 0 66.72 73.28 12.28 o 0 12 0 2733.21 2588.50 87.57 o 1 12 0 487.41 461.59 27.06 o 2 12 0 1012.69 1019.52 44.77 o 3 12 0 2077.68 2005.86 76.48 o 4 12 0 42.67 41.33 9.87 o 5 12 0 1345.66 1218.70 29.35 o 6 12 0 923.40 828.62 26.95 o 7 12 0 0.80 2.82 7.59 o 1 13 0 85.78 81.70 30.13 o 2 13 0 48.95 28.59 13.33 o 3 13 0 3.73 -5.09 11.63 o 4 13 0 102.99 99.33 11.50 o 5 13 0 49.53 33.56 10.19 o 0 14 0 26.08 29.14 13.02 o 1 14 0 19.28 17.91 11.47 o 2 14 0 69.14 79.12 16.65 o 3 14 0 63.38 44.18 12.31 o 4 14 0 1.06 3.07 5.98 o 2 15 0 182.71 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4122.91 4218.59 156.99 o -1 2 1 187.23 164.57 14.63 o 0 2 1 1420.06 1519.78 26.71 o 1 2 1 100.78 112.07 12.58 o 2 2 1 1834.27 1815.84 25.82 o 3 2 1 9.59 11.66 5.23 o 4 2 1 35.13 52.23 11.64 o 5 2 1 19.23 22.42 29.96 o 6 2 1 241.90 203.97 41.79 o 7 2 1 31.38 42.37 9.28 o 8 2 1 4.40 0.48 11.99 o 9 2 1 0.89 6.97 16.21 o 10 2 1 17.04 22.60 10.99 o 11 2 1 0.02 -5.39 7.34 o -11 3 1 653.76 628.58 24.53 o -10 3 1 11.47 24.96 11.31 o -9 3 1 1142.73 1143.23 39.87 o -8 3 1 368.34 360.35 24.17 o -7 3 1 17.01 28.84 7.85 o -6 3 1 554.26 528.14 33.88 o -5 3 1 18.11 10.85 14.48 o -4 3 1 465.91 454.91 40.07 o -3 3 1 469.38 388.23 33.00 o -2 3 1 393.65 372.78 29.00 o -1 3 1 983.85 917.39 79.67 o 0 3 1 2092.30 2004.02 59.68 o 1 3 1 2570.82 2713.48 64.41 o 2 3 1 6006.45 6103.31 113.48 o 3 3 1 9536.56 9723.18 484.37 o 4 3 1 165.63 169.63 22.51 o 5 3 1 7879.79 7994.81 309.72 o 6 3 1 3439.69 3627.54 116.40 o 7 3 1 228.20 223.38 14.05 o 8 3 1 2106.65 2148.49 62.95 o 9 3 1 212.32 191.12 30.17 o 10 3 1 104.90 122.77 15.68 o 11 3 1 209.06 205.62 14.52 o -11 4 1 17.31 20.13 9.91 o -10 4 1 28.04 -17.63 17.63 o -9 4 1 10.89 10.07 9.13 o -8 4 1 53.20 56.11 9.68 o -7 4 1 123.25 109.86 12.64 o -6 4 1 72.68 62.79 11.92 o -5 4 1 396.19 377.32 58.99 o -4 4 1 0.15 -15.14 23.39 o -3 4 1 3834.34 4063.14 150.93 o -2 4 1 1190.05 1079.58 75.89 o -1 4 1 2627.41 2667.38 76.44 o 0 4 1 9362.22 9800.31 146.62 o 1 4 1 442.52 354.25 10.88 o 2 4 1 278.35 357.93 16.96 o 3 4 1 36.29 27.96 9.78 o 4 4 1 399.13 443.24 58.78 o 5 4 1 1297.63 1202.21 103.85 o 6 4 1 10.93 26.67 8.92 o 7 4 1 489.34 476.94 35.38 o 8 4 1 292.17 264.98 23.62 o 9 4 1 5.21 -5.97 10.66 o 10 4 1 189.89 213.34 18.05 o 11 4 1 29.93 45.42 12.97 o -11 5 1 469.46 386.17 22.69 o -10 5 1 0.30 -7.91 15.53 o -9 5 1 1227.92 1286.33 45.92 o -8 5 1 1450.34 1513.67 52.62 o -7 5 1 178.37 199.83 20.87 o -6 5 1 4567.83 4573.28 83.35 o -5 5 1 1872.55 2082.10 132.93 o -4 5 1 1432.89 1458.27 102.48 o -3 5 1 13319.19 13406.45 289.98 o -2 5 1 3100.69 3027.54 87.51 o 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951.71 48.94 o -8 7 1 757.98 744.59 37.06 o -7 7 1 569.98 576.26 34.05 o -6 7 1 2059.22 2125.05 61.39 o -5 7 1 791.91 789.52 36.83 o -4 7 1 1642.46 1544.09 44.51 o -3 7 1 5813.20 6060.92 220.09 o -2 7 1 314.02 299.11 35.41 o -1 7 1 2784.93 2778.54 77.25 o 0 7 1 10412.41 10414.91 198.48 o 1 7 1 533.39 462.89 38.12 o 2 7 1 8499.58 8378.15 254.55 o 3 7 1 7304.77 7268.74 255.43 o 4 7 1 247.48 276.66 58.01 o 5 7 1 4544.73 4499.60 74.95 o 6 7 1 2026.24 2143.17 83.57 o 7 7 1 235.53 230.70 30.90 o 8 7 1 1570.26 1780.70 99.79 o 9 7 1 320.52 295.91 21.07 o 10 7 1 207.54 179.85 16.64 o -9 8 1 227.53 265.64 25.20 o -8 8 1 165.31 180.26 26.89 o -7 8 1 104.69 101.35 22.89 o -6 8 1 570.39 477.44 42.89 o -5 8 1 15.04 20.67 9.46 o -4 8 1 194.28 150.73 15.34 o -3 8 1 7.06 22.10 8.32 o -2 8 1 60.44 61.37 28.73 o -1 8 1 222.15 199.63 52.12 o 0 8 1 3309.59 3305.91 140.90 o 1 8 1 4.76 12.67 14.22 o 2 8 1 315.11 184.35 41.97 o 3 8 1 674.95 692.81 39.12 o 4 8 1 218.00 191.72 22.45 o 5 8 1 27.51 12.06 15.99 o 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877.39 838.58 61.02 o 4 10 1 662.66 624.45 41.69 o 5 10 1 127.70 122.95 16.00 o 6 10 1 2.58 8.58 8.76 o 7 10 1 507.65 500.41 37.93 o 8 10 1 157.82 161.64 20.38 o 9 10 1 24.49 42.44 8.41 o -8 11 1 348.12 299.80 22.11 o -7 11 1 60.05 55.39 14.31 o -6 11 1 2446.13 2375.86 51.04 o -5 11 1 1429.04 1395.67 34.93 o -4 11 1 619.46 595.69 30.25 o -3 11 1 5136.20 5152.98 101.70 o -2 11 1 1049.26 1079.75 40.00 o -1 11 1 3265.59 3288.42 70.14 o 0 11 1 5326.38 5363.59 111.01 o 1 11 1 105.75 119.96 27.16 o 2 11 1 4315.59 4443.11 81.48 o 3 11 1 3182.60 3021.13 65.49 o 4 11 1 151.92 135.95 15.94 o 5 11 1 1914.17 1829.40 77.97 o 6 11 1 425.11 391.18 21.68 o 7 11 1 201.42 209.64 22.43 o 8 11 1 757.20 740.71 32.25 o -7 12 1 131.02 123.01 14.73 o -6 12 1 111.11 115.67 17.50 o -5 12 1 93.13 94.46 11.58 o -4 12 1 240.49 211.62 16.82 o -3 12 1 12.13 13.46 13.14 o -2 12 1 621.72 574.89 28.80 o -1 12 1 449.64 453.35 26.63 o 0 12 1 546.38 506.94 28.58 o 1 12 1 812.57 787.12 34.70 o 2 12 1 6.40 -12.28 14.51 o 3 12 1 635.71 652.69 44.89 o 4 12 1 325.95 276.81 19.31 o 5 12 1 0.19 -5.10 7.34 o 6 12 1 113.69 102.38 16.33 o 7 12 1 133.67 102.94 13.48 o -6 13 1 822.99 759.00 29.55 o -5 13 1 166.48 136.67 10.76 o -4 13 1 545.62 517.89 23.50 o -3 13 1 1377.68 1400.90 59.52 o -2 13 1 243.72 232.58 27.63 o -1 13 1 507.33 563.57 27.49 o 0 13 1 772.63 808.72 33.11 o 1 13 1 76.38 64.89 12.15 o 2 13 1 99.05 118.05 21.27 o 3 13 1 339.42 301.31 29.68 o 4 13 1 13.43 14.96 9.80 o 5 13 1 218.24 178.20 17.97 o -4 14 1 13.85 19.12 8.32 o -3 14 1 38.73 30.89 7.74 o -2 14 1 16.05 15.33 7.99 o -1 14 1 10.63 11.41 6.86 o 0 14 1 45.83 36.98 11.72 o 1 14 1 24.73 17.32 10.89 o 2 14 1 0.52 0.59 5.73 o 3 14 1 16.10 12.17 9.04 o 4 14 1 22.17 35.74 8.38 o 5 14 1 13.14 -2.34 5.35 o -3 15 1 808.49 836.67 30.73 o -2 15 1 183.01 179.88 17.07 o -1 15 1 112.93 106.83 14.51 o 0 15 1 456.48 421.68 26.23 o 1 15 1 49.21 38.32 10.63 o 2 15 1 47.84 55.29 10.66 o 3 15 1 69.91 40.96 8.15 o -11 0 2 468.60 419.42 27.29 o -10 0 2 532.49 535.77 27.77 o -9 0 2 3795.21 4018.10 79.66 o -8 0 2 1801.39 1820.89 75.75 o -7 0 2 5314.55 5183.00 256.01 o -6 0 2 19052.04 19042.71 443.56 o -5 0 2 229.04 281.25 55.04 o -4 0 2 10476.46 10718.67 264.20 o -3 0 2 22423.31 21680.34 324.59 o -2 0 2 1528.57 1647.94 80.44 o -1 0 2 17912.30 16402.12 219.01 o 0 0 2 2116.53 2117.88 74.23 o 1 0 2 103.24 90.83 20.08 o 2 0 2 42680.70 43090.89 176.90 o 3 0 2 4272.00 4480.49 127.11 o 4 0 2 10627.67 11689.53 230.56 o 5 0 2 23202.71 24290.35 377.88 o 6 0 2 1809.23 1877.23 70.01 o 7 0 2 8139.94 8611.35 114.58 o 8 0 2 4218.93 4688.14 133.02 o 9 0 2 188.35 169.51 32.49 o 10 0 2 1764.78 2151.65 81.02 o 11 0 2 808.24 965.98 45.53 o -11 1 2 13.13 7.75 13.57 o -10 1 2 23.68 28.98 6.99 o -9 1 2 143.78 146.55 20.42 o -8 1 2 192.02 166.06 14.58 o -7 1 2 195.00 227.23 16.13 o -6 1 2 1818.78 1752.87 97.27 o -5 1 2 203.97 192.06 30.85 o -4 1 2 780.32 703.98 49.47 o -3 1 2 250.53 241.78 27.48 o -2 1 2 11.80 16.68 12.80 o -1 1 2 1030.45 1140.49 40.50 o 0 1 2 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