#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107614.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_2107614 _cell_angle_alpha 90.000 _cell_angle_beta 96.705 _cell_angle_gamma 90.000 _cell_length_a 7.0116 _cell_length_b 11.3717 _cell_length_c 13.3708 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file xk5029cPdT1sup75.hkl _cod_data_source_block cPdT2 _shelx_title ' PDJPTB_2_240_00 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.71 _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 5747.87 5548.07 28.80 o 4 0 0 7150.37 7253.60 64.75 o 8 0 0 199.30 154.67 11.56 o 1 1 0 873.34 952.73 34.87 o 2 1 0 3484.52 3407.47 19.26 o 3 1 0 525.38 515.70 8.17 o 4 1 0 5183.61 5019.60 37.74 o 5 1 0 42.31 41.92 2.77 o 6 1 0 181.83 194.20 7.41 o 7 1 0 176.13 173.22 6.60 o 8 1 0 5890.90 5913.89 47.12 o 0 2 0 40049.76 40585.38 148.14 o 1 2 0 8071.33 7855.25 118.03 o 2 2 0 13.77 38.41 3.90 o 3 2 0 617.31 608.07 9.46 o 4 2 0 3127.71 3112.81 43.58 o 5 2 0 218.31 205.20 4.90 o 6 2 0 1152.58 1187.74 16.16 o 7 2 0 973.22 1016.43 26.61 o 8 2 0 53.79 38.44 6.44 o 1 3 0 52113.08 49266.02 936.87 o 2 3 0 15947.53 14438.49 862.31 o 3 3 0 782.87 715.58 30.12 o 4 3 0 1973.69 1979.21 29.04 o 5 3 0 1886.07 1880.32 17.30 o 6 3 0 170.08 179.69 5.25 o 7 3 0 559.80 563.03 21.85 o 8 3 0 1939.85 1976.44 35.99 o 0 4 0 10537.74 9615.06 93.78 o 1 4 0 549.71 520.23 15.43 o 2 4 0 72.56 95.62 12.29 o 3 4 0 3720.03 3447.92 73.69 o 4 4 0 2147.11 2184.80 20.49 o 5 4 0 338.63 333.66 8.57 o 6 4 0 4200.77 4264.52 41.37 o 7 4 0 1914.07 1952.58 38.26 o 8 4 0 83.47 83.18 7.02 o 1 5 0 8337.10 8284.74 175.77 o 2 5 0 12315.21 12333.07 147.43 o 3 5 0 275.85 269.41 23.11 o 4 5 0 529.49 523.75 15.78 o 5 5 0 3110.65 3218.85 43.73 o 6 5 0 250.43 233.55 14.30 o 7 5 0 8.64 22.65 5.07 o 8 5 0 163.81 149.54 7.56 o 0 6 0 681.70 657.27 31.03 o 1 6 0 420.39 412.11 17.64 o 2 6 0 155.10 176.73 19.73 o 3 6 0 15025.19 15299.11 100.36 o 4 6 0 227.79 232.91 7.52 o 5 6 0 8.98 17.34 5.73 o 6 6 0 2038.70 2160.42 27.56 o 7 6 0 852.50 817.74 43.00 o 1 7 0 3335.36 3215.22 54.92 o 2 7 0 3867.96 3785.71 32.91 o 3 7 0 485.43 536.07 9.10 o 4 7 0 243.00 260.26 8.49 o 5 7 0 6759.66 6995.93 222.04 o 6 7 0 10.53 10.96 4.65 o 7 7 0 139.77 126.63 6.06 o 0 8 0 16.97 19.49 2.62 o 1 8 0 1274.46 1273.43 21.99 o 2 8 0 246.49 246.44 6.62 o 3 8 0 7813.56 7945.95 62.86 o 4 8 0 337.57 337.58 10.71 o 5 8 0 48.98 72.86 8.00 o 6 8 0 142.44 135.58 11.60 o 1 9 0 1259.86 1248.95 14.93 o 2 9 0 247.75 274.46 9.41 o 3 9 0 268.48 286.03 9.80 o 4 9 0 31.21 33.67 4.22 o 5 9 0 4352.67 4585.29 71.80 o 6 9 0 37.78 33.76 5.84 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83.05 o 2 1 1 654.07 613.25 39.54 o 3 1 1 6214.34 6310.53 41.85 o 4 1 1 898.78 947.53 26.74 o 5 1 1 330.11 364.03 10.94 o 6 1 1 14.72 19.47 2.68 o 7 1 1 488.78 514.86 12.96 o 8 1 1 74.50 72.89 8.06 o -8 2 1 9.37 6.84 4.35 o -7 2 1 1088.73 1104.05 17.63 o -6 2 1 398.73 444.70 10.15 o -5 2 1 1049.68 1008.46 10.21 o -4 2 1 6983.31 6838.31 46.98 o -3 2 1 813.67 750.44 11.67 o -2 2 1 3033.87 2703.50 65.19 o -1 2 1 4661.38 4437.75 58.41 o 0 2 1 672.37 834.46 20.15 o 1 2 1 15755.81 15397.13 64.25 o 2 2 1 1367.34 1423.90 80.18 o 3 2 1 9111.12 8894.90 143.14 o 4 2 1 388.90 434.22 11.21 o 5 2 1 216.45 226.48 6.49 o 6 2 1 125.16 109.23 4.46 o 7 2 1 2334.25 2400.72 34.81 o 8 2 1 55.73 55.45 7.31 o -8 3 1 725.80 669.38 21.23 o -7 3 1 1923.33 2076.08 41.55 o -6 3 1 16.42 18.06 2.24 o -5 3 1 5688.45 5726.83 28.61 o -4 3 1 94.05 104.17 6.08 o -3 3 1 1119.89 1166.00 39.10 o -2 3 1 561.01 533.98 21.59 o -1 3 1 6227.87 5793.13 155.46 o 0 3 1 2861.78 2721.91 29.93 o 1 3 1 6146.67 5754.09 38.83 o 2 3 1 8944.47 8535.67 252.33 o 3 3 1 5137.90 4948.50 79.80 o 4 3 1 5729.23 5691.44 138.07 o 5 3 1 2397.49 2358.37 31.78 o 6 3 1 4430.39 4457.78 59.57 o 7 3 1 1225.52 1251.53 24.14 o 8 3 1 671.62 703.36 20.89 o -8 4 1 4.49 6.59 2.98 o -7 4 1 1305.58 1347.70 22.43 o -6 4 1 2760.67 2787.60 25.83 o -5 4 1 341.61 349.25 8.29 o -4 4 1 6012.55 6146.82 31.83 o -3 4 1 9936.57 9379.80 359.52 o -2 4 1 8608.26 8283.92 109.04 o -1 4 1 14811.22 14263.44 107.93 o 0 4 1 4896.20 4369.61 108.16 o 1 4 1 19417.72 18968.92 215.41 o 2 4 1 282.10 242.41 18.70 o 3 4 1 3264.35 3193.84 71.96 o 4 4 1 372.28 370.68 12.38 o 5 4 1 2221.60 2160.43 31.07 o 6 4 1 271.39 264.43 7.67 o 7 4 1 1334.89 1360.06 32.04 o 8 4 1 6.10 2.11 1.95 o -8 5 1 245.90 220.71 9.56 o -7 5 1 920.87 931.19 17.85 o -6 5 1 308.99 332.05 11.50 o -5 5 1 261.77 284.65 9.06 o -4 5 1 282.14 280.00 8.95 o -3 5 1 1164.13 1088.44 47.21 o -2 5 1 6510.04 6230.49 118.27 o -1 5 1 2707.08 2611.99 41.54 o 0 5 1 163.34 144.72 9.46 o 1 5 1 2503.40 2505.29 54.70 o 2 5 1 6676.49 6644.74 109.78 o 3 5 1 103.47 84.23 13.42 o 4 5 1 1885.02 1899.96 40.62 o 5 5 1 3676.74 3650.82 41.16 o 6 5 1 3513.31 3686.89 38.02 o 7 5 1 541.51 516.83 18.17 o 8 5 1 64.84 55.34 4.87 o -7 6 1 310.69 323.21 10.24 o -6 6 1 3531.88 3766.16 69.23 o -5 6 1 406.50 426.11 16.60 o -4 6 1 4626.17 4547.16 28.21 o -3 6 1 4206.44 4138.79 36.20 o -2 6 1 10870.75 10584.89 150.43 o -1 6 1 2215.64 2129.35 47.37 o 0 6 1 966.99 877.41 36.62 o 1 6 1 731.18 766.85 23.12 o 2 6 1 947.01 897.85 43.94 o 3 6 1 18.93 23.75 2.50 o 4 6 1 2421.42 2432.13 21.47 o 5 6 1 5.05 5.10 2.65 o 6 6 1 3271.54 3321.97 57.49 o 7 6 1 2.60 14.69 3.36 o -7 7 1 1.67 2.73 1.55 o -6 7 1 564.14 619.93 19.36 o -5 7 1 82.13 86.40 8.51 o -4 7 1 2739.20 2751.20 29.05 o -3 7 1 103.69 105.70 4.53 o -2 7 1 18083.90 18298.75 103.74 o -1 7 1 372.00 375.42 19.26 o 0 7 1 699.94 630.47 24.40 o 1 7 1 1998.90 2046.41 43.27 o 2 7 1 10700.44 11116.33 60.64 o 3 7 1 1285.70 1246.33 19.69 o 4 7 1 329.16 334.17 10.50 o 5 7 1 1085.06 1123.07 83.19 o 6 7 1 4873.87 5005.44 39.18 o 7 7 1 2.87 5.42 3.43 o -6 8 1 1449.23 1481.91 36.13 o -5 8 1 446.84 497.75 17.59 o -4 8 1 685.45 738.64 20.04 o -3 8 1 1306.58 1255.50 14.25 o -2 8 1 7411.44 7222.83 32.25 o -1 8 1 489.72 510.03 9.89 o 0 8 1 1553.42 1624.30 15.99 o 1 8 1 19.94 22.69 4.33 o 2 8 1 437.97 439.41 8.97 o 3 8 1 80.06 78.86 4.96 o 4 8 1 3482.85 3490.47 37.06 o 5 8 1 570.70 582.52 48.99 o 6 8 1 2593.79 2663.49 47.84 o -6 9 1 83.52 84.71 8.48 o -5 9 1 518.96 571.84 14.13 o -4 9 1 2477.12 2549.07 35.98 o -3 9 1 322.71 305.88 9.88 o -2 9 1 6610.85 6346.39 35.68 o -1 9 1 201.84 206.82 5.90 o 0 9 1 613.16 555.08 8.85 o 1 9 1 78.31 85.35 5.06 o 2 9 1 2034.57 2073.10 21.26 o 3 9 1 140.56 132.14 6.93 o 4 9 1 1387.40 1355.96 21.34 o 5 9 1 4.38 8.60 4.94 o 6 9 1 1451.54 1179.29 28.57 o -5 10 1 6.04 5.17 2.14 o -4 10 1 2816.33 2889.53 35.71 o -3 10 1 402.96 417.49 10.24 o -2 10 1 2311.57 2409.34 19.99 o -1 10 1 3006.13 3099.97 26.02 o 0 10 1 4085.34 4058.26 35.75 o 1 10 1 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16.88 o 7 4 2 420.73 396.01 17.68 o 8 4 2 646.02 619.23 12.11 o -8 5 2 451.87 426.19 13.33 o -7 5 2 1679.20 1772.19 24.63 o -6 5 2 108.44 113.92 7.03 o -5 5 2 407.25 472.22 9.90 o -4 5 2 3233.03 3423.13 25.40 o -3 5 2 410.58 458.65 26.26 o -2 5 2 6344.27 6118.94 174.71 o -1 5 2 1611.48 1494.64 33.70 o 0 5 2 757.26 780.56 22.26 o 1 5 2 686.58 629.15 18.45 o 2 5 2 2757.10 2830.13 71.40 o 3 5 2 133.27 155.12 18.32 o 4 5 2 1427.27 1395.62 20.49 o 5 5 2 4825.47 4871.04 31.92 o 6 5 2 939.87 952.63 16.12 o 7 5 2 278.21 301.09 13.84 o -7 6 2 487.22 466.11 18.78 o -6 6 2 949.46 1005.87 22.25 o -5 6 2 20.26 28.96 3.22 o -4 6 2 20.02 30.76 3.48 o -3 6 2 22437.37 22452.13 101.46 o -2 6 2 1180.25 1181.13 38.65 o -1 6 2 10.44 16.47 5.07 o 0 6 2 1067.67 978.90 28.23 o 1 6 2 20562.97 20259.78 431.49 o 2 6 2 58.27 64.52 12.89 o 3 6 2 858.56 889.51 12.24 o 4 6 2 555.33 570.05 10.62 o 5 6 2 239.20 259.35 9.20 o 6 6 2 191.81 207.15 8.97 o 7 6 2 830.97 812.01 15.47 o -7 7 2 2097.55 2139.81 22.97 o -6 7 2 4.70 4.65 4.85 o -5 7 2 278.66 369.37 19.64 o -4 7 2 167.31 172.75 6.60 o -3 7 2 690.41 627.70 10.55 o -2 7 2 276.83 285.35 7.56 o -1 7 2 8384.44 7959.63 93.22 o 0 7 2 847.08 790.03 27.75 o 1 7 2 2027.25 2077.31 71.46 o 2 7 2 398.62 383.87 8.92 o 3 7 2 257.35 274.03 8.21 o 4 7 2 25.51 24.58 3.73 o 5 7 2 9228.99 9503.97 59.81 o 6 7 2 534.02 557.50 18.15 o -6 8 2 82.77 81.24 9.38 o -5 8 2 120.28 132.54 8.74 o -4 8 2 747.83 701.25 13.83 o -3 8 2 13826.26 13764.52 60.82 o -2 8 2 2396.85 2326.99 28.60 o -1 8 2 3.45 5.61 1.59 o 0 8 2 1479.09 1369.78 17.10 o 1 8 2 6538.89 6509.58 40.38 o 2 8 2 1909.76 1872.00 20.05 o 3 8 2 258.00 257.69 9.12 o 4 8 2 131.77 141.29 7.24 o 5 8 2 1258.38 1289.03 29.20 o -6 9 2 645.27 654.95 22.21 o -5 9 2 668.77 696.12 15.75 o -4 9 2 629.97 672.06 22.07 o -3 9 2 193.79 186.53 5.86 o -2 9 2 854.88 900.97 10.75 o -1 9 2 10185.24 9730.70 57.28 o 0 9 2 776.08 689.03 12.99 o 1 9 2 354.27 334.36 8.12 o 2 9 2 697.92 671.42 17.54 o 3 9 2 478.43 459.89 12.57 o 4 9 2 835.52 867.00 19.18 o 5 9 2 4288.65 4290.68 131.66 o 6 9 2 308.08 276.17 13.19 o -6 10 2 175.02 180.11 9.69 o -5 10 2 171.97 180.77 7.54 o -4 10 2 725.68 737.64 17.78 o -3 10 2 3624.27 3775.70 45.52 o -2 10 2 252.64 254.30 6.45 o -1 10 2 94.41 98.74 4.15 o 0 10 2 189.34 205.40 7.57 o 1 10 2 1634.44 1647.24 25.51 o 2 10 2 781.81 788.08 35.40 o 3 10 2 1609.91 1620.33 25.50 o 4 10 2 399.81 389.64 11.59 o 5 10 2 163.39 139.30 11.37 o -5 11 2 2414.22 2376.59 35.07 o -4 11 2 937.42 953.75 34.96 o -3 11 2 21.12 22.80 6.60 o -2 11 2 411.62 428.70 16.28 o -1 11 2 8412.56 8454.12 58.72 o 0 11 2 47.77 54.66 3.97 o 1 11 2 72.84 71.62 7.59 o 2 11 2 331.40 325.01 14.22 o 3 11 2 2199.08 2148.86 199.67 o 4 11 2 944.15 810.62 27.65 o 5 11 2 1064.57 911.24 19.65 o -4 12 2 78.27 79.98 6.64 o -3 12 2 442.02 438.33 18.70 o -2 12 2 287.07 276.87 16.30 o -1 12 2 22.07 19.42 3.32 o 0 12 2 1353.20 1434.77 27.09 o 1 12 2 190.34 218.04 9.14 o 2 12 2 27.82 28.81 3.85 o 3 12 2 1244.27 1089.80 30.73 o 4 12 2 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