#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107605.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_2107605 _cell_angle_alpha 90.000 _cell_angle_beta 91.994 _cell_angle_gamma 90.000 _cell_length_a 9.4280 _cell_length_b 12.7377 _cell_length_c 9.0927 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8014 _cod_data_source_file xk5029bPdT25sup66.hkl _cod_data_source_block bPdT25 _shelx_title ' PDJPTE1_25_350_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.85 _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 14340.54 13726.00 127.74 o 2 0 0 37781.41 35697.14 294.67 o 3 0 0 60529.32 54602.12 453.13 o 4 0 0 1849.83 1958.63 104.55 o 5 0 0 12451.80 12540.14 304.58 o 6 0 0 3514.14 3297.02 181.23 o 7 0 0 1.07 -1.52 12.48 o 9 0 0 428.21 420.43 27.39 o 10 0 0 74.51 50.25 9.78 o 11 0 0 397.88 712.97 39.70 o 1 1 0 726.69 690.55 17.38 o 2 1 0 62.27 109.14 13.19 o 3 1 0 3603.97 3523.64 89.30 o 4 1 0 35.34 31.25 28.57 o 5 1 0 99.53 73.48 20.08 o 6 1 0 32.85 43.00 23.82 o 7 1 0 41.35 45.91 11.22 o 8 1 0 35.11 50.88 9.42 o 9 1 0 10.25 7.97 9.50 o 10 1 0 28.71 28.09 8.12 o 11 1 0 38.89 49.07 10.18 o 0 2 0 50815.65 45816.42 245.34 o 1 2 0 3457.80 3693.73 48.19 o 2 2 0 9758.88 10087.30 280.08 o 3 2 0 20178.92 18934.68 418.73 o 4 2 0 434.59 471.42 37.69 o 5 2 0 3053.81 3272.34 151.84 o 6 2 0 934.20 946.83 91.36 o 7 2 0 225.05 244.89 15.81 o 8 2 0 501.40 533.88 32.37 o 9 2 0 256.32 230.52 22.29 o 10 2 0 75.81 72.78 10.32 o 11 2 0 218.69 197.06 14.75 o 1 3 0 99.77 80.15 10.42 o 2 3 0 127.86 190.62 23.46 o 3 3 0 59.17 61.00 17.28 o 4 3 0 631.32 617.16 57.01 o 5 3 0 1343.75 1317.12 94.76 o 6 3 0 239.00 175.29 29.27 o 7 3 0 82.19 118.50 14.98 o 8 3 0 55.25 71.30 11.19 o 9 3 0 0.21 -3.55 15.75 o 10 3 0 5.66 -6.03 9.62 o 11 3 0 2.07 12.83 10.41 o 0 4 0 30907.52 30558.98 294.58 o 1 4 0 5260.57 5155.60 119.48 o 2 4 0 14723.69 14793.29 213.01 o 3 4 0 12535.07 13172.48 227.36 o 4 4 0 381.27 443.95 49.48 o 5 4 0 3954.31 3988.81 126.29 o 6 4 0 2319.53 2431.07 77.25 o 7 4 0 52.77 70.84 11.88 o 8 4 0 683.32 730.78 37.87 o 9 4 0 221.67 236.84 21.62 o 10 4 0 55.20 34.27 8.50 o 11 4 0 236.96 257.04 23.44 o 1 5 0 1054.30 1063.10 39.49 o 2 5 0 3223.33 3387.04 99.65 o 3 5 0 1789.87 1866.91 108.65 o 4 5 0 432.23 333.85 48.14 o 5 5 0 1289.70 1399.85 124.58 o 6 5 0 633.64 591.91 73.09 o 7 5 0 269.67 251.85 33.18 o 8 5 0 238.87 240.23 22.65 o 9 5 0 4.84 -6.89 10.66 o 10 5 0 35.05 44.42 15.04 o 0 6 0 36202.52 35335.86 399.04 o 1 6 0 8971.14 9312.04 168.09 o 2 6 0 12330.26 13202.30 542.41 o 3 6 0 23728.06 23697.96 431.64 o 4 6 0 134.22 145.63 42.09 o 5 6 0 6583.51 6422.27 219.13 o 6 6 0 4047.97 3821.83 208.92 o 7 6 0 78.42 66.49 14.02 o 8 6 0 1585.68 1612.89 55.29 o 9 6 0 477.61 521.50 30.04 o 10 6 0 29.20 -0.60 5.64 o 1 7 0 1377.19 1292.93 70.81 o 2 7 0 356.13 350.74 52.10 o 3 7 0 802.76 890.42 88.34 o 4 7 0 397.15 417.76 70.05 o 5 7 0 219.29 193.55 16.35 o 6 7 0 58.80 75.31 20.28 o 7 7 0 2.81 0.47 15.57 o 8 7 0 4.95 -1.98 10.17 o 9 7 0 45.97 41.22 10.44 o 10 7 0 15.25 21.86 7.66 o 0 8 0 1761.93 1718.39 137.03 o 1 8 0 363.53 451.03 57.14 o 2 8 0 544.81 548.75 69.27 o 3 8 0 2436.59 2485.88 75.02 o 4 8 0 191.84 178.26 21.57 o 5 8 0 810.42 847.92 31.19 o 6 8 0 988.28 932.90 42.14 o 7 8 0 0.27 -11.22 11.22 o 8 8 0 460.35 342.73 34.21 o 9 8 0 166.29 144.17 20.13 o 1 9 0 112.29 115.83 14.21 o 2 9 0 592.09 578.93 22.56 o 3 9 0 1950.03 1896.67 50.97 o 4 9 0 40.90 47.41 10.75 o 5 9 0 806.32 862.20 41.64 o 6 9 0 142.23 148.73 19.32 o 7 9 0 11.36 0.51 12.21 o 8 9 0 115.30 132.48 20.63 o 9 9 0 24.10 7.67 7.39 o 0 10 0 4872.95 4809.28 111.45 o 1 10 0 717.36 672.99 31.20 o 2 10 0 1661.63 1625.71 50.33 o 3 10 0 2493.85 2476.81 63.20 o 4 10 0 44.54 21.37 9.69 o 5 10 0 1822.48 1848.31 54.56 o 6 10 0 720.13 696.92 31.55 o 7 10 0 132.73 133.02 21.56 o 8 10 0 663.46 653.17 38.74 o 9 10 0 171.33 156.78 14.93 o 1 11 0 752.51 695.30 34.17 o 2 11 0 1142.57 1146.23 42.83 o 3 11 0 159.47 154.04 16.37 o 4 11 0 769.64 727.99 34.17 o 5 11 0 427.31 371.21 31.41 o 6 11 0 1.48 -3.18 12.09 o 7 11 0 140.06 131.92 19.05 o 8 11 0 49.11 41.46 9.86 o 0 12 0 2488.54 2377.69 87.36 o 1 12 0 452.48 427.04 26.60 o 2 12 0 914.54 913.39 37.26 o 3 12 0 1878.40 1800.63 75.62 o 4 12 0 40.06 32.30 10.07 o 5 12 0 1181.98 1097.94 28.77 o 6 12 0 796.66 737.69 53.43 o 7 12 0 1.17 -1.27 6.29 o 1 13 0 74.52 53.82 9.37 o 2 13 0 40.25 29.86 13.89 o 3 13 0 4.66 10.37 9.62 o 4 13 0 82.93 77.68 10.53 o 5 13 0 37.87 25.87 7.46 o 0 14 0 20.66 14.67 9.34 o 1 14 0 19.13 22.21 9.19 o 2 14 0 55.49 43.17 11.45 o 3 14 0 47.95 38.69 7.22 o 4 14 0 1.09 1.66 5.03 o 2 15 0 148.05 140.36 14.89 o 3 15 0 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o -1 2 1 196.61 173.44 14.72 o 0 2 1 1441.02 1562.50 24.77 o 1 2 1 103.07 95.54 10.78 o 2 2 1 1773.92 1743.21 39.81 o 3 2 1 13.98 16.43 6.83 o 4 2 1 45.13 42.76 10.28 o 5 2 1 9.31 3.60 17.71 o 6 2 1 209.13 233.46 49.65 o 7 2 1 22.01 5.91 7.47 o 8 2 1 4.68 0.45 16.92 o 9 2 1 1.31 16.04 13.34 o 10 2 1 11.33 9.02 9.12 o 11 2 1 0.03 -2.51 7.27 o -11 3 1 563.88 539.67 23.30 o -10 3 1 9.69 20.43 13.35 o -9 3 1 1057.40 1081.83 34.14 o -8 3 1 369.05 349.53 24.50 o -7 3 1 18.27 42.27 8.69 o -6 3 1 563.87 598.08 36.88 o -5 3 1 21.80 15.86 12.22 o -4 3 1 446.17 449.75 39.46 o -3 3 1 465.15 367.82 32.17 o -2 3 1 377.03 376.37 35.85 o -1 3 1 976.53 913.44 32.26 o 0 3 1 2065.97 2019.50 39.08 o 1 3 1 2503.90 2667.15 65.54 o 2 3 1 6015.75 6080.86 91.38 o 3 3 1 9275.79 9634.89 198.17 o 4 3 1 171.58 169.84 23.55 o 5 3 1 7468.01 7701.10 260.52 o 6 3 1 3175.21 3412.97 170.54 o 7 3 1 215.20 219.72 13.29 o 8 3 1 1904.40 2044.68 62.72 o 9 3 1 186.10 211.02 31.39 o 10 3 1 94.06 108.65 14.62 o 11 3 1 184.85 185.55 28.28 o -11 4 1 13.55 2.64 7.25 o -10 4 1 19.89 18.96 15.50 o -9 4 1 11.33 2.33 7.60 o -8 4 1 36.83 45.46 7.85 o -7 4 1 103.31 89.60 10.83 o -6 4 1 56.14 50.08 11.49 o -5 4 1 356.02 340.27 54.42 o -4 4 1 0.01 3.07 12.95 o -3 4 1 3769.48 3815.67 150.69 o -2 4 1 1130.83 1008.11 74.56 o -1 4 1 2612.02 2630.04 77.44 o 0 4 1 9295.96 10073.44 155.57 o 1 4 1 418.51 312.91 19.60 o 2 4 1 315.00 382.22 16.68 o 3 4 1 28.08 21.89 7.85 o 4 4 1 340.82 334.08 52.35 o 5 4 1 1199.99 1113.26 103.60 o 6 4 1 11.94 2.53 6.84 o 7 4 1 435.74 402.93 25.25 o 8 4 1 243.45 249.71 24.75 o 9 4 1 4.13 -3.09 9.74 o 10 4 1 154.36 181.08 16.47 o 11 4 1 19.90 27.13 9.78 o -11 5 1 418.37 333.88 21.50 o -10 5 1 0.16 2.79 13.45 o -9 5 1 1143.78 1224.06 83.82 o -8 5 1 1371.46 1396.00 52.45 o -7 5 1 167.53 155.93 19.50 o -6 5 1 4391.22 4397.42 78.11 o -5 5 1 1838.01 1646.41 121.62 o -4 5 1 1446.68 1418.99 104.88 o -3 5 1 12950.52 13063.04 293.05 o -2 5 1 2988.83 2676.22 82.69 o -1 5 1 13202.96 13410.90 261.05 o 0 5 1 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1 509.15 529.80 33.32 o -6 7 1 1931.82 1947.86 60.84 o -5 7 1 793.24 774.33 35.17 o -4 7 1 1538.26 1446.67 64.75 o -3 7 1 5603.36 5826.61 227.45 o -2 7 1 314.96 374.49 62.37 o -1 7 1 2769.53 3023.77 83.26 o 0 7 1 10044.04 10831.98 312.04 o 1 7 1 509.55 427.44 35.76 o 2 7 1 8234.87 8237.36 262.26 o 3 7 1 7024.19 7053.31 261.14 o 4 7 1 236.05 233.68 54.63 o 5 7 1 4159.66 4234.60 104.29 o 6 7 1 1878.95 1870.09 80.15 o 7 7 1 209.61 182.94 26.94 o 8 7 1 1364.21 1435.89 49.80 o 9 7 1 268.48 253.54 23.65 o 10 7 1 173.76 148.20 15.73 o -9 8 1 185.73 177.54 21.42 o -8 8 1 145.63 149.36 23.99 o -7 8 1 93.43 94.32 22.21 o -6 8 1 510.28 458.60 42.85 o -5 8 1 11.85 11.08 6.94 o -4 8 1 183.81 158.18 15.31 o -3 8 1 6.00 15.22 7.28 o -2 8 1 53.66 40.49 12.38 o -1 8 1 214.84 149.95 45.74 o 0 8 1 3101.32 3175.21 100.69 o 1 8 1 4.32 25.21 15.07 o 2 8 1 294.22 216.15 46.71 o 3 8 1 591.52 581.29 36.99 o 4 8 1 218.07 207.31 22.80 o 5 8 1 28.41 35.35 10.45 o 6 8 1 8.15 -10.92 14.89 o 7 8 1 189.55 186.58 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5 10 1 110.91 92.89 14.63 o 6 10 1 2.17 -0.83 5.36 o 7 10 1 420.85 381.26 33.71 o 8 10 1 128.47 127.87 17.39 o 9 10 1 18.82 13.09 5.13 o -8 11 1 316.29 264.47 20.95 o -7 11 1 50.57 37.64 10.86 o -6 11 1 2181.83 2082.91 49.70 o -5 11 1 1283.43 1194.33 44.47 o -4 11 1 550.31 573.82 30.48 o -3 11 1 4720.05 4592.97 85.07 o -2 11 1 951.91 963.52 39.05 o -1 11 1 3027.58 2989.12 69.81 o 0 11 1 4912.03 5000.47 91.02 o 1 11 1 93.51 110.06 15.22 o 2 11 1 3968.53 4052.96 81.27 o 3 11 1 2893.11 2783.87 65.71 o 4 11 1 131.49 115.16 14.15 o 5 11 1 1707.41 1684.38 49.34 o 6 11 1 380.32 365.43 21.23 o 7 11 1 163.08 150.86 18.79 o 8 11 1 646.89 647.38 30.88 o -7 12 1 102.73 97.36 12.85 o -6 12 1 90.47 82.65 14.50 o -5 12 1 71.03 53.58 7.48 o -4 12 1 184.95 157.67 12.28 o -3 12 1 10.15 11.11 12.56 o -2 12 1 497.50 469.45 39.64 o -1 12 1 383.53 395.04 25.25 o 0 12 1 471.79 440.09 27.10 o 1 12 1 689.91 674.50 39.71 o 2 12 1 8.07 6.31 11.70 o 3 12 1 529.66 553.49 42.71 o 4 12 1 284.91 232.30 17.87 o 5 12 1 0.28 -0.60 5.39 o 6 12 1 86.28 67.22 8.49 o 7 12 1 107.07 83.22 11.85 o -6 13 1 700.93 677.62 28.95 o -5 13 1 149.18 137.25 11.09 o -4 13 1 458.90 460.28 22.96 o -3 13 1 1195.84 1271.18 58.61 o -2 13 1 218.25 206.30 26.04 o -1 13 1 443.89 455.37 26.28 o 0 13 1 683.86 687.10 31.51 o 1 13 1 65.50 69.50 10.68 o 2 13 1 86.78 94.40 18.29 o 3 13 1 301.76 259.11 27.25 o 4 13 1 11.56 33.18 11.91 o 5 13 1 187.37 179.63 17.99 o -4 14 1 10.02 8.93 5.02 o -3 14 1 27.63 19.38 5.83 o -2 14 1 9.98 12.36 5.91 o -1 14 1 8.79 9.18 5.50 o 0 14 1 36.73 17.42 8.63 o 1 14 1 20.46 23.85 9.61 o 2 14 1 0.20 3.71 5.02 o 3 14 1 13.72 25.49 8.94 o 4 14 1 18.94 29.22 5.48 o 5 14 1 11.84 21.40 5.79 o -3 15 1 659.77 646.03 27.62 o -2 15 1 155.67 141.47 15.21 o -1 15 1 91.26 89.10 13.33 o 0 15 1 370.67 379.36 25.26 o 1 15 1 41.24 27.06 8.03 o 2 15 1 36.07 18.93 7.14 o 3 15 1 55.80 42.04 5.62 o -11 0 2 403.66 360.30 26.60 o -10 0 2 455.30 490.99 39.60 o -9 0 2 3501.07 3592.46 78.57 o -8 0 2 1722.66 1816.74 78.71 o -7 0 2 5036.33 4878.86 138.16 o -6 0 2 18361.50 17704.62 441.98 o -5 0 2 231.65 246.73 51.02 o -4 0 2 10327.44 9981.57 264.46 o -3 0 2 22053.89 20937.03 334.95 o -2 0 2 1527.60 1593.93 81.68 o -1 0 2 17797.96 15520.29 221.96 o 0 0 2 2086.98 2049.46 74.62 o 1 0 2 75.82 95.42 19.68 o 2 0 2 42261.16 43459.67 190.20 o 3 0 2 4399.81 4693.63 136.99 o 4 0 2 10426.21 11767.07 246.05 o 5 0 2 22530.13 23907.58 398.79 o 7 0 2 7604.49 8132.08 116.18 o 8 0 2 3896.80 4152.49 127.25 o 9 0 2 167.75 182.92 28.89 o 10 0 2 1510.15 1998.60 82.98 o 11 0 2 673.87 824.39 43.66 o -11 1 2 10.39 19.38 8.51 o -10 1 2 21.58 27.88 5.64 o -9 1 2 117.37 152.05 12.67 o -8 1 2 160.39 112.96 12.40 o -7 1 2 165.44 192.09 14.83 o -6 1 2 1645.63 1515.35 92.78 o -5 1 2 189.83 146.41 26.59 o -4 1 2 740.92 648.89 76.06 o -3 1 2 235.57 230.51 26.04 o -2 1 2 12.63 2.60 9.61 o -1 1 2 1048.67 1114.61 41.73 o 0 1 2 953.47 817.12 53.01 o 1 1 2 3477.17 3735.42 64.05 o 2 1 2 13.04 23.35 9.22 o 3 1 2 32.96 12.84 3.53 o 4 1 2 59.47 27.08 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