#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107608.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_2107608 _cell_angle_alpha 90.000 _cell_angle_beta 91.892 _cell_angle_gamma 90.000 _cell_length_a 9.4832 _cell_length_b 12.7407 _cell_length_c 9.1205 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file xk5029bPdT28sup69.hkl _cod_data_source_block bPdT28 _shelx_title ' PDJPTE1_28_410_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.38 _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 14359.10 13915.89 130.12 o 2 0 0 37527.21 36624.32 304.42 o 3 0 0 57383.75 52572.03 458.81 o 4 0 0 1862.16 1873.21 110.64 o 5 0 0 11460.31 11346.64 298.97 o 6 0 0 3099.36 3180.51 183.03 o 7 0 0 1.10 2.92 12.31 o 9 0 0 361.51 373.93 25.73 o 10 0 0 58.50 49.50 11.08 o 11 0 0 276.56 247.51 24.18 o 1 1 0 819.45 820.02 19.45 o 2 1 0 85.24 134.12 14.54 o 3 1 0 3105.90 3183.41 80.60 o 4 1 0 19.50 23.03 13.20 o 5 1 0 71.65 90.88 20.28 o 6 1 0 15.61 -5.10 18.48 o 7 1 0 31.54 30.32 10.43 o 8 1 0 21.99 33.08 8.57 o 9 1 0 4.12 19.17 10.34 o 10 1 0 17.51 12.81 6.97 o 11 1 0 18.07 27.69 7.45 o 0 2 0 51034.24 43019.18 230.75 o 1 2 0 3460.95 3937.31 41.07 o 2 2 0 9413.44 10180.33 121.31 o 3 2 0 18581.31 18035.84 195.97 o 4 2 0 396.98 446.01 37.73 o 5 2 0 2710.36 2585.94 139.96 o 6 2 0 807.87 817.21 90.74 o 7 2 0 156.60 158.34 11.83 o 8 2 0 403.21 412.48 37.21 o 9 2 0 210.35 174.03 18.94 o 10 2 0 52.61 58.80 9.84 o 11 2 0 146.93 125.07 21.28 o 1 3 0 69.33 60.29 10.01 o 2 3 0 134.35 166.34 23.76 o 3 3 0 74.91 76.31 21.23 o 4 3 0 517.27 422.60 50.22 o 5 3 0 1156.98 1329.93 98.86 o 6 3 0 189.85 197.86 38.87 o 7 3 0 44.49 53.75 11.84 o 8 3 0 24.30 37.01 8.68 o 9 3 0 0.09 4.98 14.29 o 10 3 0 1.42 3.02 6.82 o 11 3 0 2.30 12.76 10.21 o 0 4 0 29713.78 28916.01 282.80 o 1 4 0 5087.30 4825.92 72.36 o 2 4 0 13648.12 14333.91 219.72 o 3 4 0 11664.25 12618.87 229.26 o 4 4 0 406.87 389.25 47.00 o 5 4 0 3261.98 3287.92 236.30 o 6 4 0 1927.02 1987.92 67.62 o 7 4 0 34.33 45.46 8.34 o 8 4 0 527.32 535.98 31.38 o 9 4 0 170.96 145.94 17.18 o 10 4 0 45.94 29.02 12.66 o 11 4 0 157.13 128.81 18.18 o 1 5 0 831.93 890.15 35.89 o 2 5 0 2710.47 2853.98 81.50 o 3 5 0 1668.65 1693.64 82.92 o 4 5 0 358.23 229.94 76.62 o 5 5 0 1061.58 1009.67 104.01 o 6 5 0 427.45 335.54 30.29 o 7 5 0 181.65 189.30 27.99 o 8 5 0 140.30 152.40 18.20 o 9 5 0 4.95 19.60 10.37 o 10 5 0 15.83 23.97 15.21 o 0 6 0 33483.74 33528.64 385.92 o 1 6 0 8132.64 8411.81 120.78 o 2 6 0 11385.07 12400.38 635.15 o 3 6 0 21127.89 21670.60 408.52 o 4 6 0 160.62 212.01 49.75 o 5 6 0 5622.36 5514.29 112.66 o 6 6 0 3345.36 3419.82 95.68 o 7 6 0 52.60 47.60 11.47 o 8 6 0 1207.03 1209.49 48.83 o 9 6 0 338.66 359.60 45.93 o 10 6 0 28.14 22.93 6.79 o 1 7 0 1115.87 1135.91 65.70 o 2 7 0 318.18 298.76 50.10 o 3 7 0 753.40 766.42 83.85 o 4 7 0 282.11 237.48 53.37 o 5 7 0 180.65 168.70 15.53 o 6 7 0 46.48 61.89 20.30 o 7 7 0 2.59 4.50 16.55 o 8 7 0 2.73 -9.31 9.31 o 9 7 0 22.49 21.11 9.52 o 10 7 0 8.41 16.97 7.60 o 0 8 0 1494.16 1526.55 131.15 o 1 8 0 316.57 346.31 39.97 o 2 8 0 445.23 400.59 57.02 o 3 8 0 2040.71 2074.81 66.67 o 4 8 0 170.54 133.30 43.72 o 5 8 0 678.78 662.22 26.16 o 6 8 0 804.18 777.89 37.53 o 7 8 0 0.18 1.35 9.96 o 8 8 0 351.96 340.33 34.12 o 9 8 0 121.77 113.77 18.51 o 10 8 0 16.08 42.93 9.05 o 1 9 0 94.12 95.90 11.46 o 2 9 0 452.19 438.72 19.19 o 3 9 0 1481.66 1457.11 43.67 o 4 9 0 21.81 17.30 10.79 o 5 9 0 541.16 549.82 30.16 o 6 9 0 87.07 89.19 13.66 o 7 9 0 3.97 -5.82 11.45 o 8 9 0 50.14 55.11 14.91 o 9 9 0 15.32 4.13 7.73 o 0 10 0 3865.00 3761.96 132.37 o 1 10 0 584.71 562.58 28.05 o 2 10 0 1276.51 1229.87 41.50 o 3 10 0 2000.81 1946.26 67.52 o 4 10 0 42.85 33.43 8.94 o 5 10 0 1331.22 1345.23 46.31 o 6 10 0 577.78 568.90 28.99 o 7 10 0 87.30 91.31 19.03 o 8 10 0 438.33 442.50 31.93 o 9 10 0 113.25 122.16 13.58 o 1 11 0 562.98 512.92 29.21 o 2 11 0 823.25 826.11 36.27 o 3 11 0 108.86 98.21 14.11 o 4 11 0 483.75 457.32 27.16 o 5 11 0 269.83 243.57 19.89 o 6 11 0 0.87 6.99 6.33 o 7 11 0 72.90 57.52 13.55 o 8 11 0 26.07 32.41 9.86 o 0 12 0 1878.76 1971.28 79.99 o 1 12 0 377.56 375.67 25.09 o 2 12 0 717.70 727.08 33.61 o 3 12 0 1447.90 1488.62 69.24 o 4 12 0 28.03 32.48 9.04 o 5 12 0 852.30 802.90 24.76 o 6 12 0 573.62 534.27 22.57 o 7 12 0 2.24 -2.55 7.09 o 1 13 0 60.78 61.47 14.07 o 2 13 0 26.17 6.15 13.00 o 3 13 0 3.56 -10.34 13.10 o 4 13 0 48.76 51.32 13.02 o 5 13 0 19.09 8.92 6.67 o 0 14 0 14.81 4.83 9.87 o 1 14 0 5.66 0.58 10.11 o 2 14 0 37.58 37.46 12.25 o 3 14 0 41.29 37.10 12.16 o 4 14 0 0.21 -2.79 4.66 o 2 15 0 65.70 72.25 11.32 o 3 15 0 8.37 4.52 5.44 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188.71 25.71 o 0 2 1 1402.56 1612.32 29.30 o 1 2 1 72.91 77.94 10.18 o 2 2 1 1645.02 1594.94 25.73 o 3 2 1 22.34 26.40 6.53 o 4 2 1 54.18 47.76 8.50 o 5 2 1 0.17 7.51 16.04 o 6 2 1 122.88 100.22 33.04 o 7 2 1 12.21 10.31 10.42 o 8 2 1 10.44 9.19 8.70 o 9 2 1 0.20 9.15 16.55 o 10 2 1 5.41 15.65 7.32 o 11 2 1 0.09 -6.06 6.06 o -11 3 1 336.72 327.49 18.33 o -10 3 1 6.15 6.93 12.27 o -9 3 1 742.92 760.17 28.10 o -8 3 1 326.65 341.48 25.45 o -7 3 1 13.19 15.06 7.42 o -6 3 1 553.21 618.84 84.42 o -5 3 1 25.53 34.17 15.39 o -4 3 1 391.58 421.57 40.29 o -3 3 1 457.34 386.90 42.26 o -2 3 1 312.81 337.65 30.65 o -1 3 1 1007.64 882.08 56.31 o 0 3 1 1987.84 1908.21 41.00 o 1 3 1 2262.83 2428.37 62.02 o 2 3 1 5881.63 6078.05 196.50 o 3 3 1 8855.33 8870.36 208.22 o 4 3 1 156.97 174.22 22.70 o 5 3 1 6412.37 6604.75 153.10 o 6 3 1 2633.49 2800.15 77.08 o 7 3 1 152.69 183.16 12.14 o 8 3 1 1388.83 1521.74 52.06 o 9 3 1 135.78 150.75 27.73 o 10 3 1 60.23 69.90 12.55 o 11 3 1 115.05 96.71 9.88 o -11 4 1 6.25 -1.88 9.40 o -10 4 1 14.51 4.29 13.14 o -9 4 1 14.59 13.83 9.38 o -8 4 1 13.46 19.96 7.03 o -7 4 1 77.40 76.60 9.68 o -6 4 1 17.08 22.03 7.80 o -5 4 1 272.33 233.44 47.84 o -4 4 1 0.81 9.10 19.84 o -3 4 1 3322.85 3501.64 149.85 o -2 4 1 1121.27 1188.06 84.17 o -1 4 1 2561.12 2560.37 118.16 o 0 4 1 9116.77 9372.77 146.19 o 1 4 1 329.31 267.83 9.32 o 2 4 1 458.75 542.83 20.54 o 3 4 1 16.15 8.76 7.64 o 4 4 1 283.89 300.12 50.35 o 5 4 1 923.24 830.16 88.36 o 6 4 1 11.68 11.18 7.57 o 7 4 1 334.39 294.44 21.68 o 8 4 1 165.17 155.17 18.20 o 9 4 1 3.75 -11.20 12.11 o 10 4 1 77.35 81.43 11.65 o 11 4 1 6.87 31.14 11.63 o -11 5 1 260.12 282.89 20.89 o -10 5 1 0.03 6.98 11.78 o -9 5 1 841.28 864.40 37.98 o -8 5 1 1073.38 1064.47 44.62 o -7 5 1 102.23 113.29 16.48 o -6 5 1 3717.13 3786.01 61.95 o -5 5 1 1672.42 1765.24 129.67 o -4 5 1 1363.52 1335.68 103.12 o -3 5 1 12014.97 12105.12 292.66 o -2 5 1 2724.61 2571.84 144.72 o -1 5 1 12901.92 12738.54 237.50 o 0 5 1 38450.96 37111.05 228.17 o 1 5 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1584.79 53.64 o -5 7 1 751.26 784.20 34.36 o -4 7 1 1330.71 1266.12 40.70 o -3 7 1 5303.29 5316.00 213.17 o -2 7 1 329.38 332.41 36.47 o -1 7 1 2806.57 2835.39 80.28 o 0 7 1 9206.92 9857.01 200.92 o 1 7 1 439.57 399.43 35.29 o 2 7 1 7282.05 7490.78 251.39 o 3 7 1 6113.73 6060.52 242.48 o 4 7 1 192.68 162.92 44.01 o 5 7 1 3438.46 3457.41 66.20 o 6 7 1 1464.08 1440.51 69.36 o 7 7 1 159.57 126.61 22.56 o 8 7 1 1002.53 1021.21 41.22 o 9 7 1 169.70 186.03 17.02 o 10 7 1 106.37 97.12 13.19 o -9 8 1 99.73 122.15 18.01 o -8 8 1 107.59 94.50 19.42 o -7 8 1 57.42 57.14 18.53 o -6 8 1 366.37 315.34 34.74 o -5 8 1 1.38 1.66 8.00 o -4 8 1 142.28 113.28 12.37 o -3 8 1 4.42 10.87 9.30 o -2 8 1 33.54 33.57 18.38 o -1 8 1 214.90 219.07 56.90 o 0 8 1 2661.11 2631.41 92.88 o 1 8 1 3.44 19.91 11.59 o 2 8 1 230.13 215.70 41.51 o 3 8 1 419.11 511.72 39.28 o 4 8 1 175.84 150.18 67.28 o 5 8 1 30.90 20.69 14.08 o 6 8 1 10.21 24.96 16.33 o 7 8 1 119.21 95.22 14.69 o 8 8 1 43.58 70.65 20.45 o 9 8 1 2.84 4.56 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251.77 225.22 26.99 o 8 10 1 64.02 62.61 13.54 o 9 10 1 11.00 16.21 6.10 o -8 11 1 213.98 167.15 16.64 o -7 11 1 34.27 53.34 14.58 o -6 11 1 1518.23 1379.28 63.28 o -5 11 1 942.12 850.78 28.01 o -4 11 1 415.80 410.44 25.79 o -3 11 1 3761.15 3836.60 77.22 o -2 11 1 738.87 779.90 35.10 o -1 11 1 2373.33 2542.73 63.86 o 0 11 1 3965.62 4164.19 122.02 o 1 11 1 62.11 59.72 12.14 o 2 11 1 3076.55 3130.24 71.02 o 3 11 1 2132.77 1985.95 54.86 o 4 11 1 90.87 85.93 12.59 o 5 11 1 1251.20 1236.74 42.03 o 6 11 1 273.20 247.96 25.87 o 7 11 1 110.52 95.83 16.36 o 8 11 1 406.12 401.73 25.10 o -7 12 1 52.07 70.39 11.78 o -6 12 1 55.36 31.27 9.19 o -5 12 1 41.18 52.98 9.37 o -4 12 1 105.60 92.26 10.27 o -3 12 1 4.42 15.66 14.56 o -2 12 1 333.26 304.79 21.66 o -1 12 1 241.41 231.85 20.28 o 0 12 1 320.18 324.23 23.21 o 1 12 1 484.83 480.15 28.06 o 2 12 1 10.42 11.62 10.78 o 3 12 1 338.66 366.35 35.09 o 4 12 1 207.08 176.41 15.77 o 5 12 1 0.73 -3.84 6.56 o 6 12 1 46.27 40.95 7.24 o 7 12 1 64.21 57.57 10.91 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437.98 o -5 0 2 275.23 272.31 53.56 o -4 0 2 9443.45 9535.70 264.33 o -3 0 2 21102.34 20694.24 335.81 o -2 0 2 1439.15 1435.28 78.67 o -1 0 2 16980.22 15087.28 222.12 o 0 0 2 2058.87 2040.35 74.23 o 1 0 2 63.74 71.61 16.77 o 2 0 2 41198.71 40670.05 350.12 o 3 0 2 4593.22 4808.67 134.07 o 4 0 2 10105.00 10790.43 227.17 o 5 0 2 20430.29 20855.92 359.08 o 7 0 2 6250.70 6583.75 102.20 o 8 0 2 3050.34 3252.78 110.04 o 9 0 2 105.75 127.64 26.13 o 10 0 2 936.72 1104.33 60.42 o 11 0 2 402.38 475.03 32.55 o -11 1 2 5.44 18.23 10.39 o -10 1 2 9.51 13.66 6.87 o -9 1 2 60.52 65.97 9.27 o -8 1 2 111.54 91.70 11.22 o -7 1 2 100.69 107.37 12.99 o -6 1 2 1218.50 1203.43 84.92 o -5 1 2 176.37 165.93 30.81 o -4 1 2 642.83 647.51 50.05 o -3 1 2 244.50 233.89 27.07 o -2 1 2 10.83 2.59 11.60 o -1 1 2 1076.05 1152.56 42.63 o 0 1 2 992.04 917.38 55.83 o 1 1 2 3437.39 3737.74 54.65 o 2 1 2 39.95 94.54 13.30 o 3 1 2 9.69 2.28 3.19 o 4 1 2 39.40 11.60 9.77 o 5 1 2 435.28 340.74 39.50 o 6 1 2 49.32 -20.10 20.10 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