#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107617.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_2107617 _cell_angle_alpha 90.000 _cell_angle_beta 96.687 _cell_angle_gamma 90.000 _cell_length_a 6.9770 _cell_length_b 11.2898 _cell_length_c 13.3041 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8009 _cod_data_source_file xk5029cPdT1sup78.hkl _cod_data_source_block cPdT5 _shelx_title ' PDJPTB_5_90_00 in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.77 _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 6262.39 6276.50 28.04 o 4 0 0 8544.25 8463.40 71.41 o 6 0 0 2686.66 2676.41 47.50 o 8 0 0 385.82 337.99 16.56 o 1 1 0 943.05 1004.63 31.17 o 2 1 0 3797.50 3508.27 24.52 o 3 1 0 598.76 592.11 11.66 o 4 1 0 6187.04 6092.10 52.42 o 5 1 0 108.84 105.85 4.35 o 6 1 0 436.97 440.74 11.36 o 7 1 0 337.41 331.59 12.32 o 8 1 0 13649.57 13044.88 116.58 o 0 2 0 43032.69 44874.06 145.62 o 1 2 0 8693.16 8795.48 43.92 o 2 2 0 39.80 45.31 4.80 o 3 2 0 598.82 609.13 14.25 o 4 2 0 3897.00 3814.33 39.25 o 5 2 0 166.67 167.11 5.20 o 6 2 0 1900.10 1931.81 19.74 o 7 2 0 2173.15 2198.62 36.43 o 8 2 0 170.99 160.86 11.82 o 1 3 0 56226.74 54423.03 552.18 o 2 3 0 18815.41 17201.08 692.12 o 3 3 0 821.20 809.24 32.97 o 4 3 0 2644.64 2534.49 33.92 o 5 3 0 2375.76 2354.97 21.25 o 6 3 0 240.71 249.54 6.44 o 7 3 0 1142.16 1142.53 31.12 o 8 3 0 4012.71 3887.87 49.48 o 0 4 0 11736.42 11203.07 102.54 o 1 4 0 924.80 923.53 21.00 o 2 4 0 64.50 85.04 12.89 o 3 4 0 3972.00 3633.69 78.07 o 4 4 0 2910.79 2970.00 23.06 o 5 4 0 399.45 395.93 9.54 o 6 4 0 7565.11 7605.31 55.63 o 7 4 0 3490.91 3492.33 41.46 o 8 4 0 321.27 291.70 28.56 o 1 5 0 9801.08 9552.76 77.86 o 2 5 0 15993.20 15573.12 166.71 o 3 5 0 320.66 323.99 26.71 o 4 5 0 892.86 916.26 24.70 o 5 5 0 4410.79 4571.63 48.99 o 6 5 0 296.79 290.70 11.10 o 7 5 0 48.53 58.83 7.62 o 0 6 0 1133.94 1184.91 44.43 o 1 6 0 534.41 489.85 20.19 o 2 6 0 183.78 198.30 21.82 o 3 6 0 19598.71 19699.33 54.32 o 4 6 0 530.10 507.63 11.42 o 5 6 0 20.76 21.21 6.99 o 6 6 0 4126.54 4389.56 65.36 o 7 6 0 1180.93 1147.23 60.13 o 1 7 0 3483.12 3475.49 59.45 o 2 7 0 6566.64 6561.64 51.14 o 3 7 0 529.41 581.31 9.83 o 4 7 0 519.77 549.44 13.57 o 5 7 0 10889.49 11341.07 302.47 o 6 7 0 51.76 61.97 8.64 o 0 8 0 21.63 19.06 3.84 o 1 8 0 1933.18 1943.66 15.92 o 2 8 0 320.64 326.40 7.89 o 3 8 0 10986.47 11286.70 61.58 o 4 8 0 690.60 711.87 22.23 o 5 8 0 92.59 114.31 10.85 o 6 8 0 387.30 393.90 15.17 o 1 9 0 1147.66 1137.45 15.02 o 2 9 0 298.35 330.86 8.77 o 3 9 0 498.83 539.98 20.86 o 4 9 0 27.71 42.10 5.24 o 5 9 0 7918.93 8512.41 199.17 o 6 9 0 234.98 217.67 13.02 o 0 10 0 489.07 469.70 13.10 o 1 10 0 1158.59 1168.90 15.84 o 2 10 0 210.05 233.38 7.94 o 3 10 0 10927.77 11114.64 60.29 o 4 10 0 319.85 327.22 10.71 o 5 10 0 2.38 9.21 5.35 o 1 11 0 4405.52 4525.20 34.53 o 2 11 0 413.20 425.19 12.36 o 3 11 0 588.25 600.86 18.15 o 4 11 0 124.33 115.48 10.17 o 0 12 0 2851.39 2801.56 35.18 o 1 12 0 473.35 480.51 11.80 o 2 12 0 932.24 955.59 21.29 o 3 12 0 3503.00 3541.20 51.78 o 1 13 0 1834.35 1902.92 74.65 o 2 13 0 988.51 1003.19 26.35 o -7 0 1 6710.14 7049.59 80.95 o -5 0 1 4135.14 4248.18 44.12 o -3 0 1 723.75 704.21 34.56 o -1 0 1 18307.39 18051.56 105.01 o 1 0 1 36760.14 39765.01 98.60 o 3 0 1 35795.37 35044.98 486.45 o 5 0 1 121.21 145.29 20.21 o 7 0 1 12709.06 12636.18 111.80 o -8 1 1 43.51 48.88 8.34 o -7 1 1 3199.84 3347.62 38.93 o -6 1 1 130.83 121.81 8.04 o -5 1 1 19539.64 19847.57 54.85 o -4 1 1 49.28 58.04 4.87 o -3 1 1 463.66 503.76 8.40 o -2 1 1 6309.65 6446.59 32.99 o -1 1 1 29613.78 28226.20 372.92 o 0 1 1 8.75 17.68 2.07 o 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7239.56 6664.30 103.10 o 2 3 1 9360.48 9328.61 118.67 o 3 3 1 6627.52 6583.46 93.88 o 4 3 1 7784.08 7784.02 145.93 o 5 3 1 3639.00 3592.24 22.25 o 6 3 1 7565.08 7425.57 92.67 o 7 3 1 2058.07 2047.61 42.43 o 8 3 1 1597.55 1566.11 30.59 o -8 4 1 73.11 75.57 7.23 o -7 4 1 2540.03 2595.16 30.64 o -6 4 1 4493.87 4536.20 33.42 o -5 4 1 549.66 549.26 10.54 o -4 4 1 7896.20 8104.46 34.66 o -3 4 1 12713.79 12405.58 150.00 o -2 4 1 9915.00 9711.47 121.57 o -1 4 1 16253.95 16209.14 157.28 o 0 4 1 4843.58 4588.22 47.75 o 1 4 1 22163.50 21554.54 96.84 o 2 4 1 376.23 319.11 22.35 o 3 4 1 3924.32 3716.88 79.48 o 4 4 1 298.53 286.21 11.05 o 5 4 1 3035.35 3069.76 36.73 o 6 4 1 124.25 127.70 6.59 o 7 4 1 2523.79 2532.50 43.76 o 8 4 1 25.26 24.31 3.60 o -8 5 1 479.54 447.99 13.03 o -7 5 1 1492.16 1484.61 22.21 o -6 5 1 545.09 586.59 15.37 o -5 5 1 287.84 292.68 9.39 o -4 5 1 206.88 203.76 10.44 o -3 5 1 1725.66 1687.73 60.85 o -2 5 1 6818.87 6918.04 281.70 o -1 5 1 3213.48 3181.33 47.40 o 0 5 1 213.09 192.58 11.81 o 1 5 1 2898.17 3006.06 56.79 o 2 5 1 8017.06 7600.33 118.28 o 3 5 1 223.66 180.70 20.53 o 4 5 1 2710.74 2664.67 29.85 o 5 5 1 6652.29 6557.11 56.56 o 6 5 1 5596.32 5836.08 48.09 o 7 5 1 1297.53 1217.88 27.63 o -7 6 1 624.72 640.96 14.25 o -6 6 1 5584.67 5815.51 44.89 o -5 6 1 777.94 810.65 23.06 o -4 6 1 5868.33 5830.88 38.65 o -3 6 1 7587.66 7591.96 71.19 o -2 6 1 14409.19 13877.41 177.56 o -1 6 1 3016.48 2840.83 49.57 o 0 6 1 1209.48 1107.42 45.98 o 1 6 1 1025.44 1005.24 27.83 o 2 6 1 1151.60 1169.98 51.17 o 3 6 1 46.13 45.42 3.58 o 4 6 1 3710.85 3688.20 25.42 o 5 6 1 9.43 32.68 9.74 o 6 6 1 5233.36 5114.77 71.37 o 7 6 1 31.75 34.06 4.49 o -7 7 1 2.04 5.65 2.61 o -6 7 1 907.46 1026.36 25.28 o -5 7 1 154.96 180.75 12.73 o -4 7 1 3739.28 3876.77 32.63 o -3 7 1 179.30 167.30 5.95 o -2 7 1 23391.44 23657.90 77.06 o -1 7 1 612.39 586.70 25.15 o 0 7 1 932.33 965.31 83.67 o 1 7 1 2779.80 2905.73 53.52 o 2 7 1 12697.10 13004.45 48.01 o 3 7 1 2352.54 2372.21 33.17 o 4 7 1 444.06 435.23 12.07 o 5 7 1 2688.99 2790.02 175.13 o 6 7 1 8712.24 8565.80 330.80 o 7 7 1 2.49 3.55 4.71 o -6 8 1 2072.00 2239.57 44.40 o -5 8 1 1052.99 1158.87 27.02 o -4 8 1 539.43 589.51 14.31 o -3 8 1 2782.25 2696.29 22.45 o -2 8 1 9610.64 9522.19 44.06 o -1 8 1 615.25 648.72 10.41 o 0 8 1 1518.32 1659.66 26.95 o 1 8 1 21.35 24.21 2.40 o 2 8 1 481.06 494.97 10.19 o 3 8 1 143.08 156.50 9.56 o 4 8 1 5884.26 6147.98 50.12 o 5 8 1 822.69 814.54 102.33 o 6 8 1 5064.26 4883.44 346.46 o -6 9 1 113.15 132.69 10.78 o -5 9 1 769.20 822.72 15.12 o -4 9 1 4835.21 4908.69 40.35 o -3 9 1 820.96 810.25 18.12 o -2 9 1 10747.34 10422.25 96.78 o -1 9 1 473.68 473.07 9.28 o 0 9 1 700.44 673.98 11.08 o 1 9 1 155.52 160.20 5.62 o 2 9 1 2701.25 2773.09 30.69 o 3 9 1 247.26 254.46 17.41 o 4 9 1 2064.46 2108.49 30.21 o 5 9 1 62.31 77.35 8.52 o 6 9 1 2809.99 2512.19 42.96 o -5 10 1 14.98 21.35 3.61 o -4 10 1 4829.75 4961.58 50.77 o -3 10 1 478.27 497.84 12.83 o -2 10 1 3209.56 3324.87 34.95 o -1 10 1 4828.50 4946.70 53.16 o 0 10 1 6062.43 6032.09 31.82 o 1 10 1 1425.03 1454.10 25.15 o 2 10 1 36.91 41.90 7.50 o 3 10 1 278.08 289.46 10.52 o 4 10 1 8924.13 9276.12 60.73 o 5 10 1 875.23 840.12 18.78 o -5 11 1 157.73 149.45 8.97 o -4 11 1 7331.35 7516.67 49.50 o -3 11 1 1032.34 1067.23 31.77 o -2 11 1 2607.76 2683.54 25.20 o -1 11 1 76.06 87.97 4.91 o 0 11 1 570.69 590.18 10.46 o 1 11 1 3.86 14.03 4.55 o 2 11 1 2750.52 2771.46 36.73 o 3 11 1 197.98 217.92 8.91 o 4 11 1 3501.63 3608.34 38.59 o -4 12 1 2112.05 2216.97 32.99 o -3 12 1 153.58 138.50 11.62 o -2 12 1 1140.03 1146.98 32.37 o -1 12 1 2709.86 2759.66 33.46 o 0 12 1 7246.45 7323.88 84.82 o 1 12 1 738.22 778.21 16.58 o 2 12 1 127.50 138.41 7.26 o 3 12 1 361.97 343.82 12.61 o -3 13 1 26.69 26.63 4.78 o -2 13 1 288.06 271.25 14.26 o -1 13 1 1835.62 1855.78 35.98 o 0 13 1 1056.62 1133.49 32.12 o 1 13 1 813.75 871.04 24.97 o -8 0 2 51.77 50.06 5.48 o -6 0 2 13111.17 13283.62 72.81 o -4 0 2 2209.14 2197.49 26.55 o -2 0 2 8346.24 8458.68 223.04 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3048.92 74.04 o 4 4 2 11645.35 11320.72 43.84 o 5 4 2 20.88 23.87 3.26 o 6 4 2 2175.44 2088.86 25.98 o 7 4 2 514.32 451.66 18.94 o 8 4 2 1441.89 1390.51 60.90 o -8 5 2 1222.28 1194.15 21.69 o -7 5 2 3467.56 3585.25 47.59 o -6 5 2 302.14 317.40 17.17 o -5 5 2 655.81 707.37 12.32 o -4 5 2 3998.28 4140.85 27.43 o -3 5 2 599.77 636.64 31.65 o -2 5 2 7592.56 7369.68 321.71 o -1 5 2 1509.08 1386.61 33.86 o 0 5 2 854.04 903.31 25.57 o 1 5 2 504.12 524.63 17.69 o 2 5 2 3112.88 3163.09 79.24 o 3 5 2 156.33 173.17 20.79 o 4 5 2 2451.94 2441.57 27.06 o 5 5 2 7292.85 7238.26 48.35 o 6 5 2 1936.61 1838.63 27.64 o 7 5 2 748.41 763.51 21.58 o -7 6 2 760.81 765.83 24.03 o -6 6 2 1550.80 1630.72 21.76 o -5 6 2 13.94 17.94 5.29 o -4 6 2 43.33 66.80 4.24 o -3 6 2 27658.75 27376.82 418.05 o -2 6 2 2151.61 2076.58 53.73 o -1 6 2 37.14 31.41 10.19 o 0 6 2 1874.48 1691.79 38.94 o 1 6 2 25112.69 24975.26 140.87 o 2 6 2 53.66 59.07 13.88 o 3 6 2 1070.45 1115.44 13.96 o 4 6 2 841.60 858.97 13.75 o 5 6 2 451.35 475.85 12.58 o 6 6 2 474.48 489.94 13.53 o 7 6 2 1524.43 1467.72 31.02 o -7 7 2 4498.40 4406.03 31.93 o -6 7 2 40.86 42.87 8.76 o -5 7 2 206.63 254.60 13.30 o -4 7 2 400.65 388.42 9.21 o -3 7 2 1339.42 1262.69 16.66 o -2 7 2 648.01 625.50 15.63 o -1 7 2 10452.86 10106.80 108.42 o 0 7 2 1091.34 1028.71 33.39 o 1 7 2 2056.17 2131.46 75.92 o 2 7 2 587.41 555.09 13.02 o 3 7 2 295.72 323.46 9.30 o 4 7 2 1.79 5.02 3.20 o 5 7 2 15985.91 16542.58 107.79 o 6 7 2 1799.49 1920.50 53.54 o 7 7 2 440.99 420.98 16.26 o -6 8 2 126.36 146.12 12.52 o -5 8 2 122.95 132.69 9.57 o -4 8 2 1226.88 1157.91 19.24 o -3 8 2 18816.59 18462.65 82.70 o -2 8 2 4385.29 4244.35 28.02 o -1 8 2 5.64 7.88 2.21 o 0 8 2 2594.29 2438.59 20.71 o 1 8 2 7559.67 7608.58 37.87 o 2 8 2 2640.34 2597.16 34.29 o 3 8 2 202.43 208.25 8.41 o 4 8 2 260.03 275.25 10.38 o 5 8 2 3092.90 3159.37 90.22 o 6 8 2 0.26 5.17 7.82 o -6 9 2 1635.40 1731.60 35.85 o -5 9 2 832.41 890.18 19.04 o -4 9 2 824.49 867.14 19.70 o -3 9 2 499.66 487.93 10.25 o -2 9 2 971.79 990.23 12.37 o -1 9 2 15091.64 14284.68 56.72 o 0 9 2 1018.68 946.87 15.63 o 1 9 2 519.49 493.45 10.25 o 2 9 2 936.62 924.21 16.16 o 3 9 2 620.08 609.37 20.46 o 4 9 2 1823.15 1796.36 53.44 o 5 9 2 7605.89 7722.34 219.06 o 6 9 2 957.16 887.61 23.99 o -6 10 2 195.62 188.96 9.85 o -5 10 2 380.80 377.55 10.93 o -4 10 2 2217.81 2263.02 31.02 o -3 10 2 5605.59 5753.77 40.75 o -2 10 2 496.69 506.27 9.32 o -1 10 2 255.49 257.14 6.91 o 0 10 2 99.52 130.53 6.37 o 1 10 2 2034.30 2033.86 22.72 o 2 10 2 1466.03 1451.16 44.59 o 3 10 2 2249.77 2231.40 43.24 o 4 10 2 431.93 439.32 12.03 o 5 10 2 695.66 680.65 25.27 o -5 11 2 4891.02 4719.76 47.35 o -4 11 2 1305.53 1324.26 21.23 o -3 11 2 80.33 95.33 11.61 o -2 11 2 582.40 614.92 20.03 o -1 11 2 14565.19 14755.99 54.70 o 0 11 2 8.17 15.24 3.48 o 1 11 2 95.98 106.93 8.37 o 2 11 2 176.81 195.70 14.12 o 3 11 2 4056.73 4067.09 244.29 o 4 11 2 2798.44 2517.49 49.94 o 5 11 2 1801.45 1526.14 25.81 o -4 12 2 409.77 419.77 14.89 o -3 12 2 574.62 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