#------------------------------------------------------------------------------ #$Date: 2018-01-13 08:36:00 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205189 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/86/1548681.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_1548681 _cell_angle_alpha 111.639 _cell_angle_beta 101.035 _cell_angle_gamma 93.712 _cell_length_a 4.6637 _cell_length_b 9.4598 _cell_length_c 11.9898 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.8021 _cod_data_source_file sj4153Isup2.hkl _cod_data_source_block I _shelx_title ' ks1504c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 50.87 56.05 2.13 o 2 0 0 2796.73 2726.55 22.09 o 3 0 0 418.98 422.94 11.81 o 4 0 0 1.07 -1.40 1.85 o 5 0 0 360.26 365.18 12.48 o -5 1 0 201.18 206.46 9.58 o -4 1 0 59.66 63.32 5.76 o -3 1 0 730.11 715.64 15.43 o -2 1 0 454.12 419.75 6.90 o -1 1 0 4317.88 4023.04 18.72 o 0 1 0 2189.34 1789.69 9.59 o 1 1 0 2633.22 2583.61 15.76 o 2 1 0 2751.60 2755.32 22.94 o 3 1 0 308.21 321.64 10.54 o 4 1 0 939.15 909.76 22.09 o 5 1 0 5.52 6.22 1.97 o -5 2 0 0.61 1.35 1.63 o -4 2 0 203.63 213.07 10.21 o -3 2 0 1515.55 1573.50 23.70 o -2 2 0 32.30 25.55 2.43 o 0 2 0 238.75 258.43 8.74 o 1 2 0 2030.14 2109.34 18.63 o 2 2 0 798.47 788.69 13.15 o 3 2 0 46.23 45.37 3.07 o 4 2 0 935.89 915.42 22.44 o 5 2 0 86.51 84.46 5.52 o -5 3 0 3.23 2.65 1.55 o -4 3 0 151.96 146.17 8.48 o -3 3 0 154.09 142.24 5.21 o -2 3 0 3912.19 3775.75 31.05 o -1 3 0 1128.12 1192.85 22.13 o 0 3 0 4802.59 4636.82 46.41 o 1 3 0 4068.91 3860.42 20.13 o 2 3 0 395.29 408.51 10.70 o 3 3 0 1762.01 1711.66 19.67 o 4 3 0 59.22 52.35 5.41 o 5 3 0 6.19 4.16 1.33 o -5 4 0 40.06 35.55 3.77 o -4 4 0 320.24 336.12 13.10 o -3 4 0 45.48 38.83 2.99 o -2 4 0 5619.43 5061.09 40.73 o -1 4 0 22.21 16.06 1.83 o 0 4 0 1153.72 1155.38 10.35 o 1 4 0 1830.78 1879.33 13.94 o 3 4 0 1640.18 1527.02 34.99 o 4 4 0 9.09 7.94 2.47 o -5 5 0 30.87 29.52 3.25 o -4 5 0 78.48 73.30 6.11 o -3 5 0 1791.99 1734.75 20.42 o -1 5 0 2276.88 2459.03 23.62 o 1 5 0 220.96 236.60 5.08 o 2 5 0 1933.53 1863.68 164.48 o 3 5 0 50.11 45.11 3.48 o 4 5 0 73.82 63.50 5.21 o -5 6 0 18.93 15.85 2.07 o -4 6 0 43.01 40.81 4.59 o -3 6 0 1092.40 1073.44 23.16 o -2 6 0 311.24 303.87 6.50 o 0 6 0 2175.60 2140.86 26.41 o 1 6 0 872.25 848.72 14.17 o 2 6 0 1446.97 1413.02 27.96 o 3 6 0 8.90 7.14 1.51 o 4 6 0 7.88 8.03 0.97 o -4 7 0 484.05 456.30 12.73 o -3 7 0 127.66 152.61 8.43 o -2 7 0 581.01 583.42 8.24 o -1 7 0 849.17 892.51 11.32 o 0 7 0 239.50 237.78 7.18 o 1 7 0 1621.82 1651.94 28.60 o 2 7 0 5.71 13.77 3.22 o 3 7 0 179.80 177.05 5.54 o -4 8 0 206.41 199.03 6.73 o -3 8 0 256.39 281.08 10.13 o -2 8 0 218.06 233.27 7.05 o -1 8 0 1232.47 1260.14 24.67 o 0 8 0 615.63 634.29 17.97 o 1 8 0 677.58 722.02 18.40 o 2 8 0 51.19 53.22 4.88 o 3 8 0 5.09 5.30 1.27 o -3 9 0 118.55 103.41 4.83 o -2 9 0 365.07 372.80 11.32 o -1 9 0 268.43 272.78 10.70 o 0 9 0 952.31 1044.51 20.33 o 1 9 0 99.81 99.42 6.14 o 2 9 0 150.04 151.46 4.20 o -2 10 0 425.02 419.35 16.43 o -1 10 0 274.83 284.80 8.78 o 0 10 0 245.48 242.25 8.50 o 1 10 0 99.06 95.34 4.39 o 1 -11 1 12.90 12.47 1.47 o -1 -10 1 629.09 623.58 12.09 o 0 -10 1 2.10 3.61 0.88 o 1 -10 1 290.68 318.98 9.90 o 2 -10 1 25.91 25.57 2.75 o -2 -9 1 853.60 894.60 21.13 o -1 -9 1 381.59 378.32 12.04 o 1 -9 1 679.60 714.05 17.54 o 2 -9 1 2.02 6.03 1.67 o 3 -9 1 55.88 51.34 5.08 o -3 -8 1 312.84 304.82 6.01 o -2 -8 1 983.13 994.36 20.76 o -1 -8 1 3.08 7.96 2.32 o 0 -8 1 1186.93 1246.11 25.10 o 1 -8 1 168.28 177.46 9.15 o 2 -8 1 201.79 223.79 19.35 o 3 -8 1 19.83 16.51 1.84 o 4 -8 1 145.98 148.49 6.09 o -3 -7 1 1170.75 1164.27 33.47 o -2 -7 1 474.51 459.79 15.58 o -1 -7 1 490.26 495.85 15.25 o 0 -7 1 1395.70 1402.44 49.49 o 1 -7 1 18.73 18.02 1.69 o 2 -7 1 387.38 394.62 7.54 o 3 -7 1 225.49 234.23 10.72 o 4 -7 1 5.18 3.83 1.80 o -4 -6 1 277.59 251.25 8.93 o -3 -6 1 1155.59 1060.02 15.96 o -2 -6 1 22.75 24.45 3.85 o -1 -6 1 3043.46 3019.94 37.42 o 0 -6 1 636.76 666.22 14.35 o 1 -6 1 953.46 960.31 17.96 o 2 -6 1 29.27 30.66 2.55 o 3 -6 1 239.34 238.05 11.01 o 4 -6 1 28.69 24.39 3.65 o 5 -6 1 108.90 122.25 5.24 o -4 -5 1 847.19 748.68 18.20 o -3 -5 1 285.46 249.80 7.97 o -2 -5 1 712.29 670.32 11.22 o -1 -5 1 2128.03 2157.49 16.69 o 0 -5 1 0.21 1.06 0.60 o 1 -5 1 1922.43 2142.40 64.81 o 2 -5 1 278.04 296.81 7.28 o 3 -5 1 219.97 224.79 5.72 o 4 -5 1 8.34 8.55 2.58 o 5 -5 1 73.96 82.82 5.22 o -4 -4 1 965.48 833.84 20.79 o -3 -4 1 183.14 176.24 5.26 o -2 -4 1 4061.91 3730.47 35.55 o -1 -4 1 1241.52 1237.39 35.08 o 0 -4 1 1985.89 2003.38 16.67 o 1 -4 1 18.61 27.07 3.20 o 2 -4 1 243.35 241.78 5.81 o 3 -4 1 99.54 97.57 4.60 o 4 -4 1 135.53 151.35 8.77 o 5 -4 1 22.47 23.92 3.17 o -5 -3 1 339.54 329.71 9.86 o -4 -3 1 130.43 122.69 8.33 o -3 -3 1 934.84 914.71 11.17 o 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2.39 o 0 0 1 1605.68 1381.51 19.29 o 1 0 1 3160.52 3114.49 16.41 o 2 0 1 4.22 10.69 1.58 o 3 0 1 0.09 1.77 1.26 o 4 0 1 747.32 764.75 19.59 o 5 0 1 42.05 45.47 4.38 o -5 1 1 559.14 606.30 16.35 o -4 1 1 1199.43 1268.21 24.57 o -3 1 1 689.60 668.27 14.67 o -2 1 1 1703.47 1614.13 16.80 o -1 1 1 341.42 302.81 3.82 o 0 1 1 228.24 220.50 4.80 o 1 1 1 716.05 706.89 8.73 o 2 1 1 784.87 777.15 12.59 o 3 1 1 3.93 13.89 5.99 o 4 1 1 128.31 138.85 8.75 o 5 1 1 47.39 51.11 4.45 o -5 2 1 233.47 258.31 10.77 o -4 2 1 1223.11 1267.52 24.76 o -3 2 1 798.99 792.38 16.69 o -2 2 1 1071.36 1014.80 14.33 o -1 2 1 1858.67 1993.32 16.94 o 0 2 1 3289.84 3144.07 21.38 o 1 2 1 1.54 3.41 0.91 o 2 2 1 20.37 20.00 2.30 o 3 2 1 858.32 831.60 13.18 o 4 2 1 94.69 89.59 7.24 o 5 2 1 149.37 132.06 6.38 o -5 3 1 382.29 435.74 13.52 o -4 3 1 181.43 186.13 9.71 o -3 3 1 571.33 564.81 14.36 o -2 3 1 888.66 826.26 14.48 o -1 3 1 168.06 177.67 5.80 o 0 3 1 2982.77 3047.62 20.76 o 2 3 1 44.04 42.21 3.62 o 3 3 1 27.71 23.12 2.47 o 4 3 1 230.08 217.52 10.78 o 5 3 1 100.37 97.23 4.58 o -5 4 1 646.28 700.95 16.01 o -4 4 1 292.19 297.37 12.27 o -3 4 1 677.85 666.53 16.98 o -2 4 1 512.66 572.92 13.73 o -1 4 1 1496.89 1553.47 18.96 o 0 4 1 1.40 4.41 1.16 o 1 4 1 23.16 26.96 3.02 o 2 4 1 261.15 266.37 23.52 o 3 4 1 93.02 82.90 6.97 o 4 4 1 22.66 19.00 3.31 o -5 5 1 40.71 43.00 3.75 o -4 5 1 329.08 340.48 12.94 o -3 5 1 839.15 837.55 24.04 o -2 5 1 327.47 312.63 11.33 o -1 5 1 2441.87 2631.10 27.25 o 0 5 1 56.81 72.29 4.45 o 1 5 1 63.89 64.68 4.71 o 2 5 1 5.52 5.32 1.12 o 3 5 1 406.74 376.55 14.51 o 4 5 1 91.51 79.24 5.34 o -5 6 1 50.62 53.19 3.32 o -4 6 1 193.70 208.21 9.42 o -3 6 1 198.00 212.48 8.43 o -2 6 1 818.57 812.19 11.60 o -1 6 1 33.26 28.24 2.48 o 0 6 1 21.15 28.08 3.84 o 1 6 1 7.55 7.85 1.68 o 2 6 1 66.76 64.02 6.19 o 3 6 1 11.94 11.87 2.78 o 4 6 1 389.32 361.37 8.47 o -4 7 1 388.10 407.86 11.22 o -3 7 1 172.94 178.15 6.05 o -2 7 1 918.83 936.28 22.40 o -1 7 1 26.59 26.16 2.59 o 0 7 1 55.67 55.72 3.58 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o -1 -4 2 86.06 89.90 4.21 o 0 -4 2 302.40 350.74 6.79 o 1 -4 2 860.87 796.33 24.47 o 2 -4 2 1885.86 1951.40 30.88 o 3 -4 2 1116.28 1084.88 19.39 o 4 -4 2 598.31 625.79 17.19 o 5 -4 2 107.79 110.62 5.98 o -5 -3 2 162.93 160.94 7.00 o -4 -3 2 106.37 109.35 5.07 o -3 -3 2 156.86 145.36 4.42 o -2 -3 2 598.18 659.95 13.08 o 0 -3 2 3993.05 3521.94 32.24 o 1 -3 2 30.52 29.11 5.24 o 2 -3 2 984.42 1008.52 9.86 o 3 -3 2 840.18 855.76 12.86 o 4 -3 2 93.22 89.27 6.67 o 5 -3 2 529.37 547.61 14.00 o -5 -2 2 297.15 293.85 10.44 o -4 -2 2 406.20 388.97 10.87 o -3 -2 2 28.84 29.24 3.28 o -2 -2 2 3.37 3.98 1.13 o -1 -2 2 158.73 162.84 4.54 o 0 -2 2 1686.80 1587.28 12.35 o 1 -2 2 2912.73 2866.68 13.99 o 2 -2 2 2663.55 2587.85 23.86 o 3 -2 2 640.58 616.94 10.61 o 4 -2 2 258.25 278.42 11.69 o 5 -2 2 191.84 197.86 8.61 o -5 -1 2 43.76 50.05 4.69 o -4 -1 2 415.22 418.62 14.11 o -3 -1 2 96.62 109.15 6.00 o -2 -1 2 3005.28 3130.43 23.46 o -1 -1 2 2905.58 2885.90 15.35 o 0 -1 2 5.63 8.14 2.61 o 1 -1 2 1209.27 1141.82 10.58 o 2 -1 2 2716.39 2725.14 23.55 o 3 -1 2 212.82 196.42 9.15 o 4 -1 2 1809.05 1837.93 30.04 o 5 -1 2 235.80 235.08 9.32 o -5 0 2 242.52 264.76 10.80 o -4 0 2 0.94 -0.71 1.38 o -3 0 2 90.31 81.92 5.10 o -2 0 2 6.52 5.12 1.12 o -1 0 2 696.61 704.43 9.11 o 0 0 2 1150.46 1146.29 16.63 o 1 0 2 4102.83 3822.55 19.10 o 2 0 2 240.43 220.15 6.69 o 3 0 2 655.10 682.63 11.39 o 4 0 2 509.51 494.27 15.87 o 5 0 2 288.11 284.92 9.93 o -5 1 2 382.57 412.13 13.50 o -4 1 2 17.23 18.87 1.81 o -3 1 2 1506.68 1529.73 21.93 o -2 1 2 810.07 824.80 11.83 o -1 1 2 142.76 165.45 2.93 o 0 1 2 1521.48 1490.94 15.12 o 1 1 2 4185.40 4080.79 22.15 o 2 1 2 148.97 129.68 5.41 o 3 1 2 3172.39 3033.62 50.29 o 4 1 2 217.95 210.23 10.57 o 5 1 2 193.02 188.47 7.60 o -5 2 2 4.54 2.37 1.80 o -4 2 2 255.61 260.19 7.53 o -3 2 2 56.43 55.41 4.38 o -2 2 2 8.72 11.79 3.39 o -1 2 2 19.12 23.19 2.18 o 0 2 2 3070.41 2979.02 24.25 o 1 2 2 38.76 22.97 2.06 o 2 2 2 1632.43 1568.52 20.09 o 3 2 2 1050.13 996.36 20.05 o 4 2 2 689.96 652.99 18.44 o 5 2 2 388.33 385.24 9.51 o -5 3 2 61.40 69.59 5.51 o -4 3 2 318.05 338.41 8.77 o -3 3 2 139.07 154.10 4.39 o -2 3 2 178.06 183.02 11.75 o -1 3 2 600.31 587.48 11.87 o 0 3 2 1825.75 1781.61 19.20 o 1 3 2 32.48 27.37 3.13 o 2 3 2 3138.92 2954.44 30.94 o 3 3 2 205.25 195.66 10.38 o 4 3 2 441.93 411.77 14.08 o -4 4 2 115.09 119.16 5.27 o -3 4 2 10.52 7.89 1.18 o -2 4 2 3.98 6.43 1.94 o -1 4 2 1331.37 1335.22 19.35 o 0 4 2 69.10 65.79 4.30 o 1 4 2 2048.70 2252.55 28.68 o 2 4 2 1205.98 1187.56 42.59 o 3 4 2 855.15 788.22 20.96 o 4 4 2 492.98 479.60 13.74 o -5 5 2 39.61 42.02 3.45 o -4 5 2 0.51 1.78 1.06 o -3 5 2 10.59 8.66 1.34 o -2 5 2 24.41 28.21 1.73 o -1 5 2 248.02 263.09 9.48 o 0 5 2 30.85 39.61 3.62 o 1 5 2 2041.52 1955.03 23.40 o 2 5 2 315.44 315.41 16.99 o 3 5 2 697.55 660.17 18.41 o 4 5 2 236.45 213.00 7.53 o -5 6 2 57.23 58.82 3.05 o -4 6 2 1.48 4.71 1.12 o -3 6 2 0.94 1.43 1.02 o -2 6 2 412.55 435.26 6.90 o -1 6 2 70.05 65.96 3.02 o 0 6 2 930.42 1002.37 11.61 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