#------------------------------------------------------------------------------ #$Date: 2016-04-09 04:51:56 +0300 (Sat, 09 Apr 2016) $ #$Revision: 182000 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/30/1543065.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_1543065 _cell_angle_alpha 90.000 _cell_angle_beta 90.968 _cell_angle_gamma 90.000 _cell_length_a 9.4796 _cell_length_b 7.1550 _cell_length_c 13.6509 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file pk4003Isup2.hkl _cod_data_source_block I _shelx_title ' cd16086 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 0 -8 0 410.82 453.55 41.95 o 1 -8 0 22.85 25.70 11.83 o 2 -8 0 40.32 13.36 17.74 o 3 -8 0 17.28 10.64 17.53 o 4 -8 0 68.89 80.15 21.71 o 1 -7 0 147.17 149.38 14.82 o 2 -7 0 262.74 317.33 21.10 o 3 -7 0 27.98 35.90 13.98 o 4 -7 0 105.04 120.43 19.41 o 5 -7 0 373.02 329.76 23.53 o 6 -7 0 1.81 7.96 10.78 o 1 -6 0 263.56 243.37 24.84 o 2 -6 0 12.95 12.94 11.06 o 3 -6 0 840.05 909.40 65.54 o 4 -6 0 85.49 67.42 14.61 o 5 -6 0 88.41 88.08 15.45 o 6 -6 0 6.38 9.28 9.53 o 7 -6 0 233.63 210.95 18.31 o 8 -6 0 23.23 15.05 15.65 o 1 -5 0 930.50 963.25 60.32 o 2 -5 0 1292.03 1328.52 90.38 o 3 -5 0 47.54 22.96 10.44 o 4 -5 0 310.02 320.18 27.76 o 5 -5 0 1219.31 1250.66 86.41 o 6 -5 0 134.99 134.21 17.95 o 7 -5 0 145.93 157.75 27.34 o 8 -5 0 89.69 76.74 12.39 o 9 -5 0 56.15 59.59 10.31 o 2 -4 0 490.28 528.28 41.54 o 3 -4 0 275.89 305.99 24.63 o 4 -4 0 1071.23 1025.85 48.82 o 5 -4 0 180.29 161.55 16.91 o 6 -4 0 217.76 197.03 20.45 o 7 -4 0 115.05 103.61 11.53 o 8 -4 0 23.86 18.22 8.94 o 9 -4 0 19.32 21.76 7.85 o 10 -4 0 127.18 148.02 19.93 o 2 -3 0 5680.95 6183.60 416.82 o 3 -3 0 98.55 95.59 11.48 o 4 -3 0 756.68 704.23 49.26 o 5 -3 0 2479.66 2481.71 163.22 o 6 -3 0 109.21 107.70 14.19 o 7 -3 0 387.68 397.20 25.15 o 8 -3 0 403.38 417.53 25.08 o 9 -3 0 113.57 109.33 18.29 o 10 -3 0 23.65 37.42 8.63 o 1 -2 0 3352.31 3714.42 249.21 o 2 -2 0 159.39 159.46 13.98 o 3 -2 0 7602.48 7545.30 485.07 o 4 -2 0 303.74 332.70 25.26 o 5 -2 0 12.37 10.44 6.26 o 6 -2 0 29.27 40.28 9.60 o 7 -2 0 1643.06 1654.93 79.96 o 8 -2 0 72.54 57.41 10.14 o 9 -2 0 141.11 149.51 11.19 o 10 -2 0 11.25 17.72 9.28 o 11 -2 0 26.71 51.76 17.53 o 1 -1 0 1417.44 1600.06 103.53 o 2 -1 0 1680.23 1881.63 122.10 o 3 -1 0 93.13 88.08 9.60 o 4 -1 0 1793.77 1896.03 127.11 o 5 -1 0 3532.87 3670.38 235.65 o 6 -1 0 160.28 160.32 11.66 o 7 -1 0 162.11 154.87 12.17 o 8 -1 0 499.51 351.29 125.55 o 9 -1 0 68.94 83.43 10.77 o 10 -1 0 43.68 41.74 15.03 o 11 -1 0 75.49 72.64 18.37 o 1 0 0 78.73 81.75 4.57 o 2 0 0 1417.04 1523.67 74.08 o 3 0 0 147.70 142.51 8.69 o 4 0 0 1781.57 1738.85 68.89 o 5 0 0 229.58 247.39 13.78 o 6 0 0 1945.76 1898.11 90.08 o 7 0 0 12.43 8.32 4.09 o 8 0 0 39.60 40.52 7.82 o 9 0 0 33.00 18.16 11.06 o 10 0 0 251.84 244.41 27.13 o 11 0 0 0.29 3.76 14.40 o 1 1 0 2331.50 2516.19 121.66 o 2 1 0 1795.07 1886.77 91.73 o 3 1 0 113.77 127.25 6.28 o 4 1 0 1928.50 2069.28 71.76 o 5 1 0 3425.62 3658.18 127.13 o 6 1 0 180.17 169.17 8.53 o 7 1 0 150.99 149.13 11.35 o 8 1 0 571.95 583.59 43.21 o 9 1 0 80.86 76.60 16.07 o 10 1 0 45.49 50.09 16.28 o 11 1 0 76.42 48.42 19.20 o 0 2 0 13230.77 14400.99 1042.57 o 1 2 0 3559.28 3921.15 198.14 o 2 2 0 174.54 175.32 8.42 o 3 2 0 7326.88 7409.59 357.30 o 4 2 0 269.81 309.99 18.51 o 5 2 0 17.36 32.21 6.27 o 6 2 0 39.37 39.46 7.53 o 7 2 0 1525.17 1528.18 102.69 o 8 2 0 71.57 55.94 14.61 o 9 2 0 141.36 171.57 23.59 o 10 2 0 8.60 -7.93 13.98 o 11 2 0 27.60 62.83 20.04 o 1 3 0 539.15 460.30 25.70 o 2 3 0 6003.93 6440.28 323.92 o 3 3 0 101.78 104.86 6.57 o 4 3 0 713.67 655.76 35.41 o 5 3 0 2661.72 2669.22 132.11 o 6 3 0 108.32 92.37 16.70 o 7 3 0 372.27 393.84 25.42 o 8 3 0 369.36 383.15 25.37 o 9 3 0 121.95 120.85 22.33 o 10 3 0 20.37 39.87 18.78 o 0 4 0 3891.34 4194.90 307.03 o 1 4 0 252.29 276.77 25.05 o 2 4 0 515.72 556.38 45.71 o 3 4 0 266.92 282.47 17.73 o 4 4 0 1094.39 913.99 77.85 o 5 4 0 177.99 176.43 14.97 o 6 4 0 245.87 248.81 19.16 o 7 4 0 93.02 91.45 12.77 o 8 4 0 30.33 34.86 11.07 o 9 4 0 20.45 6.47 15.03 o 10 4 0 126.41 149.03 26.30 o 1 5 0 948.25 882.40 142.97 o 2 5 0 1288.28 1281.42 69.51 o 3 5 0 50.00 41.64 11.17 o 4 5 0 258.51 264.24 29.01 o 5 5 0 1158.06 1105.18 88.71 o 6 5 0 124.56 111.88 20.04 o 7 5 0 136.42 152.71 19.41 o 8 5 0 98.59 91.11 15.26 o 9 5 0 45.90 27.13 18.99 o 0 6 0 18.20 9.60 10.02 o 1 6 0 236.63 262.37 18.83 o 2 6 0 9.37 6.76 6.56 o 3 6 0 921.49 909.19 74.31 o 4 6 0 79.55 75.14 17.95 o 5 6 0 89.97 72.64 18.58 o 6 6 0 11.97 17.95 14.61 o 7 6 0 266.86 272.80 34.65 o 8 6 0 17.69 29.85 17.53 o 1 7 0 167.00 165.81 17.01 o 2 7 0 251.78 297.01 33.19 o 3 7 0 28.34 34.86 15.45 o 4 7 0 88.82 99.77 20.87 o 5 7 0 357.97 341.89 38.61 o 6 7 0 3.56 8.14 16.70 o 1 8 0 19.22 17.32 14.40 o 2 8 0 37.43 47.38 17.12 o 3 8 0 25.16 19.62 16.28 o 4 8 0 72.31 60.11 20.66 o -4 -8 1 43.96 50.72 14.20 o -3 -8 1 89.07 85.95 20.14 o -2 -8 1 15.87 29.53 12.32 o -1 -8 1 174.32 206.09 19.26 o 0 -8 1 37.92 33.13 11.12 o 1 -8 1 23.99 31.10 15.65 o 2 -8 1 37.79 49.88 18.58 o 3 -8 1 231.35 281.15 31.31 o 4 -8 1 5.08 -5.64 15.65 o -6 -7 1 227.79 216.93 21.03 o -5 -7 1 185.08 146.52 25.05 o -4 -7 1 43.32 38.82 18.37 o -3 -7 1 35.29 39.02 10.34 o -2 -7 1 217.32 232.66 18.21 o -1 -7 1 59.09 75.91 11.38 o 0 -7 1 68.32 70.39 9.24 o 1 -7 1 237.35 239.35 17.79 o 2 -7 1 132.36 143.81 21.71 o 3 -7 1 136.18 113.13 19.20 o 4 -7 1 58.08 64.70 17.74 o 5 -7 1 134.51 145.27 21.50 o 6 -7 1 23.17 31.10 15.86 o -8 -6 1 21.19 16.25 9.17 o -7 -6 1 12.33 24.07 8.52 o -6 -6 1 99.43 120.55 13.70 o -5 -6 1 67.43 84.68 11.68 o -4 -6 1 426.83 412.39 25.17 o -3 -6 1 28.27 35.25 8.73 o -2 -6 1 17.68 17.97 12.21 o -1 -6 1 719.75 740.30 40.56 o 0 -6 1 1419.37 1505.30 104.15 o 1 -6 1 76.61 64.67 9.69 o 2 -6 1 341.06 333.18 17.19 o 3 -6 1 28.53 36.11 13.15 o 4 -6 1 172.05 173.24 21.50 o 5 -6 1 75.47 82.45 15.86 o 6 -6 1 224.54 213.94 24.63 o 7 -6 1 16.33 20.87 14.61 o 8 -6 1 49.32 49.73 15.65 o -9 -5 1 137.09 154.32 13.49 o -8 -5 1 31.82 43.96 8.96 o -7 -5 1 19.76 29.94 7.85 o -6 -5 1 314.47 343.88 21.99 o -5 -5 1 825.23 761.11 40.01 o -4 -5 1 77.23 85.72 12.00 o -3 -5 1 279.43 275.10 23.17 o -2 -5 1 508.78 520.97 40.91 o -1 -5 1 365.25 362.76 26.93 o 1 -5 1 1215.43 1286.35 86.20 o 2 -5 1 558.72 582.69 30.91 o 3 -5 1 41.98 41.06 6.79 o 4 -5 1 1171.49 1161.12 81.40 o 5 -5 1 444.50 472.34 37.78 o 6 -5 1 112.85 104.57 16.49 o 7 -5 1 11.91 13.36 12.52 o 8 -5 1 335.46 339.47 23.28 o 9 -5 1 33.91 33.93 11.80 o -10 -4 1 0.60 5.09 8.36 o -9 -4 1 116.54 117.36 11.40 o -8 -4 1 181.16 174.01 12.64 o -7 -4 1 865.43 813.96 36.04 o -6 -4 1 78.92 86.65 10.01 o -5 -4 1 52.11 61.10 8.25 o -4 -4 1 212.45 215.82 19.41 o -3 -4 1 1406.21 1483.81 98.93 o -2 -4 1 370.61 393.65 28.39 o -1 -4 1 2845.72 2832.57 190.98 o 1 -4 1 890.36 916.50 64.50 o 2 -4 1 365.79 321.51 19.48 o 3 -4 1 1354.36 1330.83 53.07 o 4 -4 1 215.83 193.77 11.61 o 5 -4 1 214.06 246.50 22.75 o 6 -4 1 187.51 181.17 19.83 o 7 -4 1 329.73 324.77 28.80 o 8 -4 1 237.16 204.55 23.38 o 9 -4 1 131.52 139.91 14.76 o 10 -4 1 19.77 20.09 8.91 o -10 -3 1 15.58 21.32 8.18 o -9 -3 1 140.51 148.63 11.81 o -8 -3 1 170.38 182.48 12.23 o -7 -3 1 100.76 100.88 8.62 o -6 -3 1 975.16 891.28 73.99 o -5 -3 1 1551.19 1489.33 71.96 o -4 -3 1 1020.61 1078.88 75.97 o -3 -3 1 347.37 344.18 23.38 o -2 -3 1 5863.55 6361.43 398.03 o 1 -3 1 6138.51 6239.33 416.19 o 2 -3 1 1740.61 1821.40 70.89 o 3 -3 1 962.15 972.43 46.93 o 4 -3 1 1843.48 1822.56 120.85 o 5 -3 1 944.12 980.99 68.04 o 6 -3 1 333.20 336.25 28.18 o 7 -3 1 595.80 676.89 50.09 o 8 -3 1 167.98 160.09 19.83 o 9 -3 1 37.10 36.36 9.96 o 10 -3 1 50.94 73.97 10.30 o -11 -2 1 32.49 54.89 18.16 o -10 -2 1 151.45 165.95 26.30 o -9 -2 1 0.48 -1.61 6.37 o -8 -2 1 17.50 13.66 5.86 o -7 -2 1 34.59 25.26 5.60 o -6 -2 1 532.05 510.51 22.33 o -5 -2 1 248.17 257.25 15.35 o -4 -2 1 4346.41 4371.89 212.52 o -3 -2 1 171.38 206.43 14.19 o -2 -2 1 268.15 282.40 20.45 o -1 -2 1 2692.52 3014.99 194.53 o 1 -2 1 3369.31 3571.77 163.67 o 2 -2 1 1899.34 2054.41 83.19 o 3 -2 1 124.45 126.07 12.31 o 4 -2 1 743.50 670.62 46.75 o 5 -2 1 129.20 136.50 14.40 o 6 -2 1 2239.76 2168.00 143.60 o 7 -2 1 139.26 134.42 16.28 o 8 -2 1 135.49 131.84 11.94 o 9 -2 1 34.00 34.30 9.18 o 10 -2 1 184.01 215.31 18.07 o 11 -2 1 19.30 62.62 18.16 o -11 -1 1 39.10 61.78 18.58 o -10 -1 1 16.33 1.25 11.90 o -9 -1 1 394.17 394.47 25.38 o -8 -1 1 265.36 294.61 19.11 o -7 -1 1 156.16 160.22 9.40 o -6 -1 1 248.12 228.17 12.05 o -5 -1 1 2039.62 2083.27 83.92 o -4 -1 1 785.40 770.16 31.50 o -3 -1 1 529.53 554.48 27.43 o -2 -1 1 5128.75 5346.09 247.92 o -1 -1 1 3793.22 4085.44 179.99 o 0 -1 1 982.95 1061.99 50.55 o 1 -1 1 2385.07 2619.23 102.61 o 2 -1 1 3035.73 3340.39 215.82 o 3 -1 1 856.55 953.14 47.37 o 4 -1 1 4211.86 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2032.59 101.66 o 7 2 1 130.32 141.95 13.78 o 8 2 1 119.20 127.32 13.36 o 9 2 1 48.54 61.03 21.08 o 10 2 1 163.17 176.58 26.72 o 11 2 1 23.09 10.85 17.95 o -10 3 1 21.82 16.70 16.28 o -9 3 1 139.86 175.54 25.05 o -8 3 1 148.82 165.31 22.75 o -7 3 1 103.89 107.70 17.12 o -6 3 1 1149.20 1123.59 58.47 o -5 3 1 1562.16 1487.10 75.35 o -4 3 1 1020.74 1083.01 45.28 o -3 3 1 263.95 266.28 13.38 o -2 3 1 5316.64 5788.06 301.65 o -1 3 1 1867.69 1965.33 145.48 o 0 3 1 327.49 359.61 20.80 o 1 3 1 6289.58 6589.93 333.66 o 2 3 1 1633.07 1568.55 123.56 o 3 3 1 969.21 947.75 48.58 o 4 3 1 1815.24 1849.85 92.39 o 5 3 1 894.70 939.19 49.35 o 6 3 1 330.48 315.95 20.73 o 7 3 1 754.26 718.22 40.28 o 8 3 1 229.02 223.96 18.45 o 9 3 1 29.64 24.21 12.42 o 10 3 1 42.45 69.71 20.87 o -10 4 1 1.38 -7.72 16.91 o -9 4 1 102.84 113.96 22.54 o -8 4 1 158.74 142.14 22.96 o -7 4 1 879.47 837.47 45.88 o -6 4 1 85.90 87.75 11.73 o -5 4 1 68.76 61.69 9.74 o -4 4 1 229.35 217.04 14.49 o -3 4 1 1453.64 1420.19 75.49 o -2 4 1 315.18 324.60 23.59 o -1 4 1 3110.71 3095.09 158.50 o 0 4 1 462.29 499.79 29.12 o 1 4 1 854.68 898.76 70.13 o 2 4 1 407.74 385.97 38.20 o 3 4 1 1418.10 1263.60 99.98 o 4 4 1 200.52 185.74 20.45 o 5 4 1 210.73 195.64 15.92 o 6 4 1 151.58 144.51 30.06 o 7 4 1 340.02 339.12 24.18 o 8 4 1 192.19 210.06 19.11 o 9 4 1 153.92 176.49 31.00 o 10 4 1 19.95 3.34 16.49 o -9 5 1 136.53 159.46 29.01 o -8 5 1 51.82 86.62 21.71 o -6 5 1 278.96 283.65 31.52 o -5 5 1 871.61 780.62 65.54 o -4 5 1 86.05 81.40 16.28 o -3 5 1 267.60 254.67 17.50 o -2 5 1 539.17 526.77 41.85 o -1 5 1 286.69 272.46 19.13 o 0 5 1 43.40 46.46 7.31 o 1 5 1 1241.16 1154.86 94.34 o 2 5 1 590.87 583.01 33.57 o 3 5 1 32.88 26.30 11.69 o 4 5 1 1155.81 1106.64 88.08 o 5 5 1 420.45 418.70 39.87 o 6 5 1 129.29 123.99 14.89 o 7 5 1 5.54 13.84 10.01 o 8 5 1 316.38 339.25 26.78 o 9 5 1 35.26 25.15 12.99 o -6 6 1 64.92 91.63 19.83 o -5 6 1 43.79 42.16 15.03 o -4 6 1 464.39 471.50 43.83 o -3 6 1 22.54 20.87 12.52 o -2 6 1 17.25 21.35 7.51 o -1 6 1 754.11 791.14 45.40 o 0 6 1 1441.22 1433.56 78.80 o 1 6 1 104.01 75.88 11.06 o 2 6 1 385.77 377.79 34.44 o 3 6 1 30.58 35.27 13.57 o 4 6 1 169.04 162.59 23.79 o 5 6 1 45.05 39.03 15.45 o 6 6 1 251.62 223.33 30.06 o 7 6 1 18.89 14.82 16.70 o 8 6 1 46.31 43.21 20.87 o -5 7 1 174.00 164.89 25.46 o -4 7 1 50.10 82.03 19.41 o -3 7 1 38.39 37.99 15.45 o -2 7 1 228.10 222.92 27.34 o -1 7 1 73.86 57.78 10.04 o 0 7 1 43.04 68.06 10.55 o 1 7 1 169.22 188.89 25.88 o 2 7 1 116.99 116.68 20.87 o 3 7 1 137.52 124.40 22.54 o 4 7 1 77.78 76.18 19.62 o 5 7 1 125.00 102.48 21.71 o 6 7 1 17.41 13.36 17.12 o 0 8 1 42.44 25.46 14.19 o 1 8 1 18.56 15.86 13.57 o 2 8 1 44.61 65.75 19.20 o 3 8 1 234.38 239.61 30.89 o 4 8 1 3.86 -21.08 14.61 o -4 -8 2 66.75 98.02 16.18 o -3 -8 2 21.80 16.79 16.49 o -2 -8 2 5.59 -10.75 10.18 o -1 -8 2 262.23 238.16 20.37 o 0 -8 2 77.54 84.08 19.83 o 1 -8 2 124.48 106.87 21.71 o 2 -8 2 102.68 119.18 23.17 o 3 -8 2 11.83 17.12 15.65 o 4 -8 2 25.19 31.10 18.16 o -6 -7 2 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