#------------------------------------------------------------------------------ #$Date: 2016-11-30 04:39:02 +0200 (Wed, 30 Nov 2016) $ #$Revision: 188758 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/46/1544696.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_1544696 _cell_angle_alpha 90.000 _cell_angle_beta 111.935 _cell_angle_gamma 90.000 _cell_length_a 5.5382 _cell_length_b 28.8640 _cell_length_c 6.6112 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file su4098Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.81 _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 90.90 79.38 2.84 o 4 0 0 10971.69 11309.02 176.09 o 6 0 0 127.36 142.26 12.04 o 1 1 0 961.38 974.18 10.61 o 2 1 0 12.38 16.88 1.12 o 3 1 0 11598.61 11316.52 124.25 o 4 1 0 774.52 769.12 10.37 o 5 1 0 262.02 259.93 7.78 o 6 1 0 157.14 203.09 12.06 o 1 2 0 1491.87 1331.14 14.13 o 2 2 0 7688.02 7638.28 83.89 o 3 2 0 3396.67 3504.82 39.07 o 4 2 0 1114.42 1129.25 13.47 o 5 2 0 3715.55 3605.17 50.76 o 6 2 0 313.94 329.80 14.70 o 1 3 0 189.59 243.69 3.02 o 2 3 0 2174.23 2332.72 25.41 o 3 3 0 38.27 51.84 2.07 o 4 3 0 2517.91 2633.34 29.26 o 5 3 0 1907.23 1848.58 27.51 o 6 3 0 27.58 23.85 9.01 o 0 4 0 10812.75 7896.44 391.46 o 1 4 0 154.04 133.70 2.15 o 2 4 0 16935.89 17121.16 178.87 o 3 4 0 2534.12 2569.44 28.24 o 4 4 0 2994.01 3080.43 33.23 o 5 4 0 518.10 515.27 10.68 o 6 4 0 826.87 840.59 25.83 o 1 5 0 35.33 38.65 1.36 o 2 5 0 2125.21 2155.17 22.53 o 3 5 0 508.45 467.05 6.55 o 4 5 0 1.20 3.86 2.29 o 5 5 0 1.87 5.78 4.00 o 6 5 0 2575.33 2516.14 50.80 o 0 6 0 418.34 351.22 7.04 o 1 6 0 12445.06 13355.80 146.44 o 2 6 0 10395.21 10104.94 110.99 o 3 6 0 5568.46 5446.58 60.32 o 4 6 0 448.15 461.95 7.34 o 5 6 0 101.28 100.46 4.73 o 6 6 0 722.57 685.41 19.74 o 1 7 0 19589.91 20086.62 220.42 o 2 7 0 1213.16 1395.75 15.34 o 3 7 0 1449.93 1414.79 17.03 o 4 7 0 74.15 101.51 3.61 o 5 7 0 3239.12 3182.13 42.06 o 6 7 0 324.67 327.67 24.52 o 0 8 0 1074.58 1242.73 19.88 o 1 8 0 2265.93 2034.07 24.18 o 2 8 0 32232.18 32476.40 339.66 o 3 8 0 541.64 539.73 7.29 o 4 8 0 24.92 28.86 2.55 o 5 8 0 241.25 275.58 9.77 o 6 8 0 2309.04 2197.92 58.98 o 1 9 0 5553.99 5167.08 62.29 o 2 9 0 1526.84 1466.54 15.93 o 3 9 0 5387.67 5713.54 61.91 o 4 9 0 882.25 879.91 12.25 o 5 9 0 1382.38 1338.90 21.02 o 6 9 0 1173.49 1159.26 49.17 o 0 10 0 23717.40 24998.87 353.87 o 1 10 0 6647.18 6318.62 94.55 o 2 10 0 236.10 202.01 4.12 o 3 10 0 4953.58 4964.74 55.39 o 4 10 0 3706.01 3659.82 43.76 o 5 10 0 185.01 179.98 7.38 o 6 10 0 90.73 98.19 12.96 o 1 11 0 2124.73 1897.79 55.03 o 2 11 0 1642.43 1778.59 20.03 o 3 11 0 3963.95 4135.65 47.67 o 4 11 0 793.33 772.01 11.56 o 5 11 0 1.20 5.81 4.06 o 6 11 0 424.93 433.72 15.91 o 0 12 0 10330.32 11711.59 182.65 o 1 12 0 2719.73 2367.55 47.70 o 2 12 0 2411.19 2456.74 27.97 o 3 12 0 425.20 465.48 7.43 o 4 12 0 2269.65 2226.56 27.06 o 5 12 0 2747.52 2753.30 41.51 o 6 12 0 92.96 113.85 8.41 o 1 13 0 549.83 499.08 14.76 o 2 13 0 172.43 214.80 5.41 o 3 13 0 53.99 54.39 2.97 o 4 13 0 3211.79 3129.34 38.00 o 5 13 0 83.65 90.21 5.20 o 6 13 0 5.03 13.54 8.82 o 0 14 0 15370.45 16151.27 251.44 o 1 14 0 3175.69 2736.09 62.68 o 2 14 0 59.50 77.34 3.41 o 3 14 0 895.12 932.33 13.79 o 4 14 0 3096.61 3197.45 41.23 o 5 14 0 1881.59 1853.53 28.27 o 6 14 0 8.32 26.13 7.18 o 1 15 0 2396.60 2143.80 47.70 o 2 15 0 1174.73 1272.19 20.52 o 3 15 0 6668.85 6819.74 77.94 o 4 15 0 1.33 4.07 3.76 o 5 15 0 4.14 13.68 5.37 o 6 15 0 199.15 156.88 11.00 o 0 16 0 17980.79 19495.28 289.01 o 1 16 0 6631.52 6294.89 97.30 o 2 16 0 850.01 836.67 15.55 o 3 16 0 1326.63 1206.61 16.31 o 4 16 0 4434.03 4477.87 63.09 o 5 16 0 334.51 337.76 11.30 o 6 16 0 11.70 19.70 8.48 o 1 17 0 7998.50 7635.40 169.61 o 2 17 0 440.30 468.18 10.30 o 3 17 0 2605.11 2618.60 32.26 o 4 17 0 505.83 527.98 12.62 o 5 17 0 1711.53 1679.58 28.92 o 6 17 0 135.04 136.87 10.18 o 0 18 0 489.01 621.62 13.04 o 1 18 0 3699.49 3881.48 66.26 o 2 18 0 13301.79 13132.98 179.90 o 3 18 0 188.04 206.18 5.90 o 4 18 0 5.23 6.88 4.51 o 5 18 0 1001.95 978.80 19.18 o 6 18 0 1136.39 1012.72 28.21 o 1 19 0 1522.48 1719.27 28.37 o 2 19 0 30.12 40.22 3.65 o 3 19 0 323.50 306.89 7.57 o 4 19 0 159.71 178.56 8.28 o 5 19 0 2244.19 2214.33 37.66 o 0 20 0 82.54 85.46 5.46 o 1 20 0 2370.40 2529.82 37.17 o 2 20 0 993.19 1051.74 18.05 o 3 20 0 5028.90 4891.50 58.42 o 4 20 0 36.26 35.42 5.34 o 5 20 0 0.51 23.68 8.27 o 1 21 0 546.71 593.46 12.23 o 2 21 0 1676.80 1684.26 25.25 o 3 21 0 188.81 180.60 7.92 o 4 21 0 10.29 15.15 5.48 o 5 21 0 360.96 354.98 20.00 o 0 22 0 2070.90 2391.92 40.54 o 1 22 0 718.54 716.34 13.17 o 2 22 0 4185.85 4160.59 77.04 o 3 22 0 1260.43 1254.88 25.98 o 4 22 0 295.27 322.94 11.28 o 5 22 0 63.81 42.87 8.97 o 1 23 0 2650.69 2812.38 40.41 o 2 23 0 57.68 87.68 5.40 o 3 23 0 780.04 788.17 21.54 o 4 23 0 367.47 449.88 14.10 o 5 23 0 1146.54 1264.47 37.57 o 0 24 0 4852.35 5315.19 85.39 o 1 24 0 3680.45 4129.28 50.13 o 2 24 0 3092.31 2932.27 78.05 o 3 24 0 1786.98 1730.39 35.80 o 4 24 0 460.42 483.14 21.06 o 5 24 0 600.58 470.72 25.90 o 1 25 0 4075.25 4580.37 53.24 o 2 25 0 70.69 87.46 8.19 o 3 25 0 3574.17 3599.66 56.66 o 4 25 0 102.08 107.17 9.32 o 5 25 0 167.81 178.02 15.03 o 0 26 0 7992.47 8929.75 134.77 o 1 26 0 37.08 82.61 5.22 o 2 26 0 60.11 65.91 5.64 o 3 26 0 195.28 196.27 9.78 o 4 26 0 3403.85 3549.20 120.68 o 5 26 0 20.04 39.57 13.42 o 1 27 0 355.25 498.06 10.63 o 2 27 0 19.54 19.52 5.53 o 3 27 0 1222.75 1243.15 28.64 o 4 27 0 1117.66 1162.79 45.48 o 0 28 0 954.36 1166.32 23.67 o 1 28 0 4616.49 5184.10 59.57 o 2 28 0 423.42 455.09 16.88 o 3 28 0 246.05 248.07 10.52 o 4 28 0 117.85 83.78 15.93 o 1 29 0 17.27 92.62 6.09 o 2 29 0 118.63 127.31 8.71 o 3 29 0 25.80 23.72 6.19 o 4 29 0 538.68 498.15 28.47 o 0 30 0 1498.12 1512.68 32.47 o 1 30 0 126.25 158.89 7.15 o 2 30 0 491.09 486.54 14.46 o 3 30 0 72.69 78.39 9.75 o 4 30 0 913.92 850.94 28.09 o 1 31 0 1381.96 1520.66 22.19 o 2 31 0 384.75 482.02 19.67 o 3 31 0 812.46 867.24 31.33 o 4 31 0 65.63 85.55 14.33 o 0 32 0 1430.45 1400.19 34.41 o 1 32 0 1124.09 1293.47 20.51 o 2 32 0 1914.74 2101.67 44.81 o 3 32 0 889.75 955.14 30.40 o 1 33 0 1858.79 2033.80 31.84 o 2 33 0 0.26 37.69 8.49 o 3 33 0 358.67 401.32 34.09 o 0 34 0 14.94 23.79 9.34 o 1 34 0 68.68 104.34 9.84 o 2 34 0 3336.68 3468.04 56.59 o 3 34 0 220.77 267.28 27.94 o 1 35 0 1009.42 1030.60 23.02 o 2 35 0 237.65 292.90 14.52 o 0 36 0 1117.55 1318.96 35.95 o 1 36 0 248.85 297.29 14.89 o 2 36 0 60.56 70.89 10.49 o 1 37 0 0.01 13.20 9.17 o 0 38 0 123.98 153.44 14.18 o 1 38 0 441.81 433.55 19.01 o -7 0 1 489.33 414.41 28.24 o -5 0 1 1070.80 1085.32 28.80 o -3 0 1 13430.60 12413.74 272.69 o -1 0 1 403.88 364.69 6.12 o 1 0 1 58470.73 64044.07 1047.25 o 3 0 1 1982.82 1916.46 34.96 o 5 0 1 2644.66 2769.24 54.35 o -7 1 1 373.78 375.93 25.84 o -6 1 1 3116.80 3123.40 51.73 o -5 1 1 2377.95 2523.52 38.03 o -4 1 1 987.61 969.73 17.39 o -3 1 1 817.90 769.80 14.32 o -2 1 1 18000.63 17933.32 293.01 o -1 1 1 13697.83 13554.91 166.16 o 0 1 1 2414.33 2258.58 29.42 o 1 1 1 1787.46 1869.97 23.34 o 2 1 1 2552.84 2702.40 31.02 o 3 1 1 1921.51 1956.96 23.80 o 4 1 1 870.27 870.29 11.83 o 5 1 1 318.37 319.13 10.59 o 6 1 1 74.98 93.53 6.74 o -7 2 1 698.43 656.87 25.02 o -6 2 1 222.76 240.69 11.99 o -5 2 1 1022.17 1034.00 17.79 o -4 2 1 725.83 808.22 13.92 o -3 2 1 1699.51 1634.57 26.65 o -2 2 1 14566.99 14653.67 207.33 o -1 2 1 13457.16 14394.33 171.40 o 0 2 1 1297.73 1308.44 15.78 o 1 2 1 411.54 329.15 4.96 o 2 2 1 17258.79 17017.53 191.38 o 3 2 1 338.24 334.57 5.81 o 4 2 1 378.94 370.68 6.88 o 5 2 1 2.70 4.05 4.15 o 6 2 1 2653.89 2451.40 43.62 o -7 3 1 332.50 317.68 19.01 o -6 3 1 58.99 48.63 7.97 o -5 3 1 841.11 924.63 16.36 o -4 3 1 6185.24 6369.47 91.34 o -3 3 1 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3864.50 45.70 o 4 5 1 0.55 3.32 2.78 o 5 5 1 1067.90 1032.73 19.47 o 6 5 1 3.52 6.57 7.58 o -7 6 1 248.42 272.14 31.23 o -6 6 1 18.19 30.45 8.35 o -5 6 1 1106.48 1162.22 18.57 o -4 6 1 2598.04 2710.87 33.40 o -3 6 1 2350.22 2262.59 26.16 o -2 6 1 183.01 120.89 2.84 o -1 6 1 11044.99 10884.42 129.43 o 0 6 1 26653.88 27232.12 292.18 o 1 6 1 3027.20 3258.11 43.31 o 2 6 1 1416.88 1547.31 20.11 o 3 6 1 1541.73 1553.77 21.22 o 4 6 1 9878.41 9690.18 119.93 o 5 6 1 146.88 157.16 7.22 o 6 6 1 1.59 -3.60 7.05 o -7 7 1 7.98 25.82 45.44 o -6 7 1 0.37 -6.58 7.07 o -5 7 1 73.61 103.63 5.40 o -4 7 1 10927.11 10574.07 126.39 o -3 7 1 2658.81 2778.24 32.88 o -2 7 1 2.74 7.32 1.40 o -1 7 1 1.96 9.00 1.38 o 0 7 1 8238.95 7587.77 83.44 o 1 7 1 5980.31 6343.79 80.77 o 2 7 1 5006.49 5350.66 64.31 o 3 7 1 807.66 779.50 10.94 o 4 7 1 236.87 282.57 7.07 o 5 7 1 188.63 187.11 8.18 o 6 7 1 67.45 69.39 8.53 o -6 8 1 2.22 6.94 7.39 o -5 8 1 4201.91 4067.99 62.32 o -4 8 1 210.20 180.32 5.90 o -3 8 1 513.25 478.75 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16.27 o 6 10 1 56.74 39.11 7.97 o -6 11 1 2275.18 2288.16 43.49 o -5 11 1 5.43 1.19 3.40 o -4 11 1 132.78 155.74 4.60 o -3 11 1 537.83 533.39 7.26 o -2 11 1 4339.43 4060.54 47.80 o -1 11 1 710.22 663.72 11.12 o 0 11 1 1385.41 1533.95 21.34 o 1 11 1 3092.86 3065.65 35.46 o 2 11 1 1924.75 2102.82 26.40 o 3 11 1 3163.96 3300.95 40.78 o 4 11 1 266.34 271.36 8.11 o 5 11 1 1799.29 1826.10 31.99 o 6 11 1 89.15 109.08 8.77 o -6 12 1 19.02 26.00 6.24 o -5 12 1 57.71 85.02 4.56 o -4 12 1 4.27 2.75 2.59 o -3 12 1 2431.34 2606.90 29.09 o -2 12 1 6002.55 5734.39 65.21 o -1 12 1 398.65 394.13 8.90 o 0 12 1 2003.64 2094.82 44.28 o 1 12 1 5334.14 5538.22 65.01 o 2 12 1 16193.19 15957.26 209.68 o 3 12 1 2548.66 2634.20 35.08 o 4 12 1 269.57 215.22 8.70 o 5 12 1 1422.30 1484.02 27.28 o 6 12 1 2468.44 2336.97 46.23 o -6 13 1 44.50 57.45 8.35 o -5 13 1 2563.40 2509.58 39.50 o -4 13 1 465.67 502.19 8.49 o -3 13 1 982.00 1052.92 13.06 o -2 13 1 361.57 316.86 7.08 o -1 13 1 7715.36 7089.78 196.62 o 0 13 1 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589.69 9.68 o -3 16 1 6560.14 6684.94 80.85 o -2 16 1 271.58 271.27 7.39 o -1 16 1 2710.73 2471.38 40.28 o 0 16 1 5138.64 4261.17 63.97 o 1 16 1 9971.00 10042.84 121.28 o 2 16 1 1553.93 1631.64 20.36 o 3 16 1 322.84 347.93 8.44 o 4 16 1 2099.57 1997.69 36.16 o 5 16 1 965.70 963.00 22.80 o -6 17 1 578.62 556.55 16.38 o -5 17 1 400.59 420.87 12.90 o -4 17 1 3917.33 3862.71 46.70 o -3 17 1 1252.70 1372.89 18.14 o -2 17 1 1871.34 1908.86 23.24 o -1 17 1 1734.72 1650.17 33.85 o 0 17 1 2521.48 2064.01 29.41 o 1 17 1 392.82 470.55 8.91 o 2 17 1 2185.49 2361.81 27.75 o 3 17 1 2.30 15.96 4.12 o 4 17 1 56.79 72.57 6.37 o 5 17 1 124.56 176.31 10.36 o -6 18 1 55.73 62.05 7.81 o -5 18 1 1931.32 1885.23 30.45 o -4 18 1 54.61 50.73 4.54 o -3 18 1 256.95 233.30 6.51 o -2 18 1 2268.06 2196.27 25.90 o -1 18 1 12484.07 10277.66 165.77 o 0 18 1 149.94 141.22 6.36 o 1 18 1 558.17 554.63 12.81 o 2 18 1 5252.01 5363.15 61.54 o 3 18 1 5474.82 5727.91 74.60 o 4 18 1 0.51 0.16 6.05 o 5 18 1 425.50 388.63 16.37 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