#------------------------------------------------------------------------------ #$Date: 2016-06-23 04:16:02 +0300 (Thu, 23 Jun 2016) $ #$Revision: 183843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241731.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_2241731 _cell_angle_alpha 90.000 _cell_angle_beta 90.153 _cell_angle_gamma 90.000 _cell_length_a 8.6918 _cell_length_b 12.0588 _cell_length_c 20.0680 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.7279 _cod_data_source_file zl2666Isup2.hkl _cod_data_source_block I _shelx_title ' culme' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.41 _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 0 664.46 550.85 17.15 o 4 0 0 2783.05 2629.76 95.01 o 6 0 0 1833.23 1933.01 79.41 o 8 0 0 7275.00 7654.69 307.08 o 10 0 0 5080.22 5301.16 217.43 o 1 1 0 2943.45 3291.80 106.88 o 2 1 0 200.84 195.80 5.91 o 3 1 0 14247.09 14553.92 384.86 o 4 1 0 8243.30 8216.55 231.15 o 5 1 0 150.33 181.79 7.90 o 6 1 0 2061.35 1845.02 50.80 o 7 1 0 1034.17 974.70 28.63 o 8 1 0 5.95 20.17 8.47 o 9 1 0 0.77 13.56 8.67 o 10 1 0 1.06 -5.30 11.28 o 11 1 0 677.17 675.39 29.98 o 0 2 0 5616.99 5238.51 211.32 o 1 2 0 15535.44 17087.21 376.40 o 2 2 0 2423.03 2595.82 65.69 o 3 2 0 4991.03 5486.51 138.27 o 4 2 0 10932.91 11860.00 298.14 o 5 2 0 1239.55 1285.18 35.79 o 6 2 0 2005.19 2044.85 55.95 o 7 2 0 3.81 8.81 5.93 o 8 2 0 105.57 110.69 9.20 o 9 2 0 889.67 921.67 31.40 o 10 2 0 474.57 460.61 21.03 o 11 2 0 36.04 36.76 14.18 o 1 3 0 44644.49 50757.63 1214.83 o 2 3 0 7727.18 8598.66 205.92 o 3 3 0 2936.96 3367.19 85.39 o 4 3 0 21185.88 23538.48 623.23 o 5 3 0 94.76 85.04 5.54 o 6 3 0 723.15 740.26 21.30 o 7 3 0 1279.87 1299.97 37.20 o 8 3 0 322.34 254.85 13.66 o 9 3 0 9.53 16.98 9.55 o 10 3 0 72.82 70.35 12.36 o 11 3 0 807.40 851.32 34.24 o 0 4 0 54282.42 60478.20 2146.20 o 1 4 0 2826.98 2920.26 74.11 o 2 4 0 17515.47 18755.96 448.66 o 3 4 0 340.62 334.45 10.09 o 4 4 0 805.45 852.91 21.86 o 5 4 0 37.56 44.21 4.98 o 6 4 0 2412.26 2495.61 64.47 o 7 4 0 55.51 52.52 7.18 o 8 4 0 1953.38 1983.47 63.06 o 9 4 0 38.98 43.40 9.40 o 10 4 0 3617.91 3789.49 110.10 o 11 4 0 89.58 106.80 15.50 o 1 5 0 2397.55 3058.29 81.86 o 2 5 0 4081.68 4149.63 104.95 o 3 5 0 16482.64 17800.27 447.30 o 4 5 0 2616.73 2270.64 55.61 o 5 5 0 396.39 357.38 11.47 o 6 5 0 5281.24 5371.07 143.88 o 7 5 0 1348.78 1421.83 40.91 o 8 5 0 62.19 59.92 9.01 o 9 5 0 18.00 13.01 10.62 o 10 5 0 444.99 481.52 22.69 o 11 5 0 203.69 213.47 17.01 o 0 6 0 4203.32 4627.03 184.84 o 1 6 0 7895.22 8505.65 225.79 o 2 6 0 19150.07 21297.02 564.08 o 3 6 0 979.95 1005.07 26.61 o 4 6 0 25.17 15.43 4.01 o 5 6 0 494.96 481.55 14.48 o 6 6 0 3934.23 3740.53 95.82 o 7 6 0 1720.33 1887.06 60.00 o 8 6 0 725.45 679.78 27.57 o 9 6 0 14.81 27.20 10.39 o 10 6 0 86.04 73.04 12.33 o 11 6 0 34.83 45.26 13.57 o 1 7 0 262.18 264.32 8.85 o 2 7 0 3899.82 4300.69 114.80 o 3 7 0 580.53 548.69 16.17 o 4 7 0 315.57 305.68 10.78 o 5 7 0 3.71 12.80 5.29 o 6 7 0 15.96 28.61 6.60 o 7 7 0 195.45 187.34 14.80 o 8 7 0 1888.23 1886.14 60.44 o 9 7 0 467.72 484.12 22.27 o 10 7 0 180.71 164.92 14.30 o 0 8 0 1707.18 1574.57 64.40 o 1 8 0 338.64 334.24 10.90 o 2 8 0 7568.08 7729.05 205.58 o 3 8 0 0.36 8.12 4.06 o 4 8 0 110.44 137.82 7.64 o 5 8 0 239.47 228.26 11.75 o 6 8 0 14.74 20.27 8.20 o 7 8 0 67.65 76.16 8.99 o 8 8 0 1775.50 1725.01 55.89 o 9 8 0 148.65 140.34 12.98 o 10 8 0 1557.64 1519.48 51.77 o 1 9 0 6170.76 6300.06 167.88 o 2 9 0 4910.90 4894.13 130.84 o 3 9 0 4396.70 4298.00 115.25 o 4 9 0 11459.38 11588.53 308.17 o 5 9 0 633.47 536.37 20.28 o 6 9 0 2415.80 2554.74 79.78 o 7 9 0 1087.78 1129.80 41.52 o 8 9 0 203.48 198.90 14.90 o 9 9 0 28.73 37.48 12.32 o 10 9 0 517.23 522.86 39.64 o 0 10 0 705.30 715.58 31.56 o 1 10 0 2008.92 2019.72 55.02 o 2 10 0 5702.14 6014.75 160.59 o 3 10 0 1700.26 1703.28 47.37 o 4 10 0 322.44 325.55 13.17 o 5 10 0 524.15 559.51 19.96 o 6 10 0 271.25 288.20 15.74 o 7 10 0 2281.26 2290.23 78.46 o 8 10 0 1358.86 1381.26 50.56 o 9 10 0 5.20 12.57 13.17 o 1 11 0 45.54 47.35 6.13 o 2 11 0 6.49 5.21 5.93 o 3 11 0 402.47 401.54 14.90 o 4 11 0 17.68 17.86 6.35 o 5 11 0 2832.25 2896.82 89.86 o 6 11 0 184.77 199.16 14.33 o 7 11 0 199.28 255.72 17.81 o 8 11 0 255.51 256.74 19.32 o 0 12 0 2714.39 2603.28 106.68 o 1 12 0 362.76 332.66 13.60 o 2 12 0 1391.59 1348.35 43.72 o 3 12 0 5.90 7.14 7.14 o 4 12 0 231.66 200.96 12.12 o 5 12 0 1.01 -1.14 7.74 o 6 12 0 11.14 22.73 9.82 o 7 12 0 3.74 18.28 11.88 o 8 12 0 1470.26 1469.37 54.24 o 1 13 0 369.40 371.93 17.81 o 2 13 0 540.45 518.00 20.87 o 3 13 0 254.15 258.90 15.42 o 4 13 0 1638.36 1620.09 52.61 o 5 13 0 173.20 181.15 12.25 o 6 13 0 879.91 910.49 35.64 o 7 13 0 2.47 -7.99 11.77 o 0 14 0 1895.51 1945.64 117.79 o 1 14 0 299.12 334.61 20.01 o 2 14 0 1326.56 1360.62 44.93 o 3 14 0 864.04 916.47 32.79 o 4 14 0 39.37 30.99 11.19 o 5 14 0 102.90 111.28 14.74 o 6 14 0 5.48 18.83 13.74 o 1 15 0 514.53 557.04 32.28 o 2 15 0 993.40 940.77 37.06 o 3 15 0 1386.23 1376.40 55.18 o 4 15 0 58.52 77.29 13.06 o 5 15 0 2309.82 2488.35 122.39 o 0 16 0 23.94 18.88 21.46 o 1 16 0 1612.39 1610.57 72.08 o 2 16 0 52.22 65.17 17.48 o 3 16 0 219.97 270.13 30.30 o -11 0 1 458.60 403.60 35.55 o -9 0 1 774.33 808.16 41.57 o -7 0 1 5592.22 5800.18 388.41 o -5 0 1 5330.45 5702.87 228.18 o 3 0 1 5656.50 5597.51 199.40 o 7 0 1 4128.60 4297.41 273.45 o 9 0 1 936.42 899.46 41.77 o 11 0 1 533.89 491.34 36.60 o -11 1 1 305.09 303.67 22.47 o -10 1 1 171.68 206.59 23.51 o -8 1 1 569.63 581.54 26.53 o -6 1 1 5071.24 5373.75 143.66 o -5 1 1 3733.39 3826.64 103.69 o -3 1 1 6441.79 6680.58 168.44 o -2 1 1 7365.40 7438.89 173.92 o -1 1 1 13972.60 12377.78 628.95 o 1 1 1 9396.21 10343.92 450.66 o 2 1 1 6288.29 6443.23 158.62 o 4 1 1 5330.68 5283.08 159.62 o 5 1 1 3868.91 3917.65 103.69 o 7 1 1 2052.56 2040.63 56.30 o 8 1 1 790.62 792.03 43.54 o 9 1 1 573.32 547.05 20.21 o 10 1 1 124.09 121.97 12.67 o 11 1 1 305.00 312.98 20.78 o -11 2 1 249.28 270.26 25.18 o -10 2 1 158.12 147.37 14.39 o -9 2 1 1692.11 1645.99 53.71 o -8 2 1 575.34 527.00 27.39 o -7 2 1 28.19 33.32 6.48 o -6 2 1 520.65 526.04 15.85 o -5 2 1 5742.40 5634.90 150.66 o -4 2 1 3416.60 3815.37 96.70 o -3 2 1 7319.74 7531.65 406.22 o -2 2 1 380.25 348.48 10.60 o -1 2 1 10024.55 10903.51 274.41 o 0 2 1 134.64 127.41 4.47 o 1 2 1 10900.32 11986.25 262.83 o 2 2 1 284.88 289.61 8.20 o 3 2 1 9309.18 9342.27 248.89 o 5 2 1 6386.87 6329.00 159.02 o 6 2 1 434.37 442.76 15.66 o 7 2 1 18.16 10.54 6.24 o 8 2 1 424.19 408.38 17.07 o 9 2 1 1854.66 1908.35 54.19 o 10 2 1 224.98 239.34 14.88 o 11 2 1 378.72 405.76 26.19 o -11 3 1 362.79 401.06 25.15 o -10 3 1 2.93 7.25 11.35 o -9 3 1 986.52 967.17 32.83 o -8 3 1 400.15 414.86 18.62 o -7 3 1 1355.76 1392.86 53.68 o -6 3 1 952.30 984.48 27.09 o -5 3 1 764.03 730.48 21.37 o -3 3 1 6452.98 6646.46 200.33 o -2 3 1 4465.93 4561.33 121.01 o -1 3 1 24908.20 27778.56 755.15 o 0 3 1 581.11 502.82 14.69 o 1 3 1 26829.61 29155.06 654.07 o 2 3 1 3437.30 3569.35 106.49 o 4 3 1 382.29 347.31 11.14 o 7 3 1 1874.64 1898.43 76.70 o 8 3 1 456.51 502.52 19.16 o 9 3 1 1045.58 1033.48 33.09 o 10 3 1 3.12 17.53 11.48 o 11 3 1 369.60 415.64 32.87 o -10 4 1 48.74 44.65 12.12 o -9 4 1 920.85 909.07 72.16 o -8 4 1 103.73 91.87 12.34 o -7 4 1 5670.48 6095.24 173.21 o -6 4 1 81.09 91.37 6.73 o -5 4 1 1222.71 1196.11 33.24 o -2 4 1 826.10 970.44 62.72 o -1 4 1 11619.23 13326.27 641.99 o 0 4 1 3776.45 4110.82 103.63 o 1 4 1 16308.33 17801.06 485.37 o 2 4 1 630.71 738.49 18.33 o 3 4 1 8320.62 8671.53 208.17 o 4 4 1 1705.51 1501.68 61.63 o 5 4 1 1179.96 1172.72 31.45 o 6 4 1 115.70 125.19 7.37 o 8 4 1 149.62 157.55 10.61 o 9 4 1 629.70 636.83 32.35 o 10 4 1 62.76 71.07 11.85 o 11 4 1 775.60 793.52 32.01 o -11 5 1 746.54 822.70 32.35 o -10 5 1 348.41 341.90 22.04 o -9 5 1 170.99 178.13 14.71 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9.48 o 7 6 1 197.97 210.43 13.84 o 8 6 1 876.64 859.16 30.81 o 9 6 1 1043.94 1041.09 33.82 o 10 6 1 239.32 230.94 17.28 o 11 6 1 396.01 388.97 22.77 o -10 7 1 80.93 66.03 13.00 o -9 7 1 574.05 605.29 28.69 o -8 7 1 390.32 412.94 22.80 o -7 7 1 1090.47 1070.67 37.98 o -6 7 1 267.29 280.40 13.76 o -5 7 1 440.15 402.96 14.62 o -4 7 1 288.72 259.88 25.75 o -3 7 1 5580.68 5784.08 231.46 o -2 7 1 797.75 707.63 22.60 o -1 7 1 6888.65 7169.90 200.51 o 0 7 1 43.07 49.13 3.61 o 1 7 1 7674.13 7928.09 200.63 o 2 7 1 952.16 888.40 21.66 o 4 7 1 185.33 185.41 7.92 o 6 7 1 374.35 408.93 14.89 o 7 7 1 1219.09 1195.09 41.38 o 8 7 1 564.39 584.58 21.43 o 9 7 1 722.27 743.03 29.26 o 10 7 1 100.83 110.05 13.35 o -10 8 1 535.14 587.23 25.94 o -9 8 1 285.07 304.04 18.19 o -8 8 1 328.35 350.52 23.50 o -7 8 1 2361.01 2356.05 73.88 o -4 8 1 3733.90 3807.23 108.67 o -2 8 1 2671.04 2737.25 66.49 o 0 8 1 1554.71 1593.01 46.04 o 1 8 1 2231.04 2363.42 78.14 o 2 8 1 2253.86 2181.07 66.24 o 5 8 1 504.93 463.87 15.94 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1 108.62 116.39 8.05 o 4 10 1 27.00 23.41 6.16 o 5 10 1 922.58 953.26 60.48 o 6 10 1 382.24 408.99 20.10 o 7 10 1 272.23 286.43 18.64 o 8 10 1 362.92 388.69 21.35 o 9 10 1 1341.02 1358.16 49.51 o -8 11 1 166.88 161.69 15.83 o -7 11 1 36.29 42.23 10.83 o -6 11 1 1009.26 982.71 34.27 o -5 11 1 996.37 990.57 34.09 o -4 11 1 22.24 21.62 6.40 o -3 11 1 147.19 157.22 13.03 o -2 11 1 3009.11 2882.96 119.36 o -1 11 1 3689.38 3565.90 120.86 o 0 11 1 112.45 134.35 10.62 o 1 11 1 3779.39 3726.82 120.31 o 2 11 1 2356.10 2318.29 76.54 o 3 11 1 221.77 228.37 11.01 o 4 11 1 25.61 30.79 6.65 o 5 11 1 1211.34 1193.68 36.71 o 7 11 1 56.47 68.35 11.45 o 8 11 1 258.76 201.66 41.81 o -8 12 1 74.87 78.85 13.92 o -6 12 1 580.92 574.94 22.49 o -5 12 1 897.26 890.19 31.37 o -2 12 1 2702.51 2723.95 87.14 o -1 12 1 297.64 313.13 15.17 o 0 12 1 585.16 595.41 24.07 o 1 12 1 357.72 362.77 13.71 o 2 12 1 2845.69 2884.56 76.55 o 3 12 1 1622.45 1635.00 45.89 o 4 12 1 858.95 792.48 24.93 o 5 12 1 1079.34 1087.13 34.18 o 6 12 1 377.21 403.90 33.32 o 7 12 1 465.26 451.44 23.65 o 8 12 1 109.76 136.31 14.89 o -7 13 1 17.98 19.45 13.97 o -6 13 1 215.76 221.00 15.77 o -5 13 1 749.28 767.40 25.61 o -4 13 1 248.06 247.66 19.17 o -2 13 1 840.68 844.80 30.17 o -1 13 1 1246.47 1161.45 60.95 o 0 13 1 1224.98 1215.30 43.19 o 1 13 1 904.96 859.37 33.97 o 2 13 1 818.19 851.11 25.73 o 3 13 1 1294.41 1234.23 37.98 o 4 13 1 281.97 288.28 14.71 o 5 13 1 714.82 687.19 25.46 o 6 13 1 303.26 309.02 21.03 o 7 13 1 20.67 44.09 13.48 o -6 14 1 190.86 189.16 18.67 o -5 14 1 478.10 477.93 27.85 o -4 14 1 362.77 382.85 20.87 o -3 14 1 106.99 104.99 12.42 o -2 14 1 447.67 426.75 22.04 o -1 14 1 2648.93 2719.43 88.77 o 0 14 1 510.92 501.07 25.21 o 1 14 1 1986.00 2052.77 216.49 o 2 14 1 512.43 508.14 21.73 o 3 14 1 168.82 172.56 19.70 o 4 14 1 307.80 329.90 22.71 o 5 14 1 528.61 543.17 24.29 o 6 14 1 175.25 165.61 14.55 o -5 15 1 886.14 815.09 54.53 o -4 15 1 990.35 1033.73 42.11 o -3 15 1 41.87 52.89 12.08 o -2 15 1 682.47 720.73 30.86 o -1 15 1 908.40 925.83 48.14 o 0 15 1 17.88 31.44 13.47 o 1 15 1 1086.18 1112.53 48.89 o 2 15 1 504.21 532.90 42.03 o 3 15 1 37.19 54.22 12.27 o 4 15 1 1107.96 1178.52 43.21 o 5 15 1 676.91 686.06 44.76 o -3 16 1 424.60 447.76 49.23 o -2 16 1 254.43 276.29 21.86 o -1 16 1 33.57 35.59 15.81 o 0 16 1 43.53 54.40 15.75 o 1 16 1 45.04 65.50 16.74 o -6 0 2 2808.45 2797.19 109.68 o -2 0 2 15321.19 16728.07 584.85 o 2 0 2 18005.31 19637.46 640.75 o 4 0 2 3633.42 3646.89 168.60 o 6 0 2 2710.91 2613.31 97.72 o 8 0 2 1149.45 1097.41 43.86 o 10 0 2 1528.59 1540.17 68.98 o -11 1 2 67.88 46.67 14.41 o -10 1 2 1437.31 1446.21 49.49 o -9 1 2 1157.51 1194.62 37.32 o -8 1 2 1244.19 1264.45 53.24 o -7 1 2 50.41 35.31 6.41 o -6 1 2 2546.25 2570.23 67.57 o -5 1 2 3185.62 3410.09 101.26 o -4 1 2 1828.19 1818.84 54.85 o -3 1 2 1819.79 1802.44 50.54 o -2 1 2 1045.98 1031.66 26.88 o -1 1 2 11981.73 13419.56 355.72 o 1 1 2 13764.27 14873.92 324.77 o 2 1 2 859.98 857.26 21.90 o 3 1 2 1340.94 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