#------------------------------------------------------------------------------ #$Date: 2018-11-08 05:52:15 +0200 (Thu, 08 Nov 2018) $ #$Revision: 211856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242715.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_2242715 _cell_angle_alpha 90.000 _cell_angle_beta 104.641 _cell_angle_gamma 90.000 _cell_length_a 11.5865 _cell_length_b 25.5914 _cell_length_c 14.4997 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8300 _cod_data_source_file sj5565IVsup5.hkl _cod_data_source_block IV _shelx_title ' f28cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 437.83 _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 38238.62 32470.31 2035.36 o 4 0 0 5210.53 4916.25 325.12 o 6 0 0 2191.89 2046.14 149.09 o 8 0 0 91.13 206.33 59.23 o 10 0 0 175.70 122.16 97.89 o 12 0 0 3001.44 2878.47 210.45 o 1 1 0 34.14 8.08 11.20 o 2 1 0 148.61 141.67 26.11 o 3 1 0 2522.67 1966.79 191.34 o 4 1 0 67.14 79.32 41.35 o 5 1 0 3627.22 3906.63 153.11 o 6 1 0 1331.45 1355.75 55.86 o 7 1 0 2011.13 2081.36 62.52 o 8 1 0 720.47 737.46 36.02 o 9 1 0 33.66 57.23 37.39 o 10 1 0 219.70 258.50 47.07 o 11 1 0 14.45 132.55 65.21 o 12 1 0 168.59 135.93 59.67 o 13 1 0 2.55 24.96 49.01 o 1 2 0 16027.49 16216.97 456.57 o 2 2 0 372.24 296.44 26.60 o 3 2 0 1327.08 1352.23 111.60 o 4 2 0 403.85 404.00 54.89 o 5 2 0 1223.27 1221.92 52.03 o 6 2 0 1094.17 1099.71 46.38 o 7 2 0 254.99 251.88 30.67 o 8 2 0 34.50 33.97 27.79 o 9 2 0 590.52 574.51 43.92 o 10 2 0 413.42 453.24 44.99 o 11 2 0 198.64 196.08 88.80 o 12 2 0 593.83 684.91 87.81 o 13 2 0 787.26 759.05 56.05 o 1 3 0 2172.64 1473.94 159.77 o 2 3 0 293.51 214.33 24.81 o 3 3 0 3929.22 3434.21 133.73 o 4 3 0 1838.28 1992.75 88.56 o 5 3 0 4167.73 4028.33 159.08 o 6 3 0 1270.83 1538.65 61.55 o 7 3 0 20893.89 23317.68 553.55 o 8 3 0 207.45 291.03 30.91 o 9 3 0 3832.32 3848.77 123.81 o 10 3 0 23.99 10.95 43.92 o 11 3 0 434.54 402.78 58.13 o 12 3 0 94.59 116.76 86.44 o 13 3 0 40.94 -38.36 44.45 o 0 4 0 288.43 208.21 27.28 o 1 4 0 123.41 140.86 16.22 o 2 4 0 554.95 594.64 31.63 o 3 4 0 287.13 325.04 37.52 o 4 4 0 5532.26 4907.95 331.32 o 5 4 0 47.80 88.24 28.71 o 6 4 0 416.18 387.61 37.06 o 7 4 0 236.80 267.72 26.41 o 8 4 0 6.23 56.41 31.38 o 9 4 0 1452.98 1363.89 59.27 o 10 4 0 129.19 139.93 51.76 o 11 4 0 447.06 601.02 82.78 o 12 4 0 80.49 375.59 93.21 o 13 4 0 634.65 695.97 53.45 o 1 5 0 3119.53 2237.54 68.75 o 2 5 0 157.29 178.76 32.33 o 3 5 0 14.41 -4.32 33.81 o 4 5 0 230.40 294.89 35.77 o 5 5 0 558.48 524.52 56.45 o 6 5 0 254.26 281.78 35.93 o 7 5 0 568.44 629.39 32.91 o 8 5 0 6491.01 7701.45 169.71 o 9 5 0 270.81 359.40 43.70 o 10 5 0 2000.68 1957.02 88.56 o 11 5 0 622.88 615.58 81.95 o 12 5 0 12.33 -88.05 88.05 o 13 5 0 81.98 92.42 42.31 o 0 6 0 13550.70 14784.87 657.85 o 1 6 0 32314.65 33517.31 930.13 o 2 6 0 4024.56 3809.70 182.64 o 3 6 0 123.37 134.66 40.23 o 4 6 0 1647.63 1875.94 107.20 o 5 6 0 19.51 29.62 43.73 o 6 6 0 2.36 52.59 34.06 o 7 6 0 158.49 157.76 26.26 o 8 6 0 519.10 549.10 48.66 o 9 6 0 602.38 617.67 50.89 o 10 6 0 1556.08 1568.00 78.21 o 11 6 0 722.18 801.62 99.26 o 12 6 0 533.97 612.33 100.63 o 13 6 0 483.79 464.47 60.78 o 1 7 0 445.05 376.17 29.92 o 2 7 0 32.92 26.18 28.56 o 3 7 0 55.19 90.21 36.82 o 4 7 0 74.75 44.74 39.44 o 5 7 0 3379.87 3325.09 120.72 o 6 7 0 2241.50 2410.07 97.06 o 7 7 0 1953.51 2217.23 72.67 o 8 7 0 2207.76 2409.24 73.13 o 9 7 0 627.03 684.61 63.86 o 10 7 0 1141.66 1168.09 78.38 o 11 7 0 934.91 869.26 87.75 o 12 7 0 27.17 53.74 62.91 o 13 7 0 5.65 -33.50 34.02 o 0 8 0 947.07 1221.70 74.21 o 1 8 0 5159.72 5744.41 211.74 o 2 8 0 5403.10 6057.49 350.03 o 3 8 0 3411.41 3298.37 114.67 o 4 8 0 78.01 99.89 48.56 o 5 8 0 62.69 8.62 39.84 o 6 8 0 38.99 1.05 41.43 o 7 8 0 172.92 247.45 37.91 o 8 8 0 71.12 79.81 32.87 o 9 8 0 1328.45 1239.02 70.05 o 10 8 0 26.66 124.01 100.95 o 11 8 0 68.26 159.17 97.24 o 12 8 0 458.81 342.46 68.19 o 13 8 0 321.46 386.15 46.51 o 1 9 0 1540.15 1234.17 131.67 o 2 9 0 5.23 25.48 88.05 o 3 9 0 85.28 64.29 28.70 o 4 9 0 6121.69 6559.60 192.83 o 5 9 0 2223.27 2301.29 103.35 o 6 9 0 1916.96 2123.43 70.12 o 7 9 0 1900.80 2152.49 62.37 o 8 9 0 13.28 30.25 33.18 o 9 9 0 904.10 980.56 47.26 o 10 9 0 517.24 466.60 75.96 o 11 9 0 161.76 236.42 93.86 o 12 9 0 54.91 102.18 59.85 o 0 10 0 453.31 483.95 53.40 o 1 10 0 1094.10 1376.03 99.80 o 2 10 0 4979.05 5702.88 190.42 o 3 10 0 629.46 588.53 59.44 o 4 10 0 701.26 922.40 87.13 o 5 10 0 1321.89 1217.09 144.82 o 6 10 0 271.69 294.04 38.72 o 7 10 0 0.51 37.67 33.61 o 8 10 0 352.18 386.28 59.26 o 9 10 0 173.22 233.97 45.19 o 10 10 0 81.18 14.09 69.95 o 11 10 0 38.77 21.51 64.07 o 12 10 0 249.07 287.47 57.09 o 1 11 0 949.38 627.72 47.08 o 2 11 0 2961.24 2425.01 96.10 o 3 11 0 14.93 93.26 54.01 o 4 11 0 11606.50 11891.95 447.00 o 5 11 0 17.70 63.73 71.79 o 6 11 0 3044.60 3082.20 124.49 o 7 11 0 1476.13 1555.23 56.86 o 8 11 0 6168.83 6585.17 199.86 o 9 11 0 429.30 497.09 65.77 o 10 11 0 2746.88 2992.79 159.44 o 11 11 0 212.99 83.15 60.79 o 12 11 0 264.67 329.96 55.91 o 0 12 0 723.49 539.60 108.86 o 1 12 0 330.64 311.06 49.47 o 2 12 0 1185.74 1219.27 74.30 o 3 12 0 18439.68 21392.96 678.12 o 4 12 0 1372.17 1293.23 83.23 o 5 12 0 855.27 875.82 56.74 o 6 12 0 62.18 56.09 47.04 o 7 12 0 51.58 121.84 43.56 o 8 12 0 10.14 14.69 38.26 o 9 12 0 41.62 -54.12 54.12 o 10 12 0 447.31 557.51 73.78 o 11 12 0 41.49 37.25 85.15 o 12 12 0 52.48 18.20 39.69 o 1 13 0 176.32 150.36 47.55 o 2 13 0 312.13 226.72 62.46 o 3 13 0 3262.69 3592.13 141.69 o 4 13 0 748.48 939.96 65.27 o 5 13 0 72.39 85.01 57.71 o 6 13 0 570.94 551.84 46.21 o 7 13 0 753.58 812.61 78.02 o 8 13 0 577.32 637.71 55.68 o 9 13 0 115.38 32.58 63.44 o 10 13 0 355.32 455.42 99.18 o 11 13 0 28.13 -4.91 57.49 o 12 13 0 31.50 18.87 30.61 o 0 14 0 483.01 507.03 112.89 o 1 14 0 8066.59 8774.20 330.53 o 2 14 0 6723.68 7488.62 288.76 o 3 14 0 5688.13 5544.63 246.29 o 4 14 0 1019.76 1084.44 58.64 o 5 14 0 459.83 285.64 54.87 o 6 14 0 87.62 123.42 41.56 o 7 14 0 1.98 65.65 55.57 o 8 14 0 19.32 121.14 47.63 o 9 14 0 947.73 919.15 65.88 o 10 14 0 2.95 152.88 89.02 o 11 14 0 442.44 432.16 56.05 o 12 14 0 21.26 45.95 39.31 o 1 15 0 222.24 197.64 49.63 o 2 15 0 199.68 -45.00 63.14 o 3 15 0 87.31 124.59 36.01 o 4 15 0 3815.55 3870.07 99.06 o 5 15 0 558.86 511.30 47.84 o 6 15 0 2434.41 2531.93 180.71 o 7 15 0 5694.40 6486.98 201.52 o 8 15 0 1790.58 1783.12 90.01 o 9 15 0 133.84 205.98 63.74 o 10 15 0 983.50 842.76 120.63 o 11 15 0 289.03 313.45 64.49 o 0 16 0 362.83 601.85 120.47 o 1 16 0 382.43 460.25 39.29 o 2 16 0 1155.52 1059.83 72.07 o 3 16 0 1025.29 1050.54 43.73 o 4 16 0 96.13 152.04 34.25 o 5 16 0 253.29 207.89 39.34 o 6 16 0 100.59 44.66 50.97 o 7 16 0 84.60 53.12 41.84 o 8 16 0 111.69 133.08 44.08 o 9 16 0 66.31 81.63 40.39 o 10 16 0 289.47 282.83 51.57 o 11 16 0 306.57 201.01 47.62 o 1 17 0 609.54 500.84 48.35 o 2 17 0 3291.73 2981.61 107.29 o 3 17 0 430.37 438.70 36.17 o 4 17 0 747.78 661.64 40.96 o 5 17 0 790.41 887.59 49.01 o 6 17 0 409.85 438.11 54.09 o 7 17 0 1340.01 1478.90 61.71 o 8 17 0 2518.94 2532.07 90.20 o 9 17 0 1.14 -0.65 38.79 o 10 17 0 131.12 218.18 81.12 o 11 17 0 7.35 36.22 38.98 o 0 18 0 13688.33 14932.34 682.28 o 1 18 0 1673.84 2035.32 73.84 o 2 18 0 5069.45 5730.61 176.24 o 3 18 0 2002.86 2069.63 69.50 o 4 18 0 1004.50 932.69 46.62 o 5 18 0 14.63 17.79 39.61 o 6 18 0 2.15 -37.75 44.99 o 7 18 0 12.76 45.42 61.09 o 8 18 0 134.87 98.22 50.18 o 9 18 0 56.43 31.34 119.10 o 10 18 0 33.62 -84.50 84.50 o 1 19 0 944.12 907.62 53.24 o 2 19 0 380.87 366.09 63.36 o 3 19 0 558.25 571.73 51.86 o 4 19 0 579.38 594.71 45.55 o 5 19 0 83.61 96.21 44.16 o 6 19 0 73.38 86.44 41.10 o 7 19 0 63.05 1.42 60.66 o 8 19 0 660.02 800.19 67.75 o 9 19 0 160.32 304.04 61.65 o 10 19 0 129.11 126.11 75.31 o 0 20 0 774.63 794.85 82.04 o 1 20 0 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8287.26 202.06 o 6 2 1 187.87 213.62 31.73 o 7 2 1 1486.06 1569.35 48.60 o 8 2 1 746.74 797.50 39.31 o 9 2 1 2231.03 2459.12 106.59 o 10 2 1 51.51 93.00 56.32 o 11 2 1 662.46 622.16 72.59 o 12 2 1 28.89 -13.06 83.21 o 13 2 1 3.46 27.50 31.34 o -13 3 1 4.34 -13.22 69.18 o -12 3 1 926.61 1153.87 122.56 o -11 3 1 574.26 561.47 49.24 o -10 3 1 1843.35 1919.65 76.94 o -9 3 1 9.42 -9.26 30.29 o -8 3 1 906.31 760.78 47.10 o -7 3 1 40.72 75.30 45.64 o -6 3 1 143.66 110.33 31.37 o -5 3 1 0.02 -27.92 40.01 o -4 3 1 628.17 514.72 73.70 o -3 3 1 5204.81 4816.49 220.06 o -2 3 1 36797.59 34930.07 2530.53 o -1 3 1 2.68 7.96 16.72 o 0 3 1 69671.80 76976.63 2400.51 o 1 3 1 923.73 996.87 44.90 o 2 3 1 44395.34 46078.38 1163.89 o 3 3 1 5562.87 5334.88 261.67 o 4 3 1 5967.11 5895.82 247.10 o 5 3 1 841.23 887.16 40.55 o 6 3 1 144.80 175.50 35.94 o 7 3 1 165.94 147.27 27.12 o 8 3 1 3.88 -10.68 30.17 o 9 3 1 88.83 139.75 42.44 o 10 3 1 29.31 12.56 55.51 o 11 3 1 49.80 4.19 98.37 o 12 3 1 310.71 259.43 57.89 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