#------------------------------------------------------------------------------ #$Date: 2018-08-15 05:14:37 +0300 (Wed, 15 Aug 2018) $ #$Revision: 209715 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242590.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_2242590 _cell_angle_alpha 90.000 _cell_angle_beta 117.006 _cell_angle_gamma 90.000 _cell_length_a 17.5394 _cell_length_b 13.5094 _cell_length_c 13.7913 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7789 _cod_data_source_file hb7760Isup2.hkl _cod_data_source_block I _shelx_title ' sh3735 final cycles' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.86 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 27586.97 28208.98 341.31 o 4 0 0 18824.47 18467.46 232.52 o 6 0 0 40437.97 42094.30 463.41 o 8 0 0 24014.24 25025.86 322.92 o 10 0 0 2647.07 2349.49 67.05 o 12 0 0 1863.87 1838.36 65.25 o 14 0 0 4285.10 4109.43 105.35 o 16 0 0 5364.01 5107.44 175.33 o 18 0 0 1922.58 2216.42 167.42 o 20 0 0 486.61 462.99 106.26 o 1 1 0 17013.07 16928.39 145.46 o 3 1 0 1002.92 1143.87 16.67 o 5 1 0 662.36 658.70 17.00 o 7 1 0 13627.72 14141.51 126.91 o 9 1 0 4353.29 4571.77 67.06 o 11 1 0 1830.94 1769.39 47.29 o 13 1 0 1029.78 1113.94 40.18 o 15 1 0 1714.09 1506.73 48.83 o 17 1 0 981.47 1062.89 66.55 o 19 1 0 44.31 1.58 46.95 o 0 2 0 50152.06 46444.16 580.47 o 2 2 0 4288.59 4358.06 44.45 o 4 2 0 24685.87 26308.89 217.49 o 6 2 0 12738.79 13238.81 118.11 o 8 2 0 2611.67 2795.02 46.65 o 10 2 0 1355.42 1356.40 41.28 o 12 2 0 1793.95 1873.69 47.27 o 14 2 0 4.24 -13.37 18.91 o 16 2 0 835.78 797.78 57.22 o 18 2 0 35.17 65.59 37.04 o 1 3 0 11752.23 11854.90 101.83 o 3 3 0 7094.01 7242.99 67.07 o 5 3 0 32.64 33.92 10.47 o 7 3 0 12926.41 13702.20 154.22 o 9 3 0 3060.86 2914.93 67.06 o 11 3 0 2867.85 2887.99 71.10 o 13 3 0 698.60 745.49 34.43 o 15 3 0 3989.41 3932.12 93.19 o 17 3 0 901.66 811.59 69.30 o 19 3 0 17.65 27.29 39.30 o 0 4 0 158289.89 156845.61 1888.46 o 2 4 0 5601.59 5576.44 58.73 o 4 4 0 10693.68 11349.95 108.59 o 6 4 0 184.50 282.23 20.35 o 8 4 0 110.20 194.47 24.06 o 10 4 0 984.42 1109.85 46.27 o 12 4 0 686.13 846.23 47.98 o 14 4 0 1448.93 1466.45 56.97 o 16 4 0 98.45 97.33 34.18 o 18 4 0 1679.57 1564.13 131.38 o 1 5 0 400.60 399.63 15.76 o 3 5 0 673.59 715.97 20.81 o 5 5 0 2181.42 2247.20 43.10 o 7 5 0 6.50 5.74 17.85 o 9 5 0 3.15 42.43 28.99 o 11 5 0 243.08 268.50 30.47 o 13 5 0 208.54 172.56 31.45 o 15 5 0 347.75 418.69 44.00 o 17 5 0 16.80 -21.77 38.26 o 19 5 0 9.83 15.33 41.03 o 0 6 0 50.57 3.56 16.51 o 2 6 0 896.36 1102.80 25.17 o 4 6 0 120.33 49.59 19.43 o 6 6 0 2478.43 2212.55 56.08 o 8 6 0 8.45 9.29 18.84 o 10 6 0 28.45 18.48 30.08 o 12 6 0 326.47 346.07 35.93 o 14 6 0 127.64 192.86 37.99 o 16 6 0 594.58 607.05 61.44 o 18 6 0 100.77 59.37 45.33 o 1 7 0 463.29 376.18 33.76 o 3 7 0 1359.54 1573.72 41.61 o 5 7 0 428.85 451.96 31.45 o 7 7 0 1974.75 2255.71 60.99 o 9 7 0 59.72 -13.33 21.99 o 11 7 0 419.96 384.27 36.83 o 13 7 0 214.15 230.89 33.88 o 15 7 0 1916.43 1791.27 94.28 o 17 7 0 129.23 80.94 46.07 o 0 8 0 7573.08 8745.89 190.44 o 2 8 0 1518.63 1351.52 47.09 o 4 8 0 3.44 -14.92 23.96 o 6 8 0 1287.68 1382.97 50.52 o 8 8 0 2361.64 2507.71 70.75 o 10 8 0 1873.20 1908.38 65.07 o 12 8 0 566.71 631.01 45.47 o 14 8 0 130.36 186.36 45.09 o 16 8 0 1544.73 1558.86 145.59 o 1 9 0 7201.18 7066.76 118.33 o 3 9 0 2639.00 2504.26 64.98 o 5 9 0 6352.73 6407.55 101.62 o 7 9 0 5359.62 5553.37 95.14 o 9 9 0 4473.66 4285.99 95.68 o 11 9 0 4659.33 4721.31 106.72 o 13 9 0 341.86 405.21 53.18 o 15 9 0 4836.80 4704.70 170.22 o 17 9 0 912.14 720.56 82.54 o 0 10 0 5608.95 6026.43 156.83 o 2 10 0 515.72 481.58 39.96 o 4 10 0 1656.56 1517.40 59.40 o 6 10 0 3093.01 3139.07 79.68 o 8 10 0 1183.76 1265.60 50.20 o 10 10 0 1.50 109.00 62.21 o 12 10 0 372.52 352.86 52.77 o 14 10 0 37.82 54.93 88.97 o 16 10 0 454.66 450.10 71.63 o 1 11 0 2296.56 2409.32 70.25 o 3 11 0 1167.81 1372.38 56.81 o 5 11 0 4921.71 4670.97 101.52 o 7 11 0 968.64 764.29 66.96 o 9 11 0 2387.31 2801.78 179.58 o 11 11 0 1458.53 1402.84 79.20 o 13 11 0 153.23 116.09 62.70 o 15 11 0 51.79 -20.42 49.09 o 0 12 0 4431.35 4361.42 139.31 o 2 12 0 1845.48 1871.47 67.24 o 4 12 0 1208.95 1350.84 59.75 o 6 12 0 2015.61 2039.82 74.25 o 8 12 0 4133.94 4519.74 177.65 o 10 12 0 1890.77 1942.95 122.94 o 12 12 0 912.93 926.44 75.05 o 14 12 0 122.88 151.64 61.60 o 1 13 0 6.36 -6.40 30.31 o 3 13 0 21.50 -25.01 30.18 o 5 13 0 1.18 -23.94 30.05 o 7 13 0 619.45 628.53 61.92 o 9 13 0 814.56 785.64 68.03 o 11 13 0 222.78 209.38 52.24 o 13 13 0 99.79 66.25 58.22 o 0 14 0 151.72 136.20 50.09 o 2 14 0 165.63 112.54 35.00 o 4 14 0 428.16 564.09 48.23 o 6 14 0 55.62 -16.33 42.28 o 8 14 0 14.91 -27.40 40.53 o 10 14 0 754.95 785.84 115.88 o 1 15 0 56.25 122.88 43.42 o 3 15 0 8.05 -56.69 56.69 o 5 15 0 673.22 645.59 65.33 o 7 15 0 148.11 180.11 61.38 o 9 15 0 704.34 600.61 78.16 o 0 16 0 40.94 139.54 100.57 o 2 16 0 473.85 585.73 84.17 o 4 16 0 0.36 -35.33 63.60 o 6 16 0 3.25 118.56 95.68 o 1 17 0 839.13 858.38 98.03 o 3 17 0 99.00 135.06 77.31 o -19 1 1 2220.20 2112.41 113.40 o -17 1 1 2002.27 1931.29 70.32 o -15 1 1 11398.23 11068.46 144.25 o -13 1 1 6.82 2.15 17.81 o -11 1 1 11068.00 11144.23 134.23 o -9 1 1 2979.62 3025.46 44.16 o -7 1 1 3530.95 3643.18 40.44 o -5 1 1 22888.80 23211.00 174.17 o -3 1 1 28543.70 29085.18 222.84 o -1 1 1 26734.84 24519.69 294.38 o 1 1 1 27069.46 28136.23 240.88 o 3 1 1 40606.08 42951.67 369.64 o 5 1 1 5285.42 5140.46 57.55 o 7 1 1 7713.15 8103.16 92.12 o 9 1 1 2473.89 2162.94 50.15 o 11 1 1 401.32 337.91 24.80 o 13 1 1 3350.71 3243.48 69.42 o 15 1 1 615.76 683.18 40.08 o 17 1 1 1620.91 1730.45 95.40 o 19 1 1 47.03 43.29 96.08 o -20 2 1 78.98 32.31 124.18 o -18 2 1 1785.86 1794.84 88.83 o -16 2 1 2143.48 2205.89 77.80 o -14 2 1 607.62 594.89 32.38 o -12 2 1 788.64 910.29 34.72 o -10 2 1 6315.35 6422.36 94.39 o -8 2 1 19768.52 20559.42 202.60 o -6 2 1 39589.45 40751.23 316.50 o -4 2 1 48013.89 48514.42 371.52 o -2 2 1 4302.09 4117.60 38.40 o 0 2 1 41419.32 40249.91 342.99 o 2 2 1 2050.93 2065.50 27.45 o 4 2 1 3665.82 4221.33 48.51 o 6 2 1 7619.23 7700.68 82.04 o 8 2 1 2943.28 2878.57 64.74 o 10 2 1 3528.46 3530.93 78.58 o 12 2 1 5110.23 5043.38 91.28 o 14 2 1 1617.44 1622.02 57.28 o 16 2 1 1884.82 1720.59 61.63 o 18 2 1 79.33 3.76 48.47 o -19 3 1 6.88 -33.81 50.51 o -17 3 1 14.64 28.84 37.78 o -15 3 1 573.21 607.61 33.91 o -13 3 1 708.89 816.46 35.67 o -11 3 1 289.77 367.97 24.59 o -9 3 1 5785.23 6109.67 110.45 o -7 3 1 5552.81 5916.58 62.15 o -5 3 1 2559.28 2590.38 30.41 o -3 3 1 10598.47 10604.03 87.70 o -1 3 1 1528.76 1190.71 18.74 o 1 3 1 3122.76 3350.43 44.31 o 3 3 1 30333.53 32057.39 280.93 o 5 3 1 154.61 188.89 14.53 o 7 3 1 466.82 622.58 46.15 o 9 3 1 38.85 14.42 21.36 o 11 3 1 241.03 300.19 32.13 o 13 3 1 830.04 786.44 61.44 o 15 3 1 204.03 198.82 31.79 o 17 3 1 50.71 -13.14 33.94 o 19 3 1 65.75 8.33 50.86 o -20 4 1 28.67 65.69 44.15 o -18 4 1 256.71 296.16 49.52 o -16 4 1 1066.47 941.80 59.81 o -14 4 1 13.56 12.49 19.11 o -12 4 1 3000.25 3013.77 63.15 o -10 4 1 5547.19 5455.17 91.00 o -8 4 1 2436.50 2449.03 44.80 o -6 4 1 49.32 39.42 11.85 o -4 4 1 3691.58 3753.17 44.47 o -2 4 1 1756.90 1739.56 26.53 o 0 4 1 5311.47 4970.00 54.63 o 2 4 1 1413.09 1491.00 25.91 o 4 4 1 3268.90 3081.57 41.76 o 6 4 1 3388.28 3436.62 69.61 o 8 4 1 31.35 21.16 22.21 o 10 4 1 919.07 1031.09 47.23 o 12 4 1 380.68 397.38 37.29 o 14 4 1 419.36 467.49 42.76 o 16 4 1 739.22 777.34 58.69 o 18 4 1 389.02 356.10 54.36 o -19 5 1 173.39 153.45 48.29 o -17 5 1 1067.90 1067.85 73.12 o -15 5 1 1399.87 1300.41 62.48 o -13 5 1 3380.61 3525.55 132.78 o -11 5 1 339.90 291.65 37.76 o -9 5 1 35.82 51.14 19.99 o -7 5 1 3282.23 3855.91 65.55 o -5 5 1 51.22 113.97 13.25 o 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3584.63 3578.10 109.19 o -7 7 1 1574.43 1622.87 50.49 o -5 7 1 7.64 20.52 26.34 o -3 7 1 1901.21 1567.78 42.64 o -1 7 1 3470.29 3131.52 57.86 o 1 7 1 7720.28 7228.10 93.11 o 3 7 1 256.65 321.12 26.24 o 5 7 1 4030.34 3902.81 79.79 o 7 7 1 1345.03 1187.79 47.49 o 9 7 1 3703.57 3578.12 83.55 o 11 7 1 2266.78 2275.95 72.41 o 13 7 1 287.86 247.34 37.29 o 15 7 1 2175.59 1934.69 92.38 o 17 7 1 621.76 577.71 90.94 o -18 8 1 166.87 128.43 49.66 o -16 8 1 1182.99 1160.89 78.34 o -14 8 1 53.57 21.54 38.00 o -12 8 1 2167.15 2158.93 69.16 o -10 8 1 2564.87 2677.18 126.47 o -8 8 1 3032.29 3065.93 64.40 o -6 8 1 16.56 -7.96 19.93 o -4 8 1 1506.00 1403.93 48.73 o -2 8 1 2012.65 1854.42 52.48 o 0 8 1 5424.94 5226.72 92.78 o 2 8 1 79.82 87.53 20.11 o 4 8 1 2707.20 2597.59 64.58 o 6 8 1 4753.63 4702.70 109.47 o 8 8 1 604.66 677.82 53.44 o 10 8 1 1366.13 1373.04 57.61 o 12 8 1 385.81 359.83 39.90 o 14 8 1 1274.02 1202.62 79.91 o 16 8 1 795.82 728.41 80.52 o -17 9 1 9.20 19.37 44.42 o -15 9 1 133.12 70.14 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157.17 o -11 11 1 1223.92 1423.52 89.50 o -9 11 1 2020.77 2275.52 75.34 o -7 11 1 2207.23 2340.53 80.00 o -5 11 1 140.56 108.50 29.45 o -3 11 1 4079.62 3940.63 89.27 o -1 11 1 1405.57 1367.94 55.25 o 1 11 1 9371.87 9413.69 155.39 o 3 11 1 1119.02 1251.63 56.17 o 5 11 1 3685.88 3921.07 93.77 o 7 11 1 1492.71 1541.57 56.81 o 9 11 1 4223.98 4383.80 105.79 o 11 11 1 1318.14 1246.85 79.50 o 13 11 1 4.24 -24.31 39.61 o -14 12 1 0.13 49.42 53.25 o -12 12 1 353.66 205.96 54.38 o -10 12 1 2.60 77.07 40.23 o -8 12 1 1179.26 1221.11 74.06 o -6 12 1 2.00 -6.78 26.79 o -4 12 1 339.85 317.65 37.67 o -2 12 1 0.78 -26.39 26.39 o 0 12 1 452.74 381.98 38.85 o 2 12 1 1106.08 1060.69 54.29 o 4 12 1 56.92 24.28 28.99 o 6 12 1 0.28 -23.40 28.79 o 8 12 1 449.80 388.64 36.95 o 10 12 1 19.17 -41.01 41.01 o 12 12 1 607.04 549.30 64.98 o -13 13 1 944.36 765.43 88.97 o -11 13 1 1652.21 1505.11 89.43 o -9 13 1 383.18 537.68 60.75 o -7 13 1 1182.74 1443.15 81.59 o -5 13 1 733.97 846.64 60.33 o -3 13 1 727.37 869.50 52.48 o -1 13 1 162.30 197.48 35.68 o 1 13 1 3480.56 3665.29 93.97 o 3 13 1 1012.08 1031.76 56.23 o 5 13 1 2861.45 2907.52 104.95 o 7 13 1 285.50 318.35 42.06 o 9 13 1 1074.60 983.47 119.80 o 11 13 1 335.53 253.31 93.46 o -12 14 1 478.19 442.39 75.31 o -10 14 1 817.84 824.87 142.75 o -8 14 1 1078.19 1008.40 75.42 o -6 14 1 890.13 899.31 70.04 o -4 14 1 3.59 27.51 42.65 o -2 14 1 141.91 125.32 33.64 o 0 14 1 893.60 852.85 53.11 o 2 14 1 48.44 51.28 32.80 o 4 14 1 339.13 445.86 45.33 o 6 14 1 69.43 84.03 44.28 o 8 14 1 877.78 901.64 86.42 o 10 14 1 1097.97 919.00 101.41 o -9 15 1 28.87 -44.91 48.09 o -7 15 1 9.84 -15.94 42.50 o -5 15 1 378.89 403.19 55.95 o -3 15 1 134.07 100.91 46.32 o -1 15 1 13.10 -8.52 42.28 o 1 15 1 25.33 59.56 45.77 o 3 15 1 27.12 97.92 43.63 o 5 15 1 9.58 -61.41 64.74 o 7 15 1 146.75 304.93 76.94 o 9 15 1 80.73 109.93 71.45 o -8 16 1 174.98 64.17 66.47 o -6 16 1 248.07 294.97 57.72 o -4 16 1 567.70 605.60 65.15 o -2 16 1 206.78 289.06 55.61 o 0 16 1 93.40 264.42 75.29 o 2 16 1 366.07 508.99 121.36 o 4 16 1 330.91 418.46 80.49 o 6 16 1 203.28 198.89 75.91 o -3 17 1 2.91 -24.48 138.96 o -1 17 1 535.07 613.45 92.27 o 1 17 1 130.10 98.26 72.10 o 3 17 1 121.29 65.28 72.92 o -20 0 2 527.77 384.00 96.08 o -18 0 2 1801.31 1922.50 204.12 o -16 0 2 5437.82 5138.70 154.99 o -14 0 2 78.14 76.73 27.33 o -12 0 2 6471.30 6676.78 128.73 o -10 0 2 7221.55 7261.53 113.19 o -8 0 2 18081.89 18295.22 211.71 o -6 0 2 694.51 690.40 20.28 o -4 0 2 43493.70 44403.54 866.54 o -2 0 2 53706.99 53310.08 908.86 o 0 0 2 12602.59 11727.52 128.09 o 2 0 2 244.25 270.71 16.84 o 4 0 2 523.72 417.43 30.34 o 6 0 2 24820.20 26881.48 346.07 o 8 0 2 1291.23 1103.75 63.82 o 10 0 2 8290.42 8116.25 151.02 o 12 0 2 477.43 499.03 47.38 o 14 0 2 1897.07 1885.92 74.00 o 16 0 2 1228.31 1394.77 99.43 o 18 0 2 1376.93 1185.45 139.91 o -21 1 2 172.75 93.53 77.55 o -19 1 2 426.29 414.56 45.63 o -17 1 2 176.18 160.44 33.69 o -15 1 2 465.27 487.08 29.59 o -13 1 2 373.73 381.31 25.42 o -11 1 2 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