#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:49:50 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181890 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/90/2239073.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239073 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.5587 _cell_length_b 20.5587 _cell_length_c 18.0097 _exptl_crystal_F_000 2704.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hb7174Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KOKO516LT in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 520.29 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 4 0 93544.34 99695.52 2052.79 o 2 4 0 76286.05 90813.34 2401.99 o -2 6 0 7672.28 9913.77 1266.59 o 0 6 0 44289.26 51727.36 2214.18 o 2 6 0 10.76 179.32 1417.60 o 4 6 0 11655.99 12208.17 1881.96 o -4 8 0 106946.65 129520.85 5004.08 o -2 8 0 10769.39 12136.45 1575.22 o 0 8 0 30114.33 29601.64 3090.03 o 2 8 0 2464.08 2675.70 2818.21 o 4 8 0 579.52 695.59 744.67 o 6 8 0 141487.95 172828.48 6570.80 o 8 8 0 38638.86 52303.09 3766.74 o -8 10 0 36040.20 38649.94 3777.13 o -6 10 0 8427.24 7623.15 1753.60 o -4 10 0 41.98 50.97 420.94 o -2 10 0 8338.28 8367.81 1426.10 o 0 10 0 619.90 878.69 685.21 o 2 10 0 74513.73 70618.65 4764.35 o 4 10 0 23276.43 22844.91 1161.83 o 6 10 0 5872.87 5037.11 1451.58 o 8 10 0 1184.22 810.73 689.92 o 10 10 0 1421.46 2586.98 1035.36 o -10 12 0 41260.94 51796.26 5256.07 o -8 12 0 6273.88 7121.04 1829.10 o -6 12 0 6933.42 6380.15 1898.00 o -4 12 0 42.89 159.50 472.85 o -2 12 0 65601.59 57757.36 4773.79 o 0 12 0 48070.60 43184.94 3770.52 o 2 12 0 75628.82 70290.20 5112.62 o 4 12 0 2099.01 1932.92 470.96 o 6 12 0 146.14 1350.59 1331.72 o 8 12 0 5885.64 5745.91 1533.69 o 10 12 0 10544.38 11395.55 2142.45 o 12 12 0 25464.73 31255.19 3867.73 o -12 14 0 40047.02 45076.34 4921.02 o -10 14 0 12488.44 15200.99 2643.61 o -8 14 0 13424.44 15740.85 2976.77 o -6 14 0 2460.90 1547.85 1040.08 o -4 14 0 15622.16 15250.07 2917.31 o -2 14 0 6096.30 4140.49 1785.69 o 0 14 0 28565.16 26168.06 3026.80 o 2 14 0 59409.54 61284.38 4754.91 o 4 14 0 14516.46 13218.99 2949.40 o 6 14 0 2466.40 3833.75 1378.91 o 8 14 0 4665.64 4245.25 1397.78 o 10 14 0 52.38 62.29 596.49 o 12 14 0 3397.30 3962.11 1391.18 o 14 14 0 113.88 427.55 1065.56 o -14 16 0 21.44 290.69 1120.30 o -12 16 0 8132.94 7461.76 2266.09 o -10 16 0 9940.92 12340.31 2792.73 o -8 16 0 5094.34 5221.15 2145.28 o -6 16 0 969.41 686.15 807.90 o -4 16 0 6189.72 4965.38 1679.98 o -2 16 0 185.61 34.92 747.50 o 0 16 0 722.37 801.29 1008.93 o 2 16 0 715.19 1128.80 872.08 o 4 16 0 1476.38 880.57 1137.29 o 6 16 0 5978.67 7198.43 1325.11 o 8 16 0 17155.15 14131.66 3329.76 o 10 16 0 1128.82 640.85 816.40 o 12 16 0 24.14 130.25 764.49 o 14 16 0 1261.64 1846.09 1578.99 o 16 16 0 231.66 789.97 1499.71 o -16 18 0 6002.87 5216.43 2393.50 o -14 18 0 6319.69 8760.44 2854.08 o -12 18 0 19.61 48.13 1058.95 o -10 18 0 543.66 154.78 1108.03 o -8 18 0 2041.56 471.90 823.95 o -6 18 0 20103.26 19308.45 3503.42 o -4 18 0 21061.44 19736.00 3561.94 o -2 18 0 14140.46 16140.08 2825.77 o 0 18 0 290.50 1363.80 933.43 o 2 18 0 379.67 129.30 936.26 o 4 18 0 3688.57 4349.07 1535.58 o 6 18 0 10016.17 11973.17 2499.21 o 8 18 0 15803.21 15839.01 2637.95 o 10 18 0 1219.85 1696.03 1459.13 o 12 18 0 805.83 148.18 1262.82 o 14 18 0 842.71 1045.74 884.35 o 16 18 0 135.40 340.72 1031.58 o -14 20 0 3071.15 1780.97 1545.02 o -12 20 0 3720.66 3314.66 1430.82 o -10 20 0 0.12 88.72 903.23 o -8 20 0 1518.11 1682.81 1159.94 o -6 20 0 9900.43 7919.50 2460.51 o -4 20 0 27977.87 27781.03 4404.76 o -2 20 0 6043.83 6546.26 1983.89 o 0 20 0 2244.86 2072.61 1210.91 o 2 20 0 179.13 523.81 1327.00 o 4 20 0 174.33 773.92 1360.97 o 6 20 0 2865.94 2834.26 1281.69 o 8 20 0 7515.21 7286.21 3097.58 o 10 20 0 2111.49 1406.28 1858.36 o 12 20 0 931.96 903.23 1505.38 o 14 20 0 2996.80 4142.38 1986.72 o -10 22 0 30.36 3.78 1126.91 o -8 22 0 689.01 16.04 981.56 o -6 22 0 805.33 17.93 1017.43 o -4 22 0 769.84 1145.78 1166.55 o -2 22 0 32.03 117.98 1230.73 o 0 22 0 2215.10 268.99 849.43 o 2 22 0 3460.81 4500.08 1834.77 o 4 22 0 2236.26 3414.70 2250.04 o 6 22 0 11.04 79.28 1137.29 o 8 22 0 525.22 872.08 947.58 o 10 22 0 396.40 1592.21 2280.24 o -4 24 0 116.30 0.00 1068.39 o -2 24 0 44.18 37.75 1075.00 o 0 24 0 341.00 146.29 898.51 o 2 24 0 1456.20 2777.63 1854.59 o 4 24 0 9533.32 12311.99 3708.23 o -2 3 1 11818.72 10186.54 178.38 o 0 3 1 1052.16 4212.22 2548.29 o 2 3 1 50213.31 60238.63 1802.68 o -3 4 1 1682.96 2288.74 452.08 o 1 4 1 375.29 205.75 137.80 o 3 4 1 184563.44 238706.39 9566.45 o -4 5 1 131948.89 165329.92 2963.56 o -2 5 1 12012.86 14596.01 1290.19 o 0 5 1 478.32 621.97 441.70 o 2 5 1 6621.83 9041.69 2621.90 o 4 5 1 63349.34 72267.48 1906.49 o -3 6 1 7987.18 11037.85 1066.50 o -1 6 1 3942.37 4777.56 730.51 o 1 6 1 5014.11 4493.48 553.07 o 3 6 1 2906.27 6228.20 1197.69 o 5 6 1 40793.75 55155.28 2828.60 o -6 7 1 44552.85 58357.62 2459.57 o -4 7 1 50476.28 62124.36 4141.44 o -2 7 1 15653.51 18325.00 1827.21 o 0 7 1 932.71 2474.67 998.55 o 2 7 1 1919.63 1025.92 498.33 o 4 7 1 2250.20 2074.49 433.21 o -5 8 1 76931.98 105890.70 3746.92 o -3 8 1 40444.84 52469.20 3057.94 o -1 8 1 17774.37 18535.47 2071.66 o 1 8 1 2280.82 2866.35 523.81 o 3 8 1 1891.55 2284.96 593.66 o 5 8 1 5591.67 7401.35 1204.30 o 7 8 1 123.93 285.03 508.71 o -8 9 1 4857.60 5364.61 1235.45 o -6 9 1 44440.34 56635.17 2924.87 o -4 9 1 8010.18 9301.24 1384.57 o -2 9 1 11857.74 13950.45 1223.18 o 0 9 1 13314.75 13036.84 1748.88 o 2 9 1 6806.52 6535.88 521.93 o 4 9 1 25191.30 26475.74 1682.81 o 6 9 1 23962.37 25412.07 1845.15 o 8 9 1 1747.11 1793.24 1398.73 o -9 10 1 1224.56 1240.17 655.95 o -7 10 1 4157.74 4601.07 1026.86 o -5 10 1 11.05 7.55 461.52 o -3 10 1 6235.87 5855.39 1209.02 o -1 10 1 1577.51 997.61 465.30 o 1 10 1 15322.84 14763.07 1537.47 o 3 10 1 21896.39 20465.56 1510.09 o 5 10 1 779.12 806.96 423.77 o 7 10 1 342.66 201.98 399.23 o 9 10 1 416.18 1084.44 548.35 o -10 11 1 30882.95 37473.01 2984.33 o -8 11 1 1534.90 739.95 568.17 o -6 11 1 1513.13 1751.71 781.47 o -4 11 1 4522.16 3536.45 832.44 o -2 11 1 5319.72 4660.53 805.07 o 0 11 1 143.37 1228.84 621.97 o 2 11 1 38046.10 35060.63 2063.17 o 4 11 1 12335.02 11330.43 1444.03 o 6 11 1 153.33 19.82 1277.92 o 8 11 1 2095.54 2308.56 866.42 o 10 11 1 1347.40 1273.20 458.69 o -11 12 1 3109.65 5477.87 1223.18 o -9 12 1 3228.08 4349.07 1152.39 o -7 12 1 4227.21 5061.65 1114.64 o -5 12 1 46.58 172.72 590.82 o -3 12 1 11899.75 12065.66 1511.04 o -1 12 1 37722.93 34982.29 2516.20 o 1 12 1 45520.91 43261.39 2663.43 o 3 12 1 6880.08 6632.15 1548.79 o 5 12 1 9282.26 9054.91 938.15 o 7 12 1 178.77 439.82 752.22 o 9 12 1 512.27 60.40 1076.89 o 11 12 1 8973.75 10203.52 1678.09 o -12 13 1 21667.59 25843.39 2533.18 o -10 13 1 19160.84 24290.82 2489.77 o -8 13 1 4056.46 4085.75 1108.03 o -6 13 1 260.54 6.61 531.36 o -4 13 1 279.73 6.61 537.97 o -2 13 1 1194.07 1115.58 488.89 o 0 13 1 26040.02 23084.63 2069.77 o 2 13 1 38605.13 37852.42 2774.80 o 4 13 1 3355.28 2550.17 824.89 o 6 13 1 1539.44 1396.84 506.83 o 8 13 1 1737.82 1117.47 620.08 o 10 13 1 113.31 244.45 565.34 o 12 13 1 529.35 604.04 486.06 o -13 14 1 4634.57 4838.91 1184.48 o -11 14 1 7110.99 7984.63 1568.61 o -9 14 1 4585.25 5067.31 1264.70 o -7 14 1 4863.99 5596.79 1586.54 o -5 14 1 3222.82 2616.24 977.79 o -3 14 1 10574.63 9482.45 1157.11 o -1 14 1 1543.24 534.20 653.12 o 1 14 1 24158.71 23604.67 2282.13 o 3 14 1 3492.33 3436.41 889.07 o 5 14 1 29.04 14.16 587.99 o 7 14 1 3195.84 3051.34 656.89 o 9 14 1 16.06 674.82 818.28 o 11 14 1 1099.80 1639.40 1024.98 o 13 14 1 1149.83 828.66 629.52 o -14 15 1 52.73 49.08 877.74 o -12 15 1 12383.02 13865.50 2089.59 o -10 15 1 10400.60 12308.22 1914.99 o -8 15 1 667.81 1761.15 802.24 o -6 15 1 135.37 382.24 603.09 o -4 15 1 445.68 0.94 576.67 o -2 15 1 122.39 34.92 1002.33 o 0 15 1 2949.77 3322.21 922.10 o 2 15 1 8992.29 9797.69 1445.92 o 4 15 1 9525.03 9612.70 1422.32 o 6 15 1 377.35 1806.45 668.22 o 8 15 1 1794.11 567.23 864.53 o 10 15 1 3752.16 4566.15 1179.76 o 12 15 1 938.76 466.24 1137.29 o 14 15 1 330.40 85.89 701.25 o -15 16 1 1581.68 2104.69 1110.86 o -13 16 1 1257.29 200.09 641.79 o -11 16 1 1978.84 3331.65 1097.65 o -9 16 1 4984.97 5509.02 1280.75 o -7 16 1 52.19 49.08 900.39 o -5 16 1 1575.58 842.82 589.88 o -3 16 1 1901.11 996.66 640.85 o -1 16 1 113.26 209.53 649.34 o 1 16 1 127.49 153.84 571.95 o 3 16 1 108.14 646.51 956.08 o 5 16 1 1455.58 1557.29 981.56 o 7 16 1 8310.70 7268.28 1142.01 o 9 16 1 5600.53 6007.35 2275.52 o 11 16 1 1403.80 1159.00 1821.55 o 13 16 1 7.86 7.55 1198.64 o 15 16 1 310.81 851.32 909.83 o -16 17 1 3338.87 4751.14 1344.93 o -14 17 1 1446.44 1681.87 940.98 o -12 17 1 912.43 994.78 790.91 o -10 17 1 55.11 256.72 515.32 o -8 17 1 37.05 139.68 500.22 o -6 17 1 2647.23 3205.18 1012.71 o -4 17 1 11284.48 12448.85 1696.97 o -2 17 1 722.20 1149.56 735.23 o 0 17 1 2257.75 1523.31 533.25 o 2 17 1 2427.50 4677.52 1393.06 o 4 17 1 1128.01 1794.18 778.64 o 6 17 1 1209.13 1612.97 1127.85 o 8 17 1 8069.43 7427.78 1632.79 o 10 17 1 395.76 149.12 671.99 o 12 17 1 131.62 1071.22 1036.30 o 14 17 1 2169.50 2213.23 1105.20 o 16 17 1 163.83 1226.01 843.77 o -15 18 1 1073.22 138.74 940.03 o -13 18 1 169.67 585.16 1109.92 o -11 18 1 1.21 16.99 598.38 o -9 18 1 296.60 106.65 1129.74 o -7 18 1 3303.78 2643.61 928.71 o -5 18 1 5080.57 4880.44 1195.81 o -3 18 1 10537.29 11769.30 1724.34 o -1 18 1 11558.65 12680.08 1855.53 o 1 18 1 1031.83 1542.18 675.77 o 3 18 1 3345.78 4066.87 737.12 o 5 18 1 5371.51 5404.25 1516.70 o 7 18 1 3537.77 4888.93 1234.50 o 9 18 1 1724.02 2640.78 802.24 o 11 18 1 621.99 1243.94 793.74 o 13 18 1 182.92 321.84 564.40 o 15 18 1 86.07 688.04 864.53 o -14 19 1 1749.46 1600.70 596.49 o -12 19 1 71.24 212.36 801.29 o -10 19 1 95.47 431.32 1965.95 o -8 19 1 276.55 6.61 1086.32 o -6 19 1 4887.91 4950.28 1329.83 o -4 19 1 14271.96 12415.81 1914.05 o -2 19 1 3802.57 3099.47 1131.63 o 0 19 1 190.34 7.55 598.38 o 2 19 1 430.80 5.66 521.93 o 4 19 1 1860.67 2260.42 1462.90 o 6 19 1 2795.54 3619.51 1478.95 o 8 19 1 8187.82 7996.90 2047.12 o 10 19 1 3705.18 2719.11 981.56 o 12 19 1 30.94 9.44 3936.63 o 14 19 1 1137.24 1330.77 880.57 o -13 20 1 2678.28 1501.60 1556.34 o -11 20 1 1775.45 2615.30 1198.64 o -9 20 1 1120.49 1069.34 1225.06 o -7 20 1 5147.24 4854.96 1451.58 o -5 20 1 2587.02 1008.93 631.41 o -3 20 1 4472.88 6037.55 1205.24 o -1 20 1 295.46 810.73 726.73 o 1 20 1 1283.88 1849.87 698.42 o 3 20 1 486.29 861.70 910.78 o 5 20 1 1445.88 2395.39 1317.56 o 7 20 1 2422.68 2141.50 1240.17 o 9 20 1 2132.18 3436.41 1314.73 o 11 20 1 2.44 54.74 726.73 o 13 20 1 889.09 43.42 638.02 o -12 21 1 365.44 11.33 1847.03 o -10 21 1 297.59 477.57 919.27 o -8 21 1 610.54 1531.80 789.97 o -6 21 1 418.53 32.09 594.60 o -4 21 1 10958.12 10353.59 1813.06 o -2 21 1 637.55 47.19 1093.88 o 0 21 1 352.37 594.60 878.69 o 2 21 1 1101.05 2210.40 1196.75 o 4 21 1 470.39 912.66 1797.01 o 6 21 1 72.60 4.72 831.50 o 8 21 1 2052.97 1976.34 1707.35 o 10 21 1 1081.72 117.03 868.30 o 12 21 1 1.64 690.87 1075.00 o -9 22 1 303.41 319.01 805.07 o -7 22 1 569.79 947.58 785.25 o -5 22 1 2.33 34.92 1530.86 o -3 22 1 116.65 559.68 2870.12 o -1 22 1 837.30 1071.22 1031.58 o 1 22 1 2730.84 2469.95 1516.70 o 3 22 1 759.84 396.40 850.37 o 5 22 1 237.01 71.73 1156.17 o 7 22 1 6.03 1.89 1242.05 o 9 22 1 1.62 416.22 1230.73 o -8 23 1 3727.38 3695.01 1413.83 o -6 23 1 636.24 4.72 1238.28 o -4 23 1 225.65 5.66 648.40 o -2 23 1 502.59 541.75 1494.99 o 0 23 1 2.12 72.67 1036.30 o 2 23 1 1445.79 2062.22 2924.87 o 4 23 1 4780.11 6412.24 2140.56 o 6 23 1 36.76 177.44 707.86 o 8 23 1 174.54 36.81 947.58 o -3 24 1 262.58 63.24 1127.85 o -1 24 1 356.59 27.37 904.17 o 1 24 1 130.48 602.15 942.87 o 3 24 1 2067.12 1607.31 2742.71 o 2 2 2 7001.91 6252.74 144.40 o -1 3 2 817.69 865.47 841.88 o 1 3 2 59852.74 46576.99 499.28 o -2 4 2 7842.80 8610.37 814.51 o 0 4 2 908.69 981.56 175.55 o 2 4 2 152279.98 185415.12 9324.84 o 4 4 2 22672.30 32529.33 3058.89 o -3 5 2 527.94 151.95 341.66 o -1 5 2 24943.04 32869.11 2978.66 o 1 5 2 6271.49 6962.48 1091.99 o 3 5 2 120124.53 152642.30 4793.61 o 5 5 2 62237.85 77532.05 7760.00 o -4 6 2 1246.88 1704.52 655.00 o -2 6 2 609.54 789.97 383.19 o 0 6 2 58479.46 68529.05 3408.10 o 2 6 2 2957.97 2342.53 688.04 o 4 6 2 8942.82 8980.35 544.58 o 6 6 2 2949.51 5886.54 750.33 o -5 7 2 77928.88 98322.29 6709.54 o -3 7 2 1237.52 1251.49 544.58 o -1 7 2 2607.56 3597.80 700.31 o 1 7 2 1.93 132.13 266.15 o 3 7 2 34.40 115.14 951.36 o 5 7 2 239.37 365.25 465.30 o 7 7 2 54729.48 66565.93 3037.18 o -6 8 2 2446.71 4413.25 683.32 o -4 8 2 38178.41 43769.16 2359.52 o -2 8 2 6320.29 7325.85 995.72 o 0 8 2 9315.80 9969.46 942.87 o 2 8 2 32362.08 28931.53 992.89 o 4 8 2 7444.21 7707.15 1138.23 o 6 8 2 37678.39 42070.31 2469.95 o 8 8 2 29743.39 38581.04 2624.73 o -7 9 2 38835.37 45328.33 4022.52 o -5 9 2 47204.37 53799.02 3982.88 o -3 9 2 33616.11 40555.49 4189.57 o -1 9 2 438.21 9.44 335.05 o 1 9 2 15831.81 14410.08 960.80 o 3 9 2 356.27 88.72 379.41 o 5 9 2 326.55 65.12 877.74 o 7 9 2 57.75 86.83 505.88 o 9 9 2 5864.82 7793.98 1207.13 o -8 10 2 697.48 522.87 386.02 o -6 10 2 11145.43 13035.90 1390.23 o -4 10 2 8635.59 9358.81 1123.13 o -2 10 2 3841.30 3716.72 802.24 o 0 10 2 1030.76 950.42 409.61 o 2 10 2 323.07 403.01 408.67 o 4 10 2 4359.61 4712.44 727.68 o 6 10 2 9985.78 8609.43 1776.25 o 8 10 2 3234.53 3105.13 797.52 o 10 10 2 4398.43 4060.27 926.82 o -9 11 2 13407.83 16010.78 1962.18 o -7 11 2 1369.26 1189.20 511.54 o -5 11 2 498.39 302.02 579.50 o -3 11 2 3922.98 3531.73 682.37 o -1 11 2 7875.66 7630.70 1179.76 o 1 11 2 21489.46 22231.43 1758.32 o 3 11 2 37041.16 37818.44 1669.60 o 5 11 2 5502.83 6849.23 722.96 o 7 11 2 1738.84 1046.68 420.94 o 9 11 2 504.83 171.77 549.30 o 11 11 2 4433.24 4554.82 1065.56 o -10 12 2 5296.20 5399.53 1184.48 o -8 12 2 3480.87 3791.28 872.08 o -6 12 2 8247.25 9847.71 1567.67 o -4 12 2 16847.48 18587.38 2121.68 o -2 12 2 17971.22 17234.90 1478.01 o 0 12 2 15771.30 14646.03 1276.97 o 2 12 2 3767.87 3768.63 853.20 o 4 12 2 8957.77 10123.30 956.08 o 6 12 2 11820.95 9256.88 1502.54 o 8 12 2 10974.70 9564.56 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