#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:10:00 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/08/2240864.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_2240864 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.2836 _cell_length_b 56.4404 _cell_length_c 11.1695 _exptl_crystal_F_000 5184.00 _reflns_d_resolution_high 0.8374 _cod_data_source_file su5144Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03251a in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1762.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, 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 3 1 -13 1364.26 -865.97 1631.74 o 3 3 -13 1072.05 548.19 1813.24 o 1 5 -13 64.58 3376.61 1738.73 o 3 5 -13 1317.15 3658.80 2004.76 o 1 7 -13 2025.75 3785.51 1823.10 o 3 7 -13 1433.45 1352.65 1764.59 o 3 9 -13 926.41 421.67 1874.88 o 3 11 -13 1777.56 882.29 1758.09 o 4 0 -12 6302.14 4914.28 1816.63 o 8 0 -12 10146.90 10847.10 2341.90 o 2 2 -12 800.37 -1592.62 1592.62 o 4 2 -12 6561.11 7683.83 1335.00 o 6 2 -12 840.17 685.41 1237.09 o 8 2 -12 9855.37 7887.48 1468.50 o 2 4 -12 223.30 -898.62 1592.62 o 4 4 -12 7597.78 7915.28 1389.95 o 6 4 -12 254.59 -896.03 1159.15 o 8 4 -12 10071.40 11009.69 1625.27 o 2 6 -12 633.22 2831.78 1595.92 o 4 6 -12 3902.13 5904.38 1362.15 o 6 6 -12 379.72 2124.65 1881.38 o 8 6 -12 821.33 -1218.95 1218.95 o 4 8 -12 11636.97 10714.57 1517.95 o 6 8 -12 1411.61 1120.14 1238.74 o 8 8 -12 9187.74 9299.73 1522.16 o 4 10 -12 2109.35 275.73 1638.07 o 6 10 -12 71.98 -1179.19 1179.19 o 8 10 -12 1219.48 2195.76 1282.24 o 4 12 -12 4234.54 7710.34 1897.44 o 6 12 -12 470.95 1285.06 1209.87 o 8 12 -12 870.59 -301.49 1244.94 o 6 14 -12 1141.16 1829.46 1806.77 o 8 14 -12 843.94 -888.92 1676.99 o 6 16 -12 45.63 -1171.11 1479.16 o 8 16 -12 1464.41 1826.56 1263.53 o 6 18 -12 1917.43 -1018.54 1592.62 o 6 20 -12 197.43 -1368.94 1505.02 o 1 1 -11 575.46 -132.98 1381.84 o 3 1 -11 164.60 115.59 1061.37 o 5 1 -11 438.72 -631.62 1057.33 o 7 1 -11 1083.96 1001.12 1162.81 o 9 1 -11 241.22 1807.84 1248.63 o 11 1 -11 239.59 -90.35 1238.90 o 1 3 -11 824.31 -1326.59 1326.59 o 3 3 -11 2098.16 2773.92 1095.18 o 5 3 -11 2666.44 1897.09 1159.06 o 7 3 -11 24.92 -46.42 1122.43 o 9 3 -11 800.46 792.47 1251.99 o 11 3 -11 1609.03 838.66 1275.33 o 1 5 -11 2047.26 4917.51 1647.90 o 3 5 -11 655.99 951.44 1016.21 o 5 5 -11 2497.69 4142.37 1250.31 o 7 5 -11 1607.72 -1077.70 1077.70 o 9 5 -11 116.96 -905.08 1612.02 o 11 5 -11 1168.06 14.45 1286.51 o 3 7 -11 1608.28 446.66 1065.35 o 5 7 -11 6670.33 7160.18 1368.62 o 7 7 -11 2937.33 1752.79 1196.10 o 9 7 -11 666.75 1781.33 1281.86 o 11 7 -11 147.99 129.94 1341.53 o 3 9 -11 382.01 -811.02 1440.38 o 5 9 -11 2507.77 3189.55 1237.44 o 7 9 -11 3525.53 3300.00 1320.13 o 9 9 -11 6.52 -1303.97 1495.33 o 11 9 -11 1034.15 343.77 1202.82 o 5 11 -11 900.40 -117.79 1095.80 o 7 11 -11 2380.66 2721.26 1294.66 o 9 11 -11 964.11 126.91 1170.31 o 11 11 -11 173.80 -407.29 1199.24 o 5 13 -11 2283.71 1980.13 1126.28 o 7 13 -11 2991.60 3859.53 1231.88 o 9 13 -11 609.00 -300.97 1156.41 o 11 13 -11 229.88 -568.26 1189.86 o 5 15 -11 3104.29 1537.54 1745.13 o 7 15 -11 2927.57 386.24 1187.89 o 9 15 -11 316.41 1897.57 1728.90 o 11 15 -11 38.59 -1183.40 1183.40 o 7 17 -11 1740.22 1240.22 1210.90 o 9 17 -11 417.79 94.00 1218.31 o 11 17 -11 137.67 -903.14 1158.83 o 7 19 -11 2607.39 666.50 1147.78 o 9 19 -11 882.74 -587.66 1152.04 o 7 21 -11 935.82 -391.77 1075.11 o 9 21 -11 111.05 1970.72 1348.02 o 9 23 -11 619.37 1724.05 1295.82 o 9 25 -11 1347.88 663.65 1213.91 o 9 27 -11 705.09 483.31 1748.36 o 1 33 -11 605.43 -828.47 1113.25 o 1 35 -11 951.75 -433.47 1114.55 o 3 35 -11 3672.06 5113.40 1355.69 o 5 35 -11 758.23 2552.82 1803.51 o 1 37 -11 2238.55 903.95 1229.01 o 2 0 -10 3088.19 5228.80 1573.23 o 6 0 -10 4271.62 3101.01 1547.27 o 10 0 -10 954.54 4077.40 1848.96 o 14 0 -10 4370.92 5670.02 2020.92 o 2 2 -10 21736.16 22910.89 1431.32 o 4 2 -10 31.19 -56.02 1019.22 o 6 2 -10 4331.59 4951.78 1168.53 o 8 2 -10 1209.07 -568.26 1098.06 o 10 2 -10 10282.08 11443.16 1446.84 o 12 2 -10 1406.89 1038.71 1257.61 o 14 2 -10 2770.94 3873.43 1399.97 o 2 4 -10 2195.91 1780.82 1557.00 o 4 4 -10 1173.98 1715.04 1026.36 o 6 4 -10 576.18 -501.35 1002.70 o 8 4 -10 1005.00 84.85 1064.15 o 10 4 -10 3076.73 3707.29 1315.28 o 12 4 -10 2388.68 940.45 1270.54 o 14 4 -10 2259.51 255.85 1263.72 o 0 6 -10 953.55 197.86 1436.98 o 2 6 -10 2974.77 4378.99 1469.47 o 4 6 -10 278.41 -398.24 988.16 o 6 6 -10 16983.64 17242.16 1410.31 o 8 6 -10 3151.31 2339.51 1149.10 o 10 6 -10 17239.58 16009.31 1419.69 o 12 6 -10 100.28 -1211.20 1211.20 o 14 6 -10 1225.32 408.74 1278.46 o 2 8 -10 877.23 963.40 1303.97 o 4 8 -10 369.10 -1135.23 1463.00 o 6 8 -10 2776.32 4036.99 1239.64 o 8 8 -10 1020.40 1362.80 1117.20 o 10 8 -10 4108.17 4643.40 1331.77 o 12 8 -10 691.26 -170.28 1219.63 o 14 8 -10 528.62 -697.56 1852.19 o 2 10 -10 19926.24 19670.05 1884.51 o 4 10 -10 512.18 -1401.26 1401.26 o 6 10 -10 23876.97 25358.49 1678.61 o 8 10 -10 3128.82 3490.07 1238.67 o 10 10 -10 12324.67 12094.50 1317.54 o 12 10 -10 511.75 43.67 1160.83 o 14 10 -10 1102.35 1408.28 1320.29 o 2 12 -10 41.18 -1154.63 1359.24 o 4 12 -10 5277.28 6458.42 1796.91 o 6 12 -10 7666.65 9236.70 1356.33 o 8 12 -10 1172.07 804.94 1203.63 o 10 12 -10 12423.58 11513.95 1365.71 o 12 12 -10 295.28 -1109.70 1109.70 o 14 12 -10 1046.64 349.81 1290.16 o 2 14 -10 23404.15 25907.69 2231.68 o 4 14 -10 1829.12 -1456.54 1456.54 o 6 14 -10 6110.42 7038.32 1330.80 o 8 14 -10 99.03 1238.28 1181.00 o 10 14 -10 448.21 2459.14 1212.20 o 12 14 -10 861.31 482.47 1243.03 o 14 14 -10 357.57 20.88 1319.81 o 4 16 -10 768.18 -1407.73 1459.77 o 6 16 -10 6984.19 7389.36 1874.82 o 8 16 -10 1037.86 808.24 1157.15 o 10 16 -10 14271.71 13568.49 1369.26 o 12 16 -10 57.49 -1096.44 1621.72 o 14 16 -10 5745.89 3817.84 2150.54 o 4 18 -10 515.27 921.21 1501.86 o 6 18 -10 687.21 -201.12 1579.69 o 8 18 -10 3046.89 1434.94 1150.43 o 10 18 -10 406.23 180.34 1199.56 o 12 18 -10 62.67 -811.67 920.60 o 6 20 -10 7472.03 5222.33 1774.29 o 8 20 -10 2415.70 941.19 860.02 o 10 20 -10 24731.92 24648.33 1360.86 o 12 20 -10 1322.10 1587.39 1137.30 o 6 22 -10 11662.01 12202.79 1741.96 o 8 22 -10 248.71 140.58 840.18 o 10 22 -10 804.30 2483.81 973.06 o 12 22 -10 76.65 752.58 946.17 o 6 24 -10 5335.95 5219.10 1874.82 o 8 24 -10 1805.04 2248.91 1066.19 o 10 24 -10 17480.47 17377.92 1207.64 o 12 24 -10 3494.00 3051.33 1041.04 o 8 26 -10 144.42 405.48 1712.68 o 10 26 -10 2364.78 2143.75 923.51 o 12 26 -10 139.60 -481.31 908.64 o 2 28 -10 2969.58 4473.70 1257.74 o 4 28 -10 1461.07 534.81 1103.20 o 8 28 -10 2391.39 1235.86 1628.34 o 10 28 -10 16981.78 19434.08 1501.15 o 0 30 -10 5733.97 10600.46 1955.95 o 2 30 -10 2439.29 3345.25 1216.69 o 4 30 -10 1320.40 1228.72 1141.25 o 6 30 -10 228.53 282.52 1130.45 o 10 30 -10 398.35 -32.97 1247.53 o 2 32 -10 696.91 847.19 1108.60 o 4 32 -10 1435.14 1900.51 1181.23 o 6 32 -10 2962.95 2062.94 1224.42 o 10 32 -10 7115.05 5341.28 1042.79 o 0 34 -10 2743.42 493.04 1398.06 o 2 34 -10 23969.21 24666.43 1630.44 o 4 34 -10 2181.66 2924.23 1176.64 o 6 34 -10 2777.96 860.25 1192.03 o 8 34 -10 1742.13 2436.03 1715.94 o 2 36 -10 42.92 -161.07 1045.53 o 4 36 -10 1827.75 2281.17 1120.43 o 6 36 -10 963.41 832.32 1130.29 o 8 36 -10 1463.98 -1651.13 1651.13 o 0 38 -10 1759.56 3522.71 1566.76 o 2 38 -10 8686.79 7255.54 1294.92 o 4 38 -10 1434.23 1912.44 1097.06 o 6 38 -10 3994.77 4299.79 1237.05 o 2 40 -10 693.92 273.69 1048.35 o 4 40 -10 780.06 790.62 1109.31 o 6 40 -10 276.42 -613.19 1081.90 o 0 42 -10 920.67 -1303.97 1356.01 o 2 42 -10 1665.09 287.20 1000.51 o 4 42 -10 449.65 2338.35 1144.80 o 2 44 -10 193.09 136.89 1035.25 o 3 1 -9 2724.70 2186.68 1045.53 o 5 1 -9 1977.98 2221.79 1115.87 o 7 1 -9 1254.60 2320.15 1123.56 o 9 1 -9 3524.32 4666.67 1252.25 o 11 1 -9 15.40 -136.64 1171.82 o 13 1 -9 1890.49 595.42 1223.54 o 15 1 -9 130.13 1199.88 1210.13 o 1 3 -9 593.28 1219.63 1355.88 o 3 3 -9 2161.56 1493.03 1032.09 o 5 3 -9 1147.75 1715.91 1083.26 o 7 3 -9 8180.55 8093.06 1277.46 o 9 3 -9 653.25 662.13 1090.17 o 11 3 -9 1305.82 1554.16 1248.56 o 13 3 -9 86.20 -1135.23 1135.23 o 15 3 -9 2351.69 1743.71 1280.95 o 1 5 -9 4219.42 6961.06 1644.67 o 3 5 -9 7265.04 5420.16 1699.62 o 5 5 -9 4276.51 3970.41 1118.75 o 7 5 -9 8058.14 9940.08 1462.36 o 9 5 -9 642.96 130.69 1074.24 o 11 5 -9 660.72 -253.75 1153.79 o 13 5 -9 1736.01 1186.27 915.62 o 15 5 -9 1847.41 1677.93 957.22 o 1 7 -9 321.33 -379.49 868.23 o 3 7 -9 3282.43 2484.68 1459.67 o 5 7 -9 791.36 1449.20 1097.51 o 7 7 -9 4392.95 4693.50 1217.66 o 9 7 -9 609.72 -363.33 764.47 o 11 7 -9 727.56 378.65 854.92 o 13 7 -9 1459.92 -567.29 882.46 o 15 7 -9 4912.13 6661.74 1099.68 o 1 9 -9 1103.46 1701.36 980.46 o 3 9 -9 7351.86 9815.63 1832.79 o 5 9 -9 7339.57 4453.66 1699.62 o 7 9 -9 7640.40 7280.10 977.17 o 9 9 -9 408.35 -757.68 757.68 o 11 9 -9 733.35 -259.99 840.01 o 13 9 -9 4929.50 4723.89 1006.91 o 15 9 -9 4893.37 7093.27 1133.94 o 1 11 -9 1711.42 3921.60 1469.47 o 3 11 -9 6958.22 7687.71 1796.91 o 5 11 -9 3069.96 3062.12 984.08 o 7 11 -9 19574.78 19230.76 1100.97 o 9 11 -9 1916.58 1495.97 833.90 o 11 11 -9 592.05 580.42 1015.31 o 13 11 -9 4564.41 3885.72 1036.00 o 15 11 -9 8435.44 8876.61 1219.60 o 1 13 -9 2019.53 5066.85 1628.50 o 3 13 -9 4736.15 4135.91 1660.83 o 5 13 -9 8900.85 9178.84 1043.43 o 7 13 -9 13673.55 12887.09 953.25 o 9 13 -9 191.40 -196.24 807.04 o 11 13 -9 445.03 777.01 851.30 o 13 13 -9 4450.12 3407.96 1012.08 o 15 13 -9 6880.34 6451.95 1162.06 o 1 15 -9 9205.23 11726.00 1608.79 o 3 15 -9 15705.06 15242.25 1823.10 o 5 15 -9 21133.25 21191.23 2050.01 o 7 15 -9 20299.54 20209.87 1127.15 o 9 15 -9 206.67 -928.03 928.03 o 11 15 -9 297.25 -847.87 847.87 o 13 15 -9 1738.76 709.91 923.09 o 15 15 -9 801.66 697.59 1029.98 o 3 17 -9 6057.66 5079.78 1657.60 o 5 17 -9 4982.32 6798.79 1861.89 o 7 17 -9 4516.15 7470.82 1210.23 o 9 17 -9 980.94 -37.79 833.74 o 11 17 -9 1842.01 768.67 926.42 o 13 17 -9 319.16 273.40 930.39 o 15 17 -9 1325.78 1713.26 1011.20 o 3 19 -9 5357.21 5099.17 1641.43 o 5 19 -9 5043.69 3347.52 1605.55 o 7 19 -9 2281.28 2336.08 1003.48 o 9 19 -9 131.51 187.61 810.47 o 11 19 -9 685.48 455.90 1003.41 o 13 19 -9 2.70 -338.44 857.57 o 15 19 -9 696.37 135.86 998.57 o 3 21 -9 129.11 -48.65 1368.84 o 5 21 -9 3680.58 3879.57 1573.23 o 7 21 -9 2844.99 2491.89 1033.99 o 9 21 -9 508.43 -242.53 833.29 o 11 21 -9 818.15 298.97 870.92 o 13 21 -9 448.84 236.23 903.95 o 15 21 -9 4021.23 1671.85 1013.76 o 1 23 -9 540.72 346.13 1009.49 o 3 23 -9 87.71 -834.62 967.79 o 5 23 -9 320.55 1117.87 1083.68 o 7 23 -9 2952.36 4243.87 1143.31 o 9 23 -9 688.56 674.97 823.33 o 11 23 -9 1563.94 -49.65 878.22 o 13 23 -9 2216.08 267.06 904.79 o 15 23 -9 332.96 4.20 952.70 o 1 25 -9 2858.20 1555.55 1055.00 o 3 25 -9 5697.87 8233.03 1256.45 o 5 25 -9 1830.39 1561.69 869.17 o 7 25 -9 8153.25 8080.46 999.79 o 9 25 -9 243.55 -851.75 999.79 o 11 25 -9 448.03 -10.70 889.92 o 13 25 -9 26.39 -1076.73 1076.73 o 1 27 -9 1158.08 -539.17 927.71 o 3 27 -9 335.48 340.15 940.35 o 5 27 -9 1084.38 -196.37 1016.67 o 7 27 -9 2015.35 1349.90 883.75 o 9 27 -9 928.03 384.95 965.50 o 11 27 -9 1308.17 368.14 900.20 o 13 27 -9 4848.07 4044.43 1066.38 o 1 29 -9 1421.79 493.21 936.92 o 3 29 -9 1446.37 222.46 934.98 o 5 29 -9 8650.33 5469.29 1152.69 o 7 29 -9 886.67 350.23 865.42 o 9 29 -9 542.07 -836.23 836.23 o 11 29 -9 655.77 7.43 915.78 o 13 29 -9 160.78 1006.84 922.47 o 1 31 -9 2512.52 2656.26 988.58 o 3 31 -9 2891.62 1528.72 1002.06 o 5 31 -9 3141.77 3788.42 1057.33 o 7 31 -9 6384.22 7223.53 1028.89 o 9 31 -9 302.13 669.28 987.70 o 11 31 -9 334.39 -201.22 887.69 o 13 31 -9 837.21 794.15 911.45 o 1 33 -9 2481.39 1595.40 979.66 o 3 33 -9 2645.03 956.45 981.50 o 5 33 -9 11768.98 11350.07 1388.66 o 7 33 -9 510.85 -794.53 1004.64 o 9 33 -9 635.70 -491.01 820.07 o 11 33 -9 36.00 -23.60 773.81 o 1 35 -9 1117.48 2098.69 1411.02 o 3 35 -9 7162.71 6351.75 1138.79 o 5 35 -9 470.77 1011.92 1004.61 o 7 35 -9 3612.89 1010.17 1042.17 o 9 35 -9 11.82 -49.78 1110.93 o 11 35 -9 1010.35 396.65 1004.93 o 1 37 -9 3757.03 3252.16 1117.13 o 3 37 -9 206.38 298.22 937.99 o 5 37 -9 5679.61 3248.60 1121.33 o 7 37 -9 1587.51 -253.84 1009.07 o 11 37 -9 211.98 -898.62 898.62 o 1 39 -9 487.33 -903.47 903.47 o 3 39 -9 1926.62 3542.43 1089.01 o 5 39 -9 747.42 -192.10 976.55 o 7 39 -9 2135.86 839.46 1050.77 o 9 39 -9 185.30 2809.06 1761.36 o 1 41 -9 146.00 74.15 955.06 o 3 41 -9 1380.51 3406.67 1104.20 o 5 41 -9 1670.61 2333.92 1091.60 o 7 41 -9 155.99 -1001.73 1001.73 o 1 43 -9 78.72 532.16 1023.55 o 3 43 -9 657.19 256.27 1417.52 o 5 43 -9 1095.70 2401.02 1086.16 o 7 43 -9 364.02 -998.82 998.82 o 1 45 -9 403.92 825.18 1047.76 o 3 45 -9 298.36 709.46 1028.66 o 5 45 -9 442.08 -909.29 1010.46 o 7 45 -9 568.43 150.18 1112.25 o 1 47 -9 833.59 1488.12 1078.67 o 3 47 -9 132.17 111.91 1033.77 o 5 47 -9 321.69 -921.25 1362.47 o 1 49 -9 1538.23 2043.61 1136.66 o 4 0 -8 66162.46 68143.08 2708.79 o 8 0 -8 22881.79 26899.72 1535.41 o 12 0 -8 9480.82 10493.47 1334.67 o 16 0 -8 6286.10 6924.86 1351.81 o 2 2 -8 869.67 -178.40 1245.59 o 4 2 -8 23167.13 23800.13 1097.41 o 6 2 -8 614.23 345.42 560.57 o 8 2 -8 31844.54 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