#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:41:49 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/12/2241224.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_2241224 _cell_angle_alpha 90.000 _cell_angle_beta 114.792 _cell_angle_gamma 90.000 _cell_length_a 28.4747 _cell_length_b 6.1858 _cell_length_c 22.9246 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.6508 _cod_data_source_file is5426Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9275sadabs in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' 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 17 1 -35 1055.58 1248.18 112.28 o 19 1 -35 20.55 297.44 72.43 o 8 0 -34 786.62 732.53 108.45 o 10 0 -34 24.57 22.89 70.49 o 12 0 -34 745.47 733.90 96.62 o 14 0 -34 902.08 768.37 88.43 o 16 0 -34 2085.35 2120.76 146.06 o 18 0 -34 4511.34 5286.40 280.56 o 20 0 -34 1760.65 2246.52 184.86 o 22 0 -34 3988.36 4061.25 225.96 o 24 0 -34 404.39 766.65 209.81 o 26 0 -34 2513.03 2148.18 139.52 o 28 0 -34 284.91 181.73 81.34 o 9 1 -34 283.77 173.99 80.89 o 11 1 -34 350.95 306.62 80.84 o 13 1 -34 535.99 529.31 59.02 o 15 1 -34 185.11 250.01 48.83 o 17 1 -34 502.12 467.78 60.34 o 19 1 -34 1320.75 1446.08 82.36 o 21 1 -34 964.95 881.22 70.55 o 23 1 -34 261.14 124.55 93.62 o 25 1 -34 1077.70 1026.06 84.19 o 27 1 -34 913.55 881.68 110.24 o 12 2 -34 488.81 736.21 91.26 o 14 2 -34 3058.99 3037.81 174.47 o 16 2 -34 512.93 1039.17 107.37 o 18 2 -34 1092.11 848.60 117.91 o 20 2 -34 448.34 458.30 66.81 o 22 2 -34 1013.82 956.21 83.68 o 5 1 -33 862.10 576.69 114.98 o 7 1 -33 749.28 850.14 64.00 o 9 1 -33 68.89 118.14 53.55 o 11 1 -33 442.03 546.46 92.21 o 13 1 -33 529.91 651.42 74.06 o 15 1 -33 2158.81 2245.77 105.08 o 17 1 -33 229.32 741.40 61.05 o 19 1 -33 1907.59 2016.15 128.77 o 21 1 -33 308.15 621.03 73.25 o 23 1 -33 981.39 1042.95 67.68 o 25 1 -33 98.38 160.06 60.62 o 27 1 -33 819.71 687.45 67.60 o 29 1 -33 299.53 203.52 74.31 o 8 2 -33 85.32 -4.82 123.89 o 10 2 -33 697.26 850.74 80.56 o 12 2 -33 83.22 416.80 121.27 o 14 2 -33 265.41 438.78 67.48 o 16 2 -33 0.18 3.42 70.21 o 18 2 -33 114.89 60.26 81.83 o 20 2 -33 7.67 -29.35 53.42 o 22 2 -33 93.97 99.41 49.58 o 24 2 -33 924.15 780.29 87.57 o 26 2 -33 75.42 255.35 168.59 o 28 2 -33 99.52 -6.20 69.06 o 13 3 -33 2008.88 1930.89 116.90 o 15 3 -33 1251.61 1507.21 136.12 o 17 3 -33 748.24 905.57 82.52 o 19 3 -33 773.49 699.42 82.85 o 21 3 -33 267.73 650.59 80.96 o 23 3 -33 1191.29 1339.48 133.59 o 2 0 -32 373.44 300.70 81.83 o 4 0 -32 122.58 131.26 63.88 o 6 0 -32 474.87 317.12 72.31 o 8 0 -32 446.75 360.84 79.86 o 10 0 -32 973.98 769.40 109.93 o 12 0 -32 21.03 -47.26 133.10 o 14 0 -32 1828.77 1685.13 126.84 o 16 0 -32 1030.88 1014.98 99.89 o 18 0 -32 3313.07 3262.80 193.52 o 20 0 -32 476.53 610.97 119.30 o 22 0 -32 1929.01 1900.14 138.52 o 24 0 -32 628.11 630.98 97.61 o 26 0 -32 880.53 833.88 82.77 o 28 0 -32 543.34 523.08 72.24 o 30 0 -32 1087.13 1140.15 102.73 o 32 0 -32 445.53 465.92 73.78 o 1 1 -32 1259.25 1358.34 81.54 o 3 1 -32 980.13 818.63 62.71 o 5 1 -32 151.40 18.03 70.58 o 7 1 -32 1695.35 1638.99 114.13 o 9 1 -32 375.14 386.17 55.50 o 11 1 -32 483.00 493.57 86.13 o 13 1 -32 1005.87 1269.44 92.67 o 15 1 -32 836.26 995.92 90.08 o 17 1 -32 894.99 782.39 65.81 o 19 1 -32 1679.79 1618.00 84.50 o 21 1 -32 700.72 791.20 61.50 o 23 1 -32 541.91 549.06 53.78 o 25 1 -32 1835.65 1870.59 91.24 o 27 1 -32 563.90 489.06 52.57 o 29 1 -32 357.50 275.45 71.95 o 31 1 -32 917.92 788.62 82.82 o 4 2 -32 855.86 784.61 68.38 o 6 2 -32 2017.82 1838.27 93.46 o 8 2 -32 1532.67 1515.46 85.10 o 10 2 -32 576.41 631.41 72.40 o 12 2 -32 1723.69 1656.74 87.38 o 14 2 -32 342.00 457.44 57.87 o 16 2 -32 3389.17 3304.67 163.60 o 18 2 -32 263.56 548.94 68.01 o 20 2 -32 1410.10 1362.21 110.31 o 22 2 -32 32.58 171.91 55.16 o 24 2 -32 2290.22 2116.22 118.83 o 26 2 -32 1815.59 1819.23 133.87 o 28 2 -32 214.28 276.96 82.71 o 30 2 -32 1773.52 1594.22 146.90 o 7 3 -32 623.95 706.63 156.33 o 9 3 -32 605.75 673.11 90.69 o 11 3 -32 452.67 516.14 67.93 o 13 3 -32 1039.84 897.49 81.92 o 15 3 -32 705.97 800.90 89.78 o 17 3 -32 839.96 956.02 82.63 o 19 3 -32 72.01 65.53 85.06 o 21 3 -32 953.02 933.93 135.56 o 23 3 -32 92.14 -48.83 63.53 o 25 3 -32 764.00 886.66 133.59 o 27 3 -32 211.55 73.24 58.53 o -1 1 -31 1640.56 1702.72 107.17 o 1 1 -31 591.55 603.14 56.47 o 3 1 -31 1039.27 1048.82 74.85 o 5 1 -31 589.13 522.55 62.51 o 7 1 -31 586.35 703.33 71.61 o 9 1 -31 143.42 484.57 55.89 o 11 1 -31 282.54 585.99 63.43 o 13 1 -31 1659.40 1977.75 120.10 o 15 1 -31 1322.38 1515.87 82.30 o 17 1 -31 1409.44 1693.31 86.74 o 19 1 -31 406.29 709.84 70.30 o 21 1 -31 1109.67 1317.64 75.28 o 23 1 -31 2115.93 2392.10 107.03 o 25 1 -31 1834.74 1755.29 102.64 o 27 1 -31 397.67 406.03 68.97 o 29 1 -31 58.16 -71.43 71.43 o 31 1 -31 442.57 550.98 72.96 o 33 1 -31 360.38 373.66 110.42 o 0 2 -31 255.69 271.80 84.60 o 2 2 -31 307.52 407.81 53.43 o 4 2 -31 111.15 88.09 46.51 o 6 2 -31 125.59 83.60 62.60 o 8 2 -31 116.18 222.97 46.62 o 10 2 -31 84.29 90.07 44.57 o 12 2 -31 144.43 243.52 70.00 o 14 2 -31 74.10 103.88 107.46 o 16 2 -31 3.53 -18.32 53.24 o 18 2 -31 46.40 51.65 56.90 o 20 2 -31 513.58 470.84 95.18 o 22 2 -31 117.38 84.89 53.25 o 24 2 -31 138.27 49.35 92.71 o 26 2 -31 680.89 576.13 76.60 o 28 2 -31 558.14 601.40 85.34 o 30 2 -31 259.81 230.70 75.92 o 32 2 -31 184.99 51.27 64.08 o 3 3 -31 527.41 547.21 78.39 o 5 3 -31 1441.62 1521.13 104.52 o 7 3 -31 1705.77 1647.11 110.14 o 9 3 -31 650.27 670.42 104.51 o 11 3 -31 2046.77 2135.93 121.59 o 13 3 -31 343.26 494.08 80.40 o 15 3 -31 1362.61 1413.32 95.58 o 17 3 -31 1428.78 1763.31 109.87 o 19 3 -31 615.37 965.40 80.41 o 21 3 -31 425.14 506.28 75.42 o 23 3 -31 879.11 836.63 92.11 o 25 3 -31 565.01 550.91 130.63 o 27 3 -31 2905.25 2693.06 161.43 o 8 4 -31 147.69 92.87 67.37 o 10 4 -31 28.03 -91.23 91.23 o 12 4 -31 15.21 257.32 135.07 o 14 4 -31 190.38 335.21 167.60 o 16 4 -31 94.47 55.32 82.75 o 18 4 -31 26.72 202.48 98.85 o 20 4 -31 471.46 479.32 67.58 o 22 4 -31 337.85 383.15 66.37 o 24 4 -31 156.60 84.49 52.12 o -4 0 -30 2389.53 2068.97 146.63 o -2 0 -30 3087.95 2997.43 246.48 o 0 0 -30 560.55 608.18 86.74 o 2 0 -30 2101.30 1995.12 137.85 o 4 0 -30 290.79 109.44 123.24 o 6 0 -30 1820.44 1688.11 123.89 o 8 0 -30 1229.92 1297.87 106.13 o 10 0 -30 1769.90 2064.19 140.54 o 12 0 -30 3636.04 3586.63 202.44 o 14 0 -30 1584.99 1862.70 211.97 o 16 0 -30 1615.04 1862.98 131.39 o 18 0 -30 632.81 983.28 133.59 o 20 0 -30 4950.03 5088.57 265.72 o 22 0 -30 100.58 220.62 110.32 o 24 0 -30 2750.48 2607.42 178.45 o 26 0 -30 266.53 94.72 59.63 o 28 0 -30 2088.35 2156.43 135.23 o 30 0 -30 208.64 97.10 58.17 o 32 0 -30 274.46 252.20 128.17 o 34 0 -30 645.99 481.12 79.86 o 36 0 -30 37.96 6.90 97.61 o -3 1 -30 1119.24 1136.42 75.84 o -1 1 -30 259.92 304.74 79.92 o 1 1 -30 2314.42 2205.88 103.63 o 3 1 -30 944.63 908.47 73.62 o 5 1 -30 275.06 326.81 63.07 o 7 1 -30 740.67 576.29 71.15 o 9 1 -30 1271.69 1150.88 71.86 o 11 1 -30 598.47 827.30 64.02 o 13 1 -30 697.85 796.32 62.34 o 15 1 -30 1365.82 1332.74 74.78 o 17 1 -30 509.14 625.81 79.69 o 19 1 -30 1461.30 1426.34 85.81 o 21 1 -30 74.72 71.14 41.26 o 23 1 -30 423.17 441.62 50.73 o 25 1 -30 748.13 664.82 59.27 o 27 1 -30 513.56 544.13 63.75 o 29 1 -30 277.75 273.99 46.11 o 31 1 -30 34.26 54.06 77.39 o 33 1 -30 985.50 898.16 106.48 o 35 1 -30 228.17 108.45 116.34 o -2 2 -30 238.10 206.93 66.99 o 0 2 -30 1669.24 1619.28 87.14 o 2 2 -30 336.23 269.41 103.03 o 4 2 -30 6227.71 6015.04 216.36 o 6 2 -30 316.98 243.52 278.03 o 8 2 -30 2787.35 2720.92 117.65 o 10 2 -30 124.48 536.29 73.19 o 12 2 -30 4187.75 4128.62 157.82 o 14 2 -30 2832.28 3391.63 137.76 o 16 2 -30 500.11 504.95 86.41 o 18 2 -30 2091.53 1943.61 93.78 o 20 2 -30 102.62 142.29 122.16 o 22 2 -30 3209.23 3151.14 152.65 o 24 2 -30 504.23 463.47 62.24 o 26 2 -30 1665.05 1447.23 109.44 o 28 2 -30 6810.93 6837.12 712.81 o 30 2 -30 437.62 567.88 93.66 o 32 2 -30 1519.60 1591.26 140.00 o 34 2 -30 587.16 355.91 74.93 o -1 3 -30 639.05 615.52 130.95 o 1 3 -30 9.89 -12.82 68.03 o 3 3 -30 882.36 749.90 87.98 o 5 3 -30 85.30 -46.32 133.62 o 7 3 -30 1080.30 1035.95 87.08 o 9 3 -30 620.41 501.04 77.89 o 11 3 -30 748.33 550.47 70.53 o 13 3 -30 518.74 532.34 69.51 o 15 3 -30 315.04 243.52 78.87 o 17 3 -30 94.57 54.54 81.11 o 19 3 -30 155.15 226.35 59.00 o 21 3 -30 118.52 6.63 77.89 o 23 3 -30 435.02 442.18 71.40 o 25 3 -30 397.48 339.19 81.83 o 27 3 -30 1009.85 932.07 102.83 o 29 3 -30 702.33 748.28 127.68 o 31 3 -30 1711.02 1521.26 144.93 o 4 4 -30 51.96 0.09 86.21 o 6 4 -30 2580.17 2288.04 129.30 o 8 4 -30 451.43 447.34 161.20 o 10 4 -30 1879.00 1947.28 137.11 o 12 4 -30 1872.33 1924.32 133.86 o 14 4 -30 1362.62 1458.05 162.46 o 16 4 -30 3461.94 3135.05 159.20 o 18 4 -30 263.18 280.97 67.59 o 20 4 -30 2401.32 2079.26 118.03 o 22 4 -30 555.36 415.47 92.18 o 24 4 -30 1179.12 1038.49 90.01 o 26 4 -30 595.67 462.18 72.04 o 28 4 -30 2913.78 2563.84 163.93 o -7 1 -29 1195.85 1221.39 86.38 o -5 1 -29 936.70 1206.79 77.96 o -3 1 -29 842.06 1021.84 71.58 o -1 1 -29 1632.89 1524.45 83.55 o 1 1 -29 1624.51 1413.98 80.83 o 3 1 -29 1640.01 1484.27 91.92 o 5 1 -29 1108.90 941.37 66.69 o 7 1 -29 1122.44 1078.91 70.04 o 9 1 -29 2146.19 2128.16 99.22 o 11 1 -29 1060.95 1159.98 80.69 o 13 1 -29 760.76 846.58 65.67 o 15 1 -29 812.07 947.66 81.91 o 17 1 -29 1054.35 1150.06 73.57 o 19 1 -29 818.53 998.11 64.23 o 21 1 -29 672.65 758.29 56.58 o 23 1 -29 566.84 673.51 53.35 o 25 1 -29 1116.05 1208.21 78.83 o 27 1 -29 935.82 822.19 67.45 o 29 1 -29 165.01 101.05 48.91 o 31 1 -29 197.48 241.44 56.84 o 33 1 -29 1317.64 1327.04 129.15 o 35 1 -29 1045.68 1308.30 129.15 o 37 1 -29 1005.42 1023.38 150.84 o -4 2 -29 350.69 371.30 57.82 o -2 2 -29 721.61 593.67 59.06 o 0 2 -29 186.46 165.76 66.75 o 2 2 -29 366.63 346.59 69.38 o 4 2 -29 52.12 1.67 46.19 o 6 2 -29 294.31 302.37 52.59 o 8 2 -29 520.12 550.40 55.20 o 10 2 -29 269.22 208.59 80.50 o 12 2 -29 74.18 -3.48 115.35 o 14 2 -29 158.00 107.38 45.66 o 16 2 -29 133.64 128.63 51.65 o 18 2 -29 197.75 162.28 91.23 o 20 2 -29 228.64 273.74 45.97 o 22 2 -29 212.93 149.86 59.02 o 24 2 -29 146.91 -69.01 69.01 o 26 2 -29 23.16 -4.87 67.04 o 28 2 -29 167.31 90.70 66.06 o 30 2 -29 162.22 156.76 67.04 o 32 2 -29 1062.57 928.73 106.48 o 34 2 -29 295.50 65.07 68.03 o 36 2 -29 525.82 528.45 128.17 o -3 3 -29 1134.10 1169.02 94.83 o -1 3 -29 494.40 647.10 113.02 o 1 3 -29 978.96 981.07 81.13 o 3 3 -29 1565.19 1516.13 152.16 o 5 3 -29 296.56 259.29 149.86 o 7 3 -29 1237.02 1169.12 89.81 o 9 3 -29 1592.12 1548.79 102.87 o 11 3 -29 567.58 686.49 74.74 o 13 3 -29 1186.67 1351.60 94.53 o 15 3 -29 1055.19 1155.75 88.04 o 17 3 -29 75.64 415.07 130.14 o 19 3 -29 821.78 913.94 96.21 o 21 3 -29 236.66 39.44 114.37 o 23 3 -29 1585.76 1567.83 149.86 o 25 3 -29 1206.32 1054.53 94.86 o 27 3 -29 610.43 695.78 118.80 o 29 3 -29 473.58 386.27 68.03 o 31 3 -29 115.05 13.80 65.07 o 33 3 -29 1005.21 1007.60 112.39 o 0 4 -29 40.88 196.41 69.63 o 2 4 -29 44.20 29.58 72.96 o 4 4 -29 73.63 159.14 54.86 o 6 4 -29 56.75 40.06 105.00 o 8 4 -29 381.37 360.89 64.82 o 10 4 -29 240.49 360.84 132.11 o 12 4 -29 124.98 86.62 78.38 o 14 4 -29 110.13 314.51 76.90 o 16 4 -29 291.38 382.74 61.40 o 18 4 -29 251.15 304.72 70.99 o 20 4 -29 20.65 -8.93 47.74 o 22 4 -29 316.98 334.62 67.30 o 24 4 -29 25.33 19.22 48.24 o 26 4 -29 122.99 86.16 87.25 o 28 4 -29 24.82 18.14 82.32 o 30 4 -29 284.33 266.20 70.99 o 7 5 -29 893.27 1023.32 95.83 o 9 5 -29 284.55 227.87 93.21 o 11 5 -29 763.42 671.84 72.80 o 13 5 -29 820.84 745.12 167.11 o 15 5 -29 1202.79 1255.64 107.03 o 17 5 -29 1126.65 1305.78 93.41 o 19 5 -29 1183.48 1419.44 145.53 o 21 5 -29 76.82 323.48 114.27 o 23 5 -29 531.63 443.66 79.86 o -8 0 -28 2114.24 1779.62 131.18 o -6 0 -28 5651.76 5211.54 271.33 o -4 0 -28 417.88 480.56 86.27 o -2 0 -28 3121.60 2789.02 169.13 o 0 0 -28 6123.67 5784.72 295.76 o 2 0 -28 590.96 373.66 118.31 o 4 0 -28 5529.89 5266.85 272.13 o 6 0 -28 467.89 164.65 137.04 o 8 0 -28 2672.40 2641.62 162.68 o 10 0 -28 410.51 527.53 79.86 o 12 0 -28 3297.55 3430.29 191.47 o 14 0 -28 300.20 490.98 87.75 o 16 0 -28 1431.05 1356.79 106.32 o 18 0 -28 2151.60 2167.42 138.46 o 20 0 -28 176.22 235.50 74.93 o 22 0 -28 5017.71 5171.96 309.08 o 24 0 -28 298.27 240.30 61.26 o 26 0 -28 7180.95 6785.52 330.44 o 28 0 -28 649.87 689.22 81.82 o 30 0 -28 2602.69 2435.76 143.72 o 32 0 -28 161.35 12.54 92.68 o 34 0 -28 1184.72 840.98 118.31 o 36 0 -28 2876.45 2843.37 226.76 o 38 0 -28 493.47 298.73 148.87 o -9 1 -28 528.89 748.17 72.29 o -7 1 -28 1427.41 1643.52 87.70 o -5 1 -28 247.46 594.67 61.10 o -3 1 -28 1150.61 1304.61 120.82 o -1 1 -28 659.78 656.83 64.46 o 1 1 -28 1419.27 1467.96 80.73 o 3 1 -28 541.12 422.39 77.70 o 5 1 -28 637.21 505.93 53.77 o 7 1 -28 609.19 475.75 75.14 o 9 1 -28 1137.64 1082.94 92.62 o 11 1 -28 1765.05 1868.67 90.77 o 13 1 -28 177.56 267.41 48.73 o 15 1 -28 1261.64 1297.74 71.23 o 17 1 -28 2134.73 2189.16 97.59 o 19 1 -28 264.72 320.54 55.07 o 21 1 -28 1696.09 1518.60 77.13 o 23 1 -28 2022.91 2006.96 91.02 o 25 1 -28 3240.90 3366.27 131.94 o 27 1 -28 1948.96 1840.69 89.79 o 29 1 -28 506.27 377.97 44.74 o 31 1 -28 1174.62 1190.21 72.78 o 33 1 -28 642.19 656.62 89.72 o 35 1 -28 700.52 589.57 93.66 o 37 1 -28 195.42 193.24 92.68 o -8 2 -28 772.90 846.19 85.18 o -6 2 -28 406.51 532.42 75.04 o -4 2 -28 997.79 931.50 68.18 o -2 2 -28 1016.90 875.14 65.40 o 0 2 -28 2207.61 2015.79 114.13 o 2 2 -28 1946.37 1766.96 97.05 o 4 2 -28 120.76 -35.76 67.69 o 6 2 -28 3998.22 3927.46 181.32 o 8 2 -28 36.13 60.86 101.38 o 10 2 -28 3675.32 3707.53 144.24 o 12 2 -28 153.95 234.43 67.11 o 14 2 -28 3131.59 3298.55 131.65 o 16 2 -28 2295.01 2509.28 107.08 o 18 2 -28 697.67 827.26 79.41 o 20 2 -28 1712.44 1533.50 77.66 o 22 2 -28 324.65 309.23 46.57 o 24 2 -28 4721.24 4595.71 201.53 o 26 2 -28 711.98 674.63 78.08 o 28 2 -28 1643.36 1437.04 108.46 o 30 2 -28 912.28 793.66 102.53 o 32 2 -28 2252.27 2334.64 187.32 o 36 2 -28 1041.52 779.86 109.44 o -5 3 -28 688.88 814.85 77.46 o -3 3 -28 1309.57 1435.90 112.76 o -1 3 -28 191.27 260.16 74.39 o 1 3 -28 1638.26 1468.11 97.35 o 3 3 -28 159.69 20.60 90.96 o 5 3 -28 1000.93 836.51 94.22 o 7 3 -28 546.02 695.15 72.94 o 9 3 -28 1611.96 1688.56 108.67 o 11 3 -28 1485.04 1362.91 94.66 o 13 3 -28 463.21 375.40 63.80 o 15 3 -28 827.81 732.94 72.25 o 17 3 -28 772.61 700.38 71.55 o 19 3 -28 548.15 524.94 144.44 o 21 3 -28 126.64 30.43 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