#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241075.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_2241075 _cell_angle_alpha 112.750 _cell_angle_beta 95.580 _cell_angle_gamma 98.510 _cell_length_a 10.0340 _cell_length_b 10.0700 _cell_length_c 12.1240 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.7258 _cod_data_source_file wm5217Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SPACE GROUP P-1 WITH TMIN 0.6552 AND TMAX 0.8186' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.17 _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' 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 1 0 0 14037.06 15554.33 141.64 o 2 0 0 8782.21 8907.91 809.97 o 3 0 0 80.63 87.90 41.83 o 4 0 0 940.55 889.26 32.33 o 5 0 0 7987.35 8112.04 54.71 o 6 0 0 2463.85 2137.29 336.14 o 7 0 0 3815.96 3968.91 152.73 o 8 0 0 1570.93 1694.36 26.70 o 9 0 0 208.29 227.12 29.51 o 10 0 0 253.05 260.27 31.31 o 11 0 0 239.38 213.68 23.89 o 12 0 0 285.20 299.73 31.07 o 13 0 0 453.58 421.48 42.88 o -13 1 0 12.52 23.93 38.54 o -12 1 0 41.15 26.77 30.32 o -11 1 0 26.37 46.33 26.57 o -10 1 0 15.68 14.62 24.60 o -9 1 0 90.07 108.11 24.10 o -8 1 0 595.09 647.11 29.62 o -7 1 0 2951.70 2965.12 69.10 o -6 1 0 2122.82 1942.82 481.64 o -5 1 0 47.78 55.69 20.61 o -4 1 0 1817.21 1783.44 51.05 o -3 1 0 6059.12 6579.90 314.44 o -2 1 0 7463.59 6761.67 1818.52 o -1 1 0 5875.43 6395.96 252.21 o 1 1 0 14488.65 15272.26 138.25 o 2 1 0 3125.59 3502.81 80.37 o 3 1 0 14291.69 15475.62 91.98 o 4 1 0 892.31 802.01 28.15 o 5 1 0 1598.10 1579.81 32.31 o 6 1 0 6642.73 6900.64 48.52 o 7 1 0 2832.31 2978.47 97.64 o 8 1 0 2389.54 2583.13 47.93 o 9 1 0 297.15 315.98 30.13 o 10 1 0 309.29 331.95 46.45 o 11 1 0 1121.84 1238.44 37.72 o 12 1 0 232.24 227.27 32.48 o 13 1 0 976.98 745.99 77.32 o -13 2 0 0.46 5.50 31.36 o -12 2 0 123.10 134.30 34.59 o -11 2 0 62.52 62.53 40.11 o -10 2 0 102.55 129.35 29.44 o -9 2 0 11.05 8.52 28.21 o -8 2 0 5.58 11.60 19.55 o -7 2 0 228.07 209.64 22.10 o -6 2 0 124.64 151.35 26.73 o -5 2 0 892.24 883.85 25.97 o -4 2 0 1277.57 1404.37 48.93 o -3 2 0 838.01 911.18 37.04 o -2 2 0 30333.64 32266.90 1389.75 o -1 2 0 6569.56 6281.46 160.36 o 1 2 0 719.19 728.82 83.47 o 2 2 0 1486.90 1588.37 74.05 o 3 2 0 37.13 52.10 23.73 o 4 2 0 5574.40 5853.22 65.73 o 5 2 0 1908.44 2024.95 37.57 o 6 2 0 2765.19 2971.60 132.90 o 7 2 0 2923.26 3045.01 110.39 o 8 2 0 733.66 769.25 27.56 o 9 2 0 373.66 405.29 31.58 o 10 2 0 354.08 377.43 33.87 o 11 2 0 642.89 568.17 112.86 o 12 2 0 928.63 871.95 36.13 o -13 3 0 113.34 81.15 39.69 o -12 3 0 328.59 267.32 29.34 o -11 3 0 491.48 527.03 32.83 o -10 3 0 400.31 403.67 38.26 o -9 3 0 143.44 137.39 25.87 o -8 3 0 64.43 64.11 22.50 o -7 3 0 0.72 -9.13 25.40 o -6 3 0 1157.21 1171.36 43.63 o -5 3 0 7091.95 6204.80 1544.45 o -4 3 0 2453.09 2424.02 40.36 o -3 3 0 1.28 7.76 19.46 o -2 3 0 718.72 651.95 35.02 o -1 3 0 2392.21 2307.11 68.39 o 1 3 0 7939.83 8605.72 857.24 o 2 3 0 98.16 98.75 26.83 o 3 3 0 88.44 81.36 26.85 o 4 3 0 30.91 38.81 22.49 o 5 3 0 1233.60 1296.03 32.05 o 6 3 0 51.58 62.98 21.10 o 7 3 0 183.52 198.25 24.58 o 8 3 0 87.16 87.69 25.96 o 9 3 0 1.86 -5.90 32.48 o 10 3 0 945.41 973.28 59.53 o 11 3 0 132.26 112.50 37.95 o 12 3 0 102.10 95.62 43.06 o -13 4 0 412.52 332.32 34.95 o -12 4 0 529.24 458.11 26.35 o -11 4 0 566.35 478.03 47.13 o -10 4 0 85.13 96.12 25.07 o -9 4 0 5.00 -1.98 28.86 o -8 4 0 396.87 461.46 60.64 o -7 4 0 2154.43 2301.42 88.82 o -6 4 0 452.94 408.14 22.54 o -5 4 0 4404.68 4581.92 139.12 o -4 4 0 160.72 137.62 21.60 o -3 4 0 7106.31 6539.92 469.67 o -2 4 0 3612.33 3617.07 220.59 o -1 4 0 837.13 818.03 59.21 o 1 4 0 2666.59 2861.47 317.49 o 2 4 0 6525.69 6831.71 684.69 o 3 4 0 740.27 783.34 76.24 o 4 4 0 800.11 759.26 53.60 o 5 4 0 978.51 1008.74 49.45 o 6 4 0 364.24 385.05 35.04 o 7 4 0 438.11 517.41 32.08 o 8 4 0 307.08 334.21 34.21 o 9 4 0 263.78 278.64 30.12 o 10 4 0 52.57 39.04 31.26 o 11 4 0 16.06 31.31 33.97 o -13 5 0 247.13 222.44 48.81 o -12 5 0 398.65 367.07 31.68 o -11 5 0 493.54 521.72 35.11 o -10 5 0 1318.33 1310.54 36.45 o -9 5 0 325.48 343.44 25.80 o -8 5 0 996.01 1075.66 27.38 o -7 5 0 266.97 300.20 21.68 o -6 5 0 2295.63 2463.25 79.25 o -5 5 0 4121.95 4350.11 127.57 o -4 5 0 2347.66 2169.97 68.56 o -3 5 0 80.13 77.44 18.72 o -2 5 0 1159.35 1160.94 89.20 o -1 5 0 577.14 570.79 41.02 o 1 5 0 6775.01 6740.70 331.08 o 2 5 0 3239.67 3404.22 192.94 o 3 5 0 3495.09 3678.98 201.96 o 4 5 0 384.85 409.24 31.13 o 5 5 0 871.73 996.57 40.17 o 6 5 0 1713.23 1901.45 126.13 o 7 5 0 1277.70 1561.06 46.75 o 8 5 0 2753.38 2805.24 40.72 o 9 5 0 521.69 552.06 39.01 o 10 5 0 52.72 19.24 40.28 o 11 5 0 50.30 -5.60 45.41 o -13 6 0 405.54 262.90 28.15 o -12 6 0 546.91 426.47 46.57 o -11 6 0 305.64 281.91 35.72 o -10 6 0 102.95 104.92 24.06 o -9 6 0 147.46 180.80 26.73 o -8 6 0 1741.33 1932.22 41.32 o -7 6 0 1114.82 1212.79 31.16 o -6 6 0 1233.19 1300.58 59.16 o -5 6 0 21.35 33.15 22.69 o -4 6 0 0.89 3.86 19.46 o -3 6 0 222.06 211.11 21.12 o -2 6 0 707.39 715.02 53.19 o -1 6 0 2030.53 1964.70 48.19 o 1 6 0 2523.94 2404.36 98.79 o 2 6 0 768.01 827.59 44.61 o 3 6 0 615.38 643.76 38.33 o 4 6 0 928.92 1046.12 38.77 o 5 6 0 1635.77 1766.33 67.46 o 6 6 0 2055.93 2261.59 126.19 o 7 6 0 1199.80 1319.02 40.20 o 8 6 0 862.51 942.65 68.78 o 9 6 0 871.74 946.65 44.00 o 10 6 0 140.74 98.87 37.47 o -12 7 0 3.16 22.34 34.25 o -11 7 0 105.37 132.65 32.03 o -10 7 0 83.47 69.66 23.18 o -9 7 0 127.15 138.33 22.68 o -8 7 0 216.12 241.29 27.53 o -7 7 0 240.19 232.01 23.06 o -6 7 0 632.13 711.05 40.30 o -5 7 0 692.92 718.75 39.96 o -4 7 0 71.40 74.52 25.14 o -3 7 0 273.08 290.82 28.96 o -2 7 0 24.86 35.12 26.62 o -1 7 0 410.13 405.00 40.86 o 2 7 0 549.77 544.17 48.94 o 3 7 0 273.77 268.94 40.47 o 4 7 0 418.51 440.21 38.77 o 5 7 0 1059.04 1104.07 54.17 o 6 7 0 762.47 770.93 39.44 o 7 7 0 777.50 809.71 98.86 o 8 7 0 599.45 607.90 42.89 o 9 7 0 150.84 86.57 44.13 o -12 8 0 1.46 19.66 32.30 o -11 8 0 8.91 7.44 30.40 o -10 8 0 155.35 138.09 25.64 o -9 8 0 0.59 13.00 25.94 o -8 8 0 273.28 358.72 25.86 o -7 8 0 491.13 494.82 25.64 o -6 8 0 273.75 273.27 34.69 o -5 8 0 5.85 7.91 35.01 o -4 8 0 136.04 138.10 30.53 o -3 8 0 10.21 48.83 41.99 o -2 8 0 210.98 241.29 42.47 o -1 8 0 446.16 459.23 30.30 o 0 8 0 857.25 884.98 45.84 o 3 8 0 214.80 233.80 51.53 o 4 8 0 55.62 72.70 44.05 o 5 8 0 206.48 190.50 40.07 o 6 8 0 256.60 284.25 40.92 o 7 8 0 18.68 18.62 40.97 o 8 8 0 36.52 44.32 43.68 o -11 9 0 228.13 175.80 33.66 o -10 9 0 98.54 93.31 27.83 o -9 9 0 6.48 22.90 32.65 o -8 9 0 1.35 26.92 26.37 o -7 9 0 45.40 34.95 39.01 o -6 9 0 114.43 108.63 39.17 o -5 9 0 375.43 322.90 44.45 o -4 9 0 47.33 51.30 32.16 o -3 9 0 60.94 68.48 45.81 o -2 9 0 31.69 71.46 44.74 o -1 9 0 111.65 98.93 31.50 o 0 9 0 28.81 18.53 44.54 o 4 9 0 278.85 214.33 60.96 o 5 9 0 16.95 7.72 49.32 o 6 9 0 15.11 24.24 50.99 o 7 9 0 0.44 4.18 44.92 o -10 10 0 548.65 482.26 39.89 o -9 10 0 179.14 168.98 44.03 o -8 10 0 104.19 89.56 40.93 o -7 10 0 207.28 212.13 43.75 o -6 10 0 290.38 262.48 51.34 o -4 10 0 549.55 553.11 38.85 o -3 10 0 215.79 262.83 49.46 o -2 10 0 336.32 329.70 35.12 o -1 10 0 11.31 35.07 33.66 o 0 10 0 195.27 155.82 35.60 o 1 10 0 218.66 215.77 48.90 o 5 10 0 0.40 6.05 86.50 o 6 10 0 32.44 3.77 62.44 o -9 11 0 167.60 98.18 47.89 o -8 11 0 256.78 177.99 54.63 o -7 11 0 467.03 417.52 65.29 o -4 11 0 480.66 580.24 54.72 o -3 11 0 251.82 260.21 52.78 o -2 11 0 59.72 95.10 50.02 o -1 11 0 156.69 163.60 52.09 o 0 11 0 241.14 252.60 53.44 o 1 11 0 707.10 813.13 60.00 o 2 11 0 111.84 73.53 42.88 o 3 11 0 70.34 58.45 62.38 o -4 12 0 277.08 282.36 58.55 o -3 12 0 380.99 234.86 41.88 o -2 12 0 198.06 253.14 56.71 o -1 12 0 267.47 106.76 42.21 o 0 12 0 559.40 610.05 64.65 o 1 12 0 321.34 296.93 63.45 o -2 -12 1 376.18 220.47 45.23 o -1 -12 1 270.56 249.33 61.13 o 0 -12 1 132.92 133.20 57.30 o 1 -12 1 0.08 4.62 54.59 o 2 -12 1 95.92 130.19 54.87 o 3 -12 1 3.98 11.54 54.52 o 4 -12 1 1.98 12.00 38.03 o 7 -12 1 24.64 19.83 91.91 o -3 -11 1 664.61 695.91 60.36 o -2 -11 1 220.62 260.51 54.95 o -1 -11 1 660.29 672.63 54.13 o 0 -11 1 326.27 449.00 51.12 o 1 -11 1 80.15 29.79 49.36 o 2 -11 1 7.51 10.67 47.80 o 3 -11 1 211.06 247.67 50.74 o 4 -11 1 232.97 257.45 38.97 o 6 -11 1 60.60 57.64 56.99 o 7 -11 1 29.17 46.18 49.00 o 8 -11 1 18.21 8.31 42.61 o 9 -11 1 34.84 24.14 51.72 o -6 -10 1 260.14 69.38 56.70 o -5 -10 1 283.57 195.93 65.05 o -2 -10 1 1042.25 1130.69 54.70 o -1 -10 1 750.07 875.74 50.79 o 0 -10 1 2310.12 2447.87 48.49 o 1 -10 1 631.13 705.94 48.19 o 2 -10 1 1063.55 1143.55 51.40 o 3 -10 1 738.65 883.47 49.59 o 4 -10 1 576.12 653.18 38.49 o 5 -10 1 1099.85 1054.94 55.35 o 6 -10 1 813.18 813.18 49.53 o 7 -10 1 296.10 263.16 42.92 o 8 -10 1 99.60 106.01 40.63 o 9 -10 1 21.76 39.51 34.35 o 10 -10 1 351.20 299.37 38.90 o -7 -9 1 43.19 34.65 42.93 o -6 -9 1 270.72 256.79 43.20 o -5 -9 1 75.01 59.47 47.82 o -4 -9 1 1760.66 1859.87 61.34 o -3 -9 1 1419.97 1514.99 71.90 o -1 -9 1 1259.81 1341.87 49.69 o 0 -9 1 835.48 799.40 46.48 o 1 -9 1 472.61 478.17 44.15 o 2 -9 1 841.89 973.34 49.13 o 3 -9 1 2399.19 2622.68 46.94 o 4 -9 1 3076.57 3389.57 188.48 o 5 -9 1 1517.60 1582.03 182.97 o 6 -9 1 770.84 819.04 85.23 o 7 -9 1 386.25 401.77 30.30 o 8 -9 1 475.64 476.27 32.42 o 9 -9 1 309.75 346.77 29.04 o 10 -9 1 182.30 212.45 34.59 o 11 -9 1 304.52 245.81 37.54 o -9 -8 1 3.38 30.24 62.30 o -8 -8 1 0.54 5.28 41.55 o -7 -8 1 85.65 87.86 39.56 o -6 -8 1 0.35 -14.38 36.99 o -5 -8 1 47.06 48.99 39.39 o -4 -8 1 149.87 205.57 41.78 o -3 -8 1 1797.21 2020.01 97.20 o -2 -8 1 70.47 60.72 48.65 o 0 -8 1 26.40 28.10 39.92 o 1 -8 1 352.87 368.42 40.73 o 2 -8 1 1792.60 1852.65 48.34 o 3 -8 1 705.78 745.25 41.54 o 4 -8 1 1028.48 1201.82 71.96 o 5 -8 1 547.74 612.16 41.87 o 6 -8 1 336.99 333.92 25.05 o 7 -8 1 750.61 758.98 29.83 o 8 -8 1 269.15 284.54 25.70 o 9 -8 1 344.13 340.02 30.17 o 10 -8 1 665.22 626.21 46.07 o 11 -8 1 341.61 298.02 34.99 o 12 -8 1 72.52 74.48 31.29 o -10 -7 1 102.52 65.95 45.84 o -9 -7 1 68.62 39.27 42.68 o -8 -7 1 600.00 674.54 41.07 o -7 -7 1 233.88 249.88 37.37 o -6 -7 1 1291.05 1370.24 55.01 o -5 -7 1 398.96 405.03 34.38 o -4 -7 1 129.94 144.55 32.49 o -3 -7 1 22.59 32.98 33.36 o -2 -7 1 35.11 37.67 37.71 o -1 -7 1 404.79 486.33 53.09 o 0 -7 1 140.57 115.06 38.74 o 1 -7 1 983.27 1024.72 32.90 o 2 -7 1 29.74 29.51 32.34 o 3 -7 1 954.95 989.48 60.77 o 4 -7 1 341.86 371.41 37.88 o 5 -7 1 78.29 96.60 24.20 o 6 -7 1 369.91 376.41 25.87 o 7 -7 1 1.83 9.05 25.52 o 8 -7 1 906.62 965.56 29.55 o 9 -7 1 588.93 658.83 29.02 o 10 -7 1 2337.13 2489.10 79.27 o 11 -7 1 111.76 140.20 31.84 o 12 -7 1 43.43 27.09 25.65 o -10 -6 1 202.79 190.76 43.27 o -9 -6 1 357.84 359.76 34.66 o -8 -6 1 1139.98 1269.10 57.85 o -7 -6 1 1646.23 1678.56 35.48 o -6 -6 1 462.24 528.01 45.69 o -5 -6 1 2814.35 3142.47 203.25 o -4 -6 1 65.65 58.32 33.27 o -3 -6 1 2128.17 2522.39 254.08 o -2 -6 1 3118.84 3623.23 510.10 o -1 -6 1 3843.89 4359.25 567.54 o 0 -6 1 5603.93 5474.65 57.24 o 1 -6 1 172.28 155.98 28.04 o 2 -6 1 465.64 490.13 30.70 o 3 -6 1 101.24 128.71 19.46 o 4 -6 1 448.13 429.67 23.55 o 5 -6 1 1849.59 1835.58 35.79 o 6 -6 1 321.23 347.33 25.35 o 7 -6 1 57.87 63.68 20.54 o 8 -6 1 29.60 33.07 25.67 o 9 -6 1 7.33 15.44 25.63 o 10 -6 1 112.35 108.35 21.21 o 11 -6 1 4.53 12.88 24.81 o 12 -6 1 53.55 60.30 31.16 o 13 -6 1 29.80 16.31 26.22 o -11 -5 1 57.71 34.71 43.64 o -10 -5 1 114.67 132.74 40.55 o -9 -5 1 996.31 1041.02 34.14 o -8 -5 1 1181.09 1325.93 84.84 o -7 -5 1 1349.98 1540.85 36.71 o -6 -5 1 1215.61 1365.21 68.87 o -5 -5 1 1332.02 1573.73 86.46 o -4 -5 1 2290.41 2560.07 191.03 o -3 -5 1 2298.24 2488.47 274.29 o -2 -5 1 7106.34 6927.73 105.54 o -1 -5 1 2353.83 2334.32 159.94 o 0 -5 1 3759.16 3342.96 70.80 o 1 -5 1 11761.59 11274.19 649.48 o 2 -5 1 4940.96 4783.48 310.71 o 3 -5 1 5355.42 5333.30 214.92 o 4 -5 1 754.14 743.53 50.56 o 5 -5 1 2232.84 2138.15 29.52 o 6 -5 1 6850.55 7131.57 311.90 o 7 -5 1 567.86 602.22 24.26 o 8 -5 1 3233.79 3540.71 104.36 o 9 -5 1 59.65 59.62 23.92 o 10 -5 1 302.26 324.66 32.52 o 11 -5 1 336.14 323.84 25.65 o 12 -5 1 298.01 307.57 37.69 o 13 -5 1 197.89 188.40 39.34 o -12 -4 1 18.55 28.70 31.71 o -11 -4 1 21.74 9.25 32.59 o -10 -4 1 140.02 156.98 29.97 o -9 -4 1 373.99 405.78 34.90 o -8 -4 1 2375.10 2431.66 101.72 o -7 -4 1 66.58 57.73 21.74 o -6 -4 1 2269.73 2425.09 136.52 o -5 -4 1 81.31 86.80 28.81 o -4 -4 1 438.21 444.69 33.26 o -3 -4 1 3665.19 4056.50 420.48 o -2 -4 1 5164.66 5331.85 262.16 o -1 -4 1 16406.51 16164.43 494.49 o 0 -4 1 3208.66 2626.49 222.52 o 1 -4 1 1219.01 1109.75 29.95 o 2 -4 1 726.54 675.21 22.50 o 3 -4 1 2311.97 2147.04 165.02 o 4 -4 1 11957.43 11222.49 62.19 o 5 -4 1 10791.13 11099.55 426.61 o 6 -4 1 3644.67 3823.72 177.56 o 7 -4 1 1200.38 1173.18 35.58 o 8 -4 1 1068.68 1163.15 77.55 o 9 -4 1 2017.49 2024.83 252.96 o 10 -4 1 810.09 773.95 24.29 o 11 -4 1 1616.40 1669.65 42.05 o 12 -4 1 782.42 711.50 51.36 o 13 -4 1 427.45 282.81 38.73 o -12 -3 1 0.02 15.27 42.05 o -11 -3 1 26.22 43.84 38.42 o -10 -3 1 9.56 27.43 28.08 o -9 -3 1 227.74 294.45 26.90 o -8 -3 1 163.37 142.51 26.17 o -7 -3 1 1.75 2.35 23.99 o -6 -3 1 218.40 229.59 24.06 o -5 -3 1 9.62 19.54 20.56 o -4 -3 1 1.68 7.52 24.64 o -3 -3 1 5477.94 5339.54 70.60 o -2 -3 1 5242.84 5238.04 292.89 o -1 -3 1 720.80 734.23 38.23 o 0 -3 1 157.41 149.14 35.76 o 1 -3 1 1006.13 946.84 48.29 o 2 -3 1 2717.43 2433.44 31.03 o 3 -3 1 4679.08 4518.23 66.12 o 4 -3 1 260.81 209.59 20.49 o 5 -3 1 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