#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:49:14 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241614.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_2241614 _cell_angle_alpha 65.520 _cell_angle_beta 79.600 _cell_angle_gamma 82.417 _cell_length_a 10.7061 _cell_length_b 12.2157 _cell_length_c 14.6159 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.7950 _cod_data_source_file wm5280Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.43 _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' 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 0 343.33 453.25 7.32 o 2 0 0 23909.22 24407.83 540.27 o 3 0 0 1178.00 1238.98 44.72 o 4 0 0 1448.70 1541.02 65.86 o 5 0 0 4246.21 3792.99 80.12 o 6 0 0 356.53 280.82 11.88 o 7 0 0 2419.87 2135.31 45.60 o 8 0 0 25.99 37.48 8.46 o 9 0 0 904.98 841.08 38.28 o 10 0 0 346.36 368.02 55.85 o 11 0 0 318.03 283.85 31.09 o 12 0 0 409.14 413.09 22.97 o 13 0 0 1.87 -5.46 6.96 o -13 1 0 213.61 263.27 22.93 o -12 1 0 40.79 40.99 13.41 o -11 1 0 82.11 84.92 11.78 o -10 1 0 493.23 506.84 22.80 o -9 1 0 145.89 136.45 11.83 o -8 1 0 1144.34 1096.81 39.17 o -7 1 0 1158.70 1040.30 37.24 o -6 1 0 520.97 488.68 16.48 o -5 1 0 4520.90 4124.24 250.50 o -4 1 0 1710.60 1598.41 49.06 o -3 1 0 662.67 751.28 18.68 o -2 1 0 1252.99 1249.72 24.45 o -1 1 0 10987.83 10682.70 140.90 o 0 1 0 91.53 96.99 3.88 o 1 1 0 32146.53 26802.09 661.29 o 2 1 0 370.42 363.33 8.38 o 3 1 0 3942.13 4090.48 61.39 o 4 1 0 6102.83 5921.93 130.21 o 5 1 0 274.59 234.12 16.38 o 6 1 0 7088.30 6605.66 124.83 o 7 1 0 730.87 558.34 22.56 o 8 1 0 2422.76 2512.31 69.76 o 9 1 0 358.47 354.22 23.74 o 10 1 0 591.15 511.83 41.13 o 11 1 0 1334.72 1178.50 44.33 o 12 1 0 96.70 97.26 11.60 o 13 1 0 199.24 208.37 20.18 o -12 2 0 170.15 177.20 23.27 o -11 2 0 181.51 180.03 25.82 o -10 2 0 52.80 47.69 17.06 o -9 2 0 1300.09 1229.98 34.55 o -8 2 0 60.72 63.32 5.97 o -7 2 0 2653.10 2408.86 66.88 o -6 2 0 62.82 74.02 8.34 o -5 2 0 8459.56 8445.32 307.13 o -4 2 0 1436.96 1397.02 37.48 o -3 2 0 2244.23 2152.53 31.43 o -2 2 0 215.97 296.50 8.39 o -1 2 0 1.21 48.63 32.03 o 0 2 0 484.99 632.01 16.21 o 1 2 0 1079.14 1307.39 50.78 o 2 2 0 5142.35 5824.13 169.82 o 3 2 0 11842.99 11082.71 219.81 o 4 2 0 1624.98 1836.14 54.48 o 5 2 0 4026.35 3760.94 62.62 o 6 2 0 0.59 7.52 3.12 o 7 2 0 1833.86 1874.05 51.30 o 8 2 0 76.71 81.84 11.04 o 9 2 0 648.39 616.27 31.47 o 10 2 0 570.65 466.76 38.35 o 11 2 0 124.32 113.19 12.92 o 12 2 0 278.41 288.25 29.98 o 13 2 0 16.35 16.81 6.66 o -12 3 0 71.57 83.97 16.65 o -11 3 0 258.43 275.63 20.97 o -10 3 0 1124.43 1133.66 38.87 o -9 3 0 723.98 710.58 26.99 o -8 3 0 625.58 637.20 32.55 o -7 3 0 87.85 106.10 11.63 o -6 3 0 1661.60 1493.95 44.78 o -5 3 0 32.77 51.32 8.31 o -4 3 0 3224.51 3155.24 54.59 o -3 3 0 2914.74 2892.88 45.94 o -2 3 0 252.47 237.66 8.39 o -1 3 0 18646.00 17960.75 304.96 o 0 3 0 663.61 793.68 17.79 o 1 3 0 7205.60 8367.62 611.52 o 2 3 0 3248.19 3382.51 71.34 o 3 3 0 3087.23 3039.15 70.99 o 4 3 0 13705.67 13799.65 249.01 o 5 3 0 696.33 794.62 25.79 o 6 3 0 4639.67 4495.72 96.73 o 7 3 0 54.59 63.80 7.83 o 8 3 0 36.87 38.61 11.02 o 9 3 0 209.31 186.89 13.64 o 10 3 0 8.75 -0.39 8.32 o 11 3 0 239.87 234.51 18.46 o 12 3 0 50.97 49.43 10.87 o 13 3 0 473.11 562.48 29.68 o -12 4 0 557.22 630.59 38.60 o -11 4 0 219.57 237.54 15.07 o -10 4 0 251.96 262.06 18.11 o -9 4 0 1312.97 1199.11 31.85 o -8 4 0 9.71 4.63 10.71 o -7 4 0 672.87 652.75 24.42 o -6 4 0 1788.25 1780.55 80.31 o -5 4 0 2160.35 1820.43 75.30 o -4 4 0 1821.16 1892.72 92.85 o -3 4 0 748.13 731.72 35.09 o -2 4 0 4802.60 4154.17 166.72 o -1 4 0 0.72 4.23 5.99 o 0 4 0 17465.19 18325.30 605.06 o 1 4 0 139.69 182.17 19.47 o 2 4 0 24314.54 31934.37 783.86 o 3 4 0 62.96 116.75 5.91 o 4 4 0 7199.01 6986.57 190.36 o 5 4 0 6516.75 6083.87 120.77 o 6 4 0 9.66 8.33 5.01 o 7 4 0 2459.21 2152.93 47.51 o 8 4 0 439.10 454.57 24.49 o 9 4 0 1330.29 1204.05 68.84 o 10 4 0 1130.53 990.49 38.33 o 11 4 0 279.85 280.77 21.97 o 12 4 0 434.40 419.58 30.08 o -11 5 0 213.96 238.32 13.98 o -10 5 0 668.93 633.56 28.33 o -9 5 0 41.90 32.94 6.21 o -8 5 0 781.92 729.81 27.91 o -7 5 0 2033.08 1843.67 56.43 o -6 5 0 2998.47 2741.34 78.82 o -5 5 0 6559.22 5001.37 157.17 o -4 5 0 278.11 236.72 15.28 o -3 5 0 5460.01 4599.55 341.25 o -2 5 0 699.57 727.20 26.01 o -1 5 0 15765.74 14365.83 362.88 o 0 5 0 935.43 984.43 46.16 o 1 5 0 6023.59 7694.95 533.84 o 2 5 0 3911.57 4929.68 108.10 o 3 5 0 654.08 911.50 39.16 o 4 5 0 2058.82 1885.28 71.95 o 5 5 0 803.39 644.30 41.82 o 6 5 0 2842.62 2642.74 148.98 o 7 5 0 135.11 113.12 18.46 o 8 5 0 1537.83 1416.40 68.47 o 9 5 0 734.67 660.86 44.03 o 10 5 0 639.42 484.09 36.01 o 11 5 0 365.78 359.72 35.17 o 12 5 0 3.45 9.13 7.13 o -11 6 0 265.14 280.62 13.54 o -10 6 0 32.75 41.32 7.64 o -9 6 0 369.44 300.78 21.85 o -8 6 0 0.59 4.15 4.46 o -7 6 0 2041.98 1917.20 47.55 o -6 6 0 2181.80 2014.83 47.52 o -5 6 0 1012.93 1003.57 40.57 o -4 6 0 439.26 322.13 28.04 o -3 6 0 103.13 82.98 13.16 o -2 6 0 1590.49 1421.32 64.54 o -1 6 0 71.23 67.18 11.66 o 0 6 0 6698.55 7435.16 207.02 o 1 6 0 1199.98 1371.07 116.42 o 2 6 0 1333.84 1574.63 156.36 o 3 6 0 3884.38 4175.29 138.50 o 4 6 0 131.68 124.54 12.43 o 5 6 0 3757.30 3327.88 155.98 o 6 6 0 249.82 229.07 25.08 o 7 6 0 568.51 546.73 75.84 o 8 6 0 35.95 22.57 11.47 o 9 6 0 94.37 81.62 16.10 o 10 6 0 400.21 369.11 32.23 o 11 6 0 7.23 15.80 9.29 o 12 6 0 210.13 228.71 17.96 o -10 7 0 456.83 538.55 20.21 o -9 7 0 340.23 349.90 16.46 o -8 7 0 944.68 921.86 26.71 o -7 7 0 633.17 593.25 24.31 o -6 7 0 1522.05 1423.52 39.60 o -5 7 0 22.17 14.40 5.64 o -4 7 0 454.20 468.92 42.48 o -3 7 0 475.92 371.99 31.11 o -2 7 0 1052.15 979.81 52.66 o -1 7 0 1396.97 1338.99 59.26 o 0 7 0 323.39 329.49 27.16 o 1 7 0 5187.51 6428.15 189.48 o 2 7 0 319.39 317.64 20.12 o 3 7 0 1380.86 1565.34 72.86 o 4 7 0 2067.42 2207.59 93.24 o 5 7 0 20.75 33.85 11.62 o 6 7 0 4474.41 4414.49 128.30 o 7 7 0 6.71 1.26 13.09 o 8 7 0 1334.64 1315.89 65.36 o 9 7 0 426.23 412.52 33.00 o 10 7 0 28.13 19.12 5.89 o 11 7 0 609.95 604.25 22.69 o -10 8 0 21.95 27.40 5.60 o -9 8 0 366.88 389.12 18.10 o -8 8 0 18.12 21.52 5.57 o -7 8 0 556.07 556.91 22.83 o -6 8 0 166.59 182.14 15.42 o -5 8 0 293.47 296.28 18.90 o -4 8 0 2848.90 2770.44 65.49 o -3 8 0 142.59 178.03 14.69 o -2 8 0 1799.11 1957.16 63.12 o -1 8 0 346.75 447.73 36.59 o 0 8 0 1006.66 1060.01 54.60 o 1 8 0 518.40 593.38 38.64 o 2 8 0 800.01 865.07 49.10 o 3 8 0 1112.33 1331.23 64.90 o 4 8 0 841.20 946.15 36.72 o 5 8 0 915.32 971.83 61.45 o 6 8 0 55.94 62.63 10.16 o 7 8 0 2612.90 2692.16 72.76 o 8 8 0 477.39 524.55 37.97 o 9 8 0 81.42 85.19 10.66 o 10 8 0 578.85 653.92 36.92 o 11 8 0 98.95 146.11 12.72 o -9 9 0 2.86 13.16 4.80 o -8 9 0 669.67 757.06 21.73 o -7 9 0 705.33 701.45 23.13 o -6 9 0 470.59 520.68 24.89 o -5 9 0 3272.16 3244.03 71.29 o -4 9 0 381.67 411.92 18.26 o -3 9 0 5453.57 6100.05 169.14 o -2 9 0 64.17 78.72 14.46 o -1 9 0 2483.46 2815.77 88.89 o 0 9 0 317.27 321.06 17.93 o 1 9 0 388.49 476.03 28.94 o 2 9 0 876.04 966.73 39.61 o 3 9 0 396.89 364.90 18.53 o 4 9 0 1274.60 1445.36 34.63 o 5 9 0 84.17 81.18 8.84 o 6 9 0 2033.34 2091.25 50.01 o 7 9 0 695.28 698.60 25.17 o 8 9 0 446.29 471.72 19.00 o 9 9 0 686.48 647.15 27.06 o 10 9 0 143.34 144.70 13.78 o -8 10 0 12.78 8.13 3.22 o -7 10 0 606.81 722.50 19.98 o -6 10 0 505.94 505.16 25.27 o -5 10 0 292.52 321.48 21.25 o -4 10 0 1161.47 1347.83 57.90 o -3 10 0 286.48 311.57 22.34 o -2 10 0 1890.73 2109.90 92.91 o -1 10 0 504.00 586.36 30.30 o 0 10 0 500.39 592.58 36.56 o 1 10 0 1101.05 1122.82 41.15 o 2 10 0 206.21 247.27 20.21 o 3 10 0 2481.61 2615.12 72.08 o 4 10 0 12.45 19.03 5.20 o 5 10 0 858.30 920.70 48.09 o 6 10 0 50.98 47.28 6.81 o 7 10 0 637.63 644.99 21.96 o 8 10 0 376.68 334.08 13.95 o 9 10 0 41.68 32.14 7.38 o -7 11 0 209.07 236.71 17.28 o -6 11 0 330.67 372.72 28.31 o -5 11 0 129.66 150.16 17.40 o -4 11 0 67.27 86.40 10.73 o -3 11 0 116.61 142.28 13.61 o -2 11 0 73.99 63.42 15.20 o -1 11 0 281.55 324.44 30.52 o 0 11 0 913.31 804.66 52.37 o 1 11 0 1465.77 1505.22 46.86 o 2 11 0 863.10 872.95 45.20 o 3 11 0 639.94 647.06 29.18 o 4 11 0 329.08 335.06 19.66 o 5 11 0 14.37 25.27 5.97 o 6 11 0 209.28 191.07 12.64 o 7 11 0 70.67 74.96 7.85 o 8 11 0 129.91 109.42 7.79 o -6 12 0 508.78 502.07 23.11 o -5 12 0 357.36 381.03 23.57 o -4 12 0 1325.28 790.51 635.60 o -3 12 0 2.67 5.50 4.03 o -2 12 0 764.96 812.07 43.48 o -1 12 0 504.52 457.44 32.43 o 0 12 0 343.83 348.41 28.78 o 1 12 0 806.45 763.08 53.47 o 2 12 0 438.95 439.61 21.55 o 3 12 0 549.03 516.86 23.02 o 4 12 0 3.46 3.02 5.84 o 5 12 0 411.47 399.71 26.35 o 6 12 0 123.68 113.27 13.05 o 7 12 0 563.59 550.24 25.38 o -3 13 0 1323.52 1241.66 45.16 o -2 13 0 4.21 0.70 2.98 o -1 13 0 521.96 520.13 19.05 o 0 13 0 476.31 445.70 27.39 o 1 13 0 149.62 135.08 14.85 o 2 13 0 1126.46 1065.01 55.56 o 3 13 0 21.79 27.95 4.84 o 4 13 0 642.27 645.37 29.93 o 5 13 0 53.08 56.66 7.72 o -4 -13 1 612.41 599.55 25.65 o -3 -13 1 3.12 2.11 4.11 o -2 -13 1 550.39 545.10 18.26 o -1 -13 1 94.52 96.28 11.20 o 0 -13 1 399.74 381.32 22.97 o 1 -13 1 178.73 185.73 15.14 o 2 -13 1 196.65 179.47 13.73 o -6 -12 1 118.88 98.70 10.73 o -5 -12 1 465.17 475.01 26.95 o -4 -12 1 23.28 12.61 4.17 o -3 -12 1 501.62 530.37 21.90 o -2 -12 1 158.23 160.88 12.08 o -1 -12 1 171.65 181.66 13.13 o 0 -12 1 295.04 283.81 24.59 o 1 -12 1 146.46 132.87 17.12 o 2 -12 1 287.89 314.72 18.63 o 3 -12 1 17.16 12.21 4.70 o 4 -12 1 395.28 220.85 178.68 o 5 -12 1 46.55 60.96 8.56 o -8 -11 1 550.84 629.09 25.80 o -7 -11 1 144.78 141.40 9.51 o -6 -11 1 532.13 557.70 21.97 o -5 -11 1 16.93 18.92 5.12 o -4 -11 1 643.81 704.49 34.60 o -3 -11 1 97.10 99.90 11.48 o -2 -11 1 1039.04 1120.78 40.17 o -1 -11 1 1739.72 1782.63 132.72 o 0 -11 1 49.50 55.72 13.50 o 1 -11 1 1218.16 1198.76 60.99 o 2 -11 1 25.33 25.02 12.13 o 3 -11 1 1666.64 1755.45 74.72 o 4 -11 1 335.17 444.36 30.95 o 5 -11 1 622.64 556.57 34.40 o 6 -11 1 123.75 156.87 16.36 o 7 -11 1 113.10 106.94 10.55 o -9 -10 1 182.95 198.94 14.62 o -8 -10 1 476.66 474.06 32.54 o -7 -10 1 337.46 348.58 14.81 o -6 -10 1 23.92 21.07 4.94 o -5 -10 1 326.63 341.97 16.23 o -4 -10 1 234.24 245.25 14.22 o -3 -10 1 551.50 559.39 28.24 o -2 -10 1 3055.91 3051.47 80.53 o -1 -10 1 345.91 333.21 22.01 o 0 -10 1 2039.12 2227.74 256.08 o 1 -10 1 66.71 65.44 15.94 o 2 -10 1 2137.39 2240.78 96.00 o 3 -10 1 262.93 304.98 28.53 o 4 -10 1 1322.76 1578.51 51.71 o 5 -10 1 389.84 426.51 23.01 o 6 -10 1 375.08 394.92 20.73 o 7 -10 1 274.68 288.36 11.19 o 8 -10 1 24.00 43.95 8.20 o -10 -9 1 33.10 25.40 6.29 o -9 -9 1 253.73 249.03 20.41 o -8 -9 1 175.47 156.17 10.25 o -7 -9 1 336.45 331.72 16.26 o -6 -9 1 686.16 649.88 24.19 o -5 -9 1 16.63 23.05 5.75 o -4 -9 1 1301.38 1311.10 51.55 o -3 -9 1 771.18 807.40 34.57 o -2 -9 1 825.85 824.06 36.28 o -1 -9 1 107.48 114.82 14.76 o 0 -9 1 769.93 837.26 37.37 o 1 -9 1 117.50 133.30 22.46 o 2 -9 1 63.08 72.78 17.62 o 3 -9 1 149.76 162.49 17.20 o 4 -9 1 206.93 239.36 16.18 o 5 -9 1 372.34 424.13 32.32 o 6 -9 1 124.33 128.98 14.73 o 7 -9 1 31.46 32.63 6.90 o 8 -9 1 447.42 512.85 16.73 o 9 -9 1 92.94 114.64 11.61 o -10 -8 1 392.87 394.60 25.48 o -9 -8 1 179.89 191.49 11.27 o -8 -8 1 515.10 515.54 20.62 o -7 -8 1 1852.76 1722.28 69.54 o -6 -8 1 64.13 52.66 7.87 o -5 -8 1 5316.61 5425.04 112.33 o -4 -8 1 32.68 25.88 5.82 o -3 -8 1 2019.03 2217.88 61.62 o -2 -8 1 60.45 120.01 62.45 o -1 -8 1 1177.57 1236.94 45.92 o 0 -8 1 35.70 64.34 10.20 o 1 -8 1 23.86 28.63 10.00 o 2 -8 1 1061.23 1280.76 88.90 o 3 -8 1 447.37 485.22 25.58 o 4 -8 1 2122.78 2179.55 68.10 o 5 -8 1 465.76 486.71 24.14 o 6 -8 1 590.66 624.45 27.92 o 7 -8 1 441.16 437.30 23.09 o 8 -8 1 4.02 11.41 4.80 o 9 -8 1 530.42 578.76 18.15 o 10 -8 1 5.97 8.46 4.16 o -11 -7 1 667.98 710.62 22.67 o -10 -7 1 5.07 1.13 4.51 o -9 -7 1 1152.51 1023.23 38.12 o -8 -7 1 344.30 316.32 21.19 o -7 -7 1 18.46 18.86 16.82 o -6 -7 1 651.98 677.35 44.73 o -5 -7 1 339.85 338.86 25.24 o -4 -7 1 5465.76 6079.62 191.42 o -3 -7 1 2334.21 2796.54 105.67 o -2 -7 1 273.33 363.79 31.34 o -1 -7 1 2005.12 1961.86 81.88 o 0 -7 1 202.98 205.01 22.21 o 1 -7 1 3215.34 3412.94 172.76 o 2 -7 1 278.55 219.52 16.59 o 3 -7 1 5946.14 5234.90 166.15 o 4 -7 1 1001.45 1020.45 30.32 o 5 -7 1 3672.81 3395.83 76.64 o 6 -7 1 722.20 685.30 30.48 o 7 -7 1 668.89 617.01 25.14 o 8 -7 1 891.50 832.83 32.74 o 9 -7 1 34.08 48.96 7.98 o 10 -7 1 620.49 695.86 29.20 o -11 -6 1 25.85 36.09 6.23 o -10 -6 1 493.14 512.52 24.62 o -9 -6 1 419.82 410.39 26.12 o -8 -6 1 251.50 235.25 26.32 o -7 -6 1 302.00 292.90 43.84 o -6 -6 1 442.33 450.06 25.20 o -5 -6 1 347.83 392.65 18.62 o -4 -6 1 697.23 617.56 69.88 o -3 -6 1 1870.46 2204.72 109.34 o -2 -6 1 6238.25 7252.65 305.33 o -1 -6 1 1438.77 1845.14 76.41 o 0 -6 1 5634.04 4789.06 147.50 o 1 -6 1 124.43 111.08 15.45 o 2 -6 1 8944.74 6896.50 350.99 o 3 -6 1 1290.62 1122.03 38.51 o 4 -6 1 1883.80 1447.34 66.67 o 5 -6 1 590.71 544.54 25.25 o 6 -6 1 294.21 263.64 18.46 o 7 -6 1 1869.22 1673.55 46.95 o 8 -6 1 5.01 2.39 4.90 o 9 -6 1 828.15 835.67 24.24 o 10 -6 1 160.64 181.25 13.19 o 11 -6 1 521.50 573.49 23.96 o -12 -5 1 8.11 12.62 6.42 o -11 -5 1 332.29 319.27 17.70 o -10 -5 1 188.12 184.50 15.31 o -9 -5 1 448.68 414.77 34.13 o -8 -5 1 4255.91 3210.15 117.86 o -7 -5 1 169.46 152.60 21.65 o -6 -5 1 874.13 796.03 59.58 o -5 -5 1 87.97 89.25 9.85 o -4 -5 1 100.06 40.76 10.05 o -3 -5 1 3740.46 5179.16 337.45 o -2 -5 1 49.59 106.54 22.18 o -1 -5 1 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