#------------------------------------------------------------------------------ #$Date: 2018-11-10 05:39:06 +0200 (Sat, 10 Nov 2018) $ #$Revision: 211893 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242731.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242731 _cell_angle_alpha 90.000 _cell_angle_beta 120.627 _cell_angle_gamma 90.000 _cell_length_a 21.1138 _cell_length_b 12.3635 _cell_length_c 13.1909 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7684 _cod_data_source_file hb7785IIsup3.hkl _cod_data_source_block II _shelx_title ' 0848' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.68 _shelx_f_squared_multiplier 1.000 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' '-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 4 0 0 7.17 31.18 8.34 o 6 0 0 1348.17 1233.20 42.80 o 8 0 0 15.97 18.00 10.28 o 10 0 0 2010.03 2062.07 50.68 o 12 0 0 5712.76 5571.74 165.15 o 14 0 0 800.76 794.36 44.38 o 16 0 0 976.28 961.06 40.23 o 18 0 0 1449.42 1472.01 56.06 o 20 0 0 731.19 754.29 43.67 o 22 0 0 100.40 112.60 37.83 o 3 1 0 27629.65 23169.68 518.69 o 5 1 0 156.44 248.96 8.85 o 7 1 0 219.38 223.76 9.05 o 9 1 0 116.53 180.44 9.07 o 11 1 0 75.34 55.54 7.48 o 13 1 0 74.83 81.01 10.62 o 15 1 0 242.65 261.07 19.12 o 17 1 0 116.59 76.86 11.85 o 19 1 0 3.20 8.70 11.17 o 21 1 0 10.50 -1.07 21.81 o 23 1 0 92.27 71.57 32.28 o 2 2 0 279.64 214.58 9.77 o 4 2 0 1158.15 991.32 25.38 o 6 2 0 3313.28 3313.23 60.41 o 8 2 0 865.50 811.59 25.95 o 10 2 0 282.99 347.17 13.46 o 12 2 0 3381.93 3403.71 73.08 o 14 2 0 2.37 8.39 9.32 o 16 2 0 1378.79 1601.15 45.78 o 18 2 0 22.64 15.06 12.02 o 20 2 0 991.18 905.65 67.19 o 22 2 0 3.30 29.81 31.51 o 1 3 0 30924.68 26464.87 388.19 o 3 3 0 15208.77 13968.88 297.79 o 5 3 0 580.16 608.83 20.78 o 7 3 0 129.14 177.33 9.78 o 9 3 0 920.04 927.72 33.39 o 11 3 0 1222.05 1283.68 35.22 o 13 3 0 3569.90 3570.32 78.73 o 15 3 0 3692.26 3870.89 101.06 o 17 3 0 346.03 276.22 20.35 o 19 3 0 1263.71 1216.27 47.99 o 21 3 0 0.00 4.82 23.65 o 23 3 0 277.04 246.87 65.20 o 0 4 0 1445.43 1445.61 42.95 o 2 4 0 4799.02 4715.36 82.48 o 4 4 0 10710.01 10914.57 209.01 o 6 4 0 986.67 964.90 29.00 o 8 4 0 270.59 283.29 12.61 o 10 4 0 607.89 641.46 20.74 o 12 4 0 442.70 327.27 22.14 o 14 4 0 6669.71 6856.13 168.79 o 16 4 0 323.53 342.03 21.54 o 18 4 0 129.73 121.55 22.09 o 20 4 0 1.05 3.44 24.17 o 22 4 0 0.95 -30.90 110.37 o 1 5 0 403.32 542.86 17.93 o 3 5 0 3081.15 2902.47 56.30 o 5 5 0 1040.16 1074.44 28.68 o 7 5 0 1870.44 2133.38 58.00 o 9 5 0 270.09 234.15 13.09 o 11 5 0 1.36 17.44 12.82 o 13 5 0 2123.34 2087.78 65.86 o 15 5 0 0.13 5.45 8.95 o 17 5 0 172.72 162.88 17.96 o 19 5 0 701.93 575.88 42.38 o 21 5 0 9.78 39.01 41.98 o 0 6 0 757.22 671.74 37.90 o 2 6 0 2105.92 2361.35 56.03 o 4 6 0 4621.84 4762.56 91.11 o 6 6 0 16.91 8.16 8.97 o 8 6 0 257.76 220.12 16.40 o 10 6 0 4942.55 5166.13 120.72 o 12 6 0 643.64 587.09 27.31 o 14 6 0 617.83 645.49 40.56 o 16 6 0 281.79 294.69 24.29 o 18 6 0 207.96 157.59 46.78 o 20 6 0 23.61 6.58 40.49 o 1 7 0 228.14 174.02 14.22 o 3 7 0 634.76 689.32 31.18 o 5 7 0 25.55 15.03 8.99 o 7 7 0 1453.82 1410.59 46.28 o 9 7 0 201.26 237.64 18.44 o 11 7 0 6941.42 7372.22 164.49 o 13 7 0 599.23 591.69 29.81 o 15 7 0 12.28 28.15 11.25 o 17 7 0 44.13 83.54 21.58 o 19 7 0 894.80 810.67 89.83 o 21 7 0 178.78 146.46 74.80 o 0 8 0 240.00 251.23 23.08 o 2 8 0 31.92 41.20 11.53 o 4 8 0 135.70 140.15 14.83 o 6 8 0 581.45 621.48 24.80 o 8 8 0 9.69 4.32 9.68 o 10 8 0 4.62 -8.96 9.56 o 12 8 0 1889.04 2057.69 57.86 o 14 8 0 137.27 116.65 14.69 o 16 8 0 72.69 91.78 22.55 o 18 8 0 973.58 1369.40 117.63 o 20 8 0 301.05 465.46 106.43 o 1 9 0 197.61 196.98 18.99 o 3 9 0 1720.55 1751.26 52.67 o 5 9 0 3794.94 4005.44 93.59 o 7 9 0 825.54 1013.10 39.56 o 9 9 0 14.39 11.67 11.93 o 11 9 0 2109.05 2097.90 66.38 o 13 9 0 45.74 45.30 10.41 o 15 9 0 13.90 50.51 28.24 o 17 9 0 18.06 88.24 56.24 o 19 9 0 226.91 236.21 65.53 o 0 10 0 7.07 35.70 22.60 o 2 10 0 6131.81 6325.92 176.10 o 4 10 0 1879.40 1782.18 55.89 o 6 10 0 1317.20 1411.11 53.24 o 8 10 0 600.42 630.16 48.41 o 10 10 0 0.03 0.63 15.71 o 12 10 0 239.80 220.18 25.86 o 14 10 0 15.59 17.80 31.07 o 16 10 0 4.75 16.91 53.91 o 18 10 0 25.95 -28.12 52.45 o 1 11 0 4159.15 4262.34 150.55 o 3 11 0 1983.72 2099.58 71.29 o 5 11 0 115.21 122.37 22.67 o 7 11 0 42.94 -17.38 19.82 o 9 11 0 0.36 -5.12 21.55 o 11 11 0 17.24 35.16 13.95 o 13 11 0 101.98 199.31 122.43 o 15 11 0 15.47 72.78 56.67 o 17 11 0 63.45 10.16 85.27 o 0 12 0 13.23 40.68 30.20 o 2 12 0 136.51 154.99 23.06 o 4 12 0 577.38 536.25 43.32 o 6 12 0 45.73 30.90 20.40 o 8 12 0 1347.76 1261.99 63.15 o 10 12 0 206.50 175.42 55.25 o 12 12 0 21.29 12.62 42.73 o 14 12 0 607.18 646.68 147.66 o 1 13 0 198.03 191.11 36.05 o 3 13 0 775.92 666.44 51.69 o 5 13 0 11.12 -8.25 22.36 o 7 13 0 6.32 32.07 51.91 o 9 13 0 19.12 -52.43 53.60 o 11 13 0 33.88 62.17 71.77 o 13 13 0 288.03 284.59 168.41 o 0 14 0 0.01 -38.60 38.60 o 2 14 0 487.76 395.93 49.92 o 4 14 0 443.90 429.11 175.67 o 6 14 0 80.75 143.98 52.47 o 8 14 0 806.07 993.47 111.64 o 10 14 0 10.86 -8.61 148.63 o 1 15 0 18.51 25.61 68.67 o 3 15 0 199.56 213.70 74.37 o 5 15 0 202.55 116.24 91.72 o 7 15 0 247.28 240.84 55.98 o 0 16 0 215.77 235.59 123.14 o 2 16 0 74.60 147.58 77.84 o -23 1 1 532.65 610.71 85.51 o -21 1 1 64.30 57.69 22.46 o -19 1 1 219.80 241.66 17.36 o -17 1 1 197.93 172.32 13.52 o -15 1 1 927.50 888.64 30.33 o -13 1 1 2021.84 2066.73 46.04 o -11 1 1 12746.43 12942.98 237.22 o -9 1 1 3865.92 3667.67 68.76 o -7 1 1 682.33 738.97 15.42 o -5 1 1 4739.85 4004.20 60.74 o -3 1 1 8.90 17.27 5.76 o 1 1 1 31144.67 16354.93 1929.34 o 3 1 1 1684.45 1598.16 35.22 o 5 1 1 12493.44 11275.66 202.41 o 7 1 1 1199.65 1281.22 29.67 o 9 1 1 1905.92 1852.12 42.06 o 11 1 1 417.16 440.85 24.36 o 13 1 1 554.78 660.82 22.95 o 15 1 1 453.03 394.61 18.92 o 17 1 1 91.84 66.55 12.00 o 19 1 1 170.67 151.12 22.07 o 21 1 1 11.93 41.82 25.72 o -24 2 1 167.25 309.94 63.90 o -22 2 1 45.86 59.26 32.51 o -20 2 1 1.52 5.16 14.56 o -18 2 1 35.77 34.58 12.28 o -16 2 1 1882.07 1839.97 47.78 o -14 2 1 534.63 608.25 20.82 o -12 2 1 1032.66 1144.36 28.93 o -10 2 1 157.18 194.96 9.74 o -8 2 1 693.72 803.48 18.50 o -6 2 1 49.66 86.71 6.00 o -4 2 1 3967.27 3078.32 57.20 o -2 2 1 128.91 182.38 7.00 o 0 2 1 797.04 664.03 25.10 o 2 2 1 16987.96 14678.03 381.15 o 4 2 1 31373.99 29214.46 555.79 o 6 2 1 142.13 180.77 9.38 o 8 2 1 474.88 537.37 18.40 o 10 2 1 216.98 216.32 12.89 o 12 2 1 374.05 371.79 14.21 o 14 2 1 2064.39 1927.48 61.42 o 16 2 1 3266.44 3187.88 91.15 o 18 2 1 0.23 -1.30 15.13 o 20 2 1 360.53 435.28 43.92 o 22 2 1 87.91 94.04 34.59 o -23 3 1 270.81 271.07 57.01 o -21 3 1 21.10 43.12 21.95 o -19 3 1 110.79 85.40 17.32 o -17 3 1 1512.99 1613.12 50.70 o -15 3 1 2648.53 2676.28 68.30 o -13 3 1 806.76 850.48 27.17 o -11 3 1 130.90 91.40 8.25 o -9 3 1 1076.72 1070.61 26.90 o -7 3 1 1197.32 1235.34 28.08 o -5 3 1 1196.38 1020.47 29.31 o -3 3 1 2783.31 2457.31 43.88 o -1 3 1 308.56 344.07 12.01 o 1 3 1 504.11 527.13 17.16 o 3 3 1 23123.55 21671.60 432.25 o 5 3 1 11402.10 11264.85 253.41 o 7 3 1 571.07 564.50 19.50 o 9 3 1 154.86 190.13 13.12 o 11 3 1 843.12 872.70 29.43 o 13 3 1 2.37 3.89 7.87 o 15 3 1 3431.22 3453.10 98.46 o 17 3 1 359.86 221.11 24.53 o 19 3 1 328.28 470.38 50.02 o 21 3 1 0.94 15.75 27.57 o -22 4 1 122.58 146.69 87.82 o -20 4 1 10.99 14.94 16.87 o -18 4 1 7.81 13.30 12.33 o -16 4 1 410.93 382.42 15.88 o -14 4 1 9593.49 9851.77 223.32 o -12 4 1 1795.23 1817.30 41.20 o -10 4 1 1067.25 1054.75 27.36 o -8 4 1 2259.77 2350.38 53.42 o -6 4 1 4025.25 4085.10 83.26 o -4 4 1 2852.64 2841.03 56.82 o -2 4 1 1401.82 1259.54 27.63 o 0 4 1 4.53 1.74 6.64 o 2 4 1 23.06 15.55 8.13 o 4 4 1 21717.31 21727.01 473.43 o 6 4 1 1175.95 1242.72 37.05 o 8 4 1 299.49 356.14 18.15 o 10 4 1 210.10 217.46 13.99 o 12 4 1 1.11 9.55 7.99 o 14 4 1 107.66 101.70 13.31 o 16 4 1 158.18 169.06 17.06 o 18 4 1 161.51 112.79 18.60 o 20 4 1 67.22 78.17 28.08 o 22 4 1 144.42 70.99 72.43 o -23 5 1 3.53 -56.91 57.97 o -21 5 1 65.41 13.20 46.65 o -19 5 1 74.09 89.79 19.24 o -17 5 1 108.53 101.02 9.03 o -15 5 1 43.43 44.36 11.37 o -13 5 1 290.90 320.35 18.62 o -11 5 1 1130.35 1174.40 32.19 o -9 5 1 305.19 305.74 14.86 o -7 5 1 1036.92 1051.14 26.35 o -5 5 1 72.24 61.80 8.98 o -3 5 1 4384.73 4095.75 69.72 o -1 5 1 3662.97 3513.02 61.38 o 1 5 1 583.30 575.78 19.18 o 3 5 1 1327.94 1274.65 39.04 o 5 5 1 4537.78 4934.39 92.72 o 7 5 1 279.34 289.73 14.64 o 9 5 1 9.97 12.61 8.48 o 11 5 1 40.14 43.04 10.49 o 13 5 1 182.12 117.56 13.95 o 15 5 1 5687.87 5866.78 127.56 o 17 5 1 717.03 746.96 50.53 o 19 5 1 298.29 271.19 36.59 o 21 5 1 69.56 108.72 53.45 o -22 6 1 13.79 -16.05 47.20 o -20 6 1 5.22 2.04 40.38 o -18 6 1 307.14 332.50 32.32 o -16 6 1 57.98 36.06 10.78 o -14 6 1 1.94 3.59 8.82 o -12 6 1 4594.70 4651.93 106.00 o -10 6 1 6635.67 6589.02 149.01 o -8 6 1 225.60 202.53 17.36 o -6 6 1 833.48 812.58 31.60 o -4 6 1 8544.96 8493.68 129.94 o -2 6 1 1356.41 1394.30 33.49 o 0 6 1 9748.37 9807.97 159.50 o 2 6 1 1336.53 1589.36 33.57 o 4 6 1 130.74 144.34 11.63 o 6 6 1 3576.24 3559.53 88.95 o 8 6 1 2170.35 2199.24 57.52 o 10 6 1 2445.06 2551.44 64.88 o 12 6 1 383.16 326.75 24.72 o 14 6 1 1318.94 1336.03 48.08 o 16 6 1 1.22 -2.28 10.08 o 18 6 1 689.43 739.63 71.11 o 20 6 1 473.94 367.78 65.99 o -21 7 1 144.01 108.47 53.42 o -19 7 1 6.20 -44.41 80.89 o -17 7 1 252.08 223.07 18.12 o -15 7 1 1884.59 1807.15 62.16 o -13 7 1 4568.83 4748.21 104.94 o -11 7 1 2832.01 3076.97 76.50 o -9 7 1 229.21 269.49 14.87 o -7 7 1 259.12 304.30 19.94 o -5 7 1 1278.17 1423.21 36.18 o -3 7 1 279.04 362.28 19.74 o -1 7 1 459.01 483.17 20.24 o 1 7 1 345.36 402.14 19.17 o 3 7 1 6966.37 7541.59 142.98 o 5 7 1 155.35 175.48 22.89 o 7 7 1 418.51 362.01 21.28 o 9 7 1 21.41 0.96 8.88 o 11 7 1 628.70 695.92 24.15 o 13 7 1 273.34 245.51 25.37 o 15 7 1 48.48 41.13 13.17 o 17 7 1 555.87 581.24 96.22 o 19 7 1 94.37 223.15 111.98 o -20 8 1 49.20 144.43 49.83 o -18 8 1 84.26 85.77 47.68 o -16 8 1 13.63 -3.61 14.12 o -14 8 1 302.07 217.68 29.08 o -12 8 1 3.72 11.09 10.70 o -10 8 1 58.07 61.12 10.33 o -8 8 1 631.51 667.58 39.73 o -6 8 1 763.99 806.99 27.30 o -4 8 1 348.59 311.03 18.71 o -2 8 1 187.62 197.19 13.52 o 0 8 1 3844.03 3888.92 80.53 o 2 8 1 2825.86 2812.74 59.91 o 4 8 1 1898.95 1886.96 49.06 o 6 8 1 1139.45 1174.32 39.69 o 8 8 1 52.65 52.96 16.64 o 10 8 1 385.79 286.20 22.98 o 12 8 1 2869.87 3143.15 101.66 o 14 8 1 24.51 8.12 12.67 o 16 8 1 821.23 548.68 127.75 o 18 8 1 837.09 1027.01 111.87 o -19 9 1 223.07 233.20 115.89 o -17 9 1 152.52 129.90 41.48 o -15 9 1 270.63 222.18 26.56 o -13 9 1 190.63 117.55 11.07 o -11 9 1 143.26 134.20 15.93 o -9 9 1 703.52 713.53 36.43 o -7 9 1 385.00 306.88 25.48 o -5 9 1 471.28 498.38 24.37 o -3 9 1 539.38 513.16 26.53 o -1 9 1 282.74 328.74 22.91 o 1 9 1 193.81 190.32 14.85 o 3 9 1 658.10 548.92 25.05 o 5 9 1 2.42 -8.72 11.69 o 7 9 1 9.40 1.06 11.74 o 9 9 1 910.34 827.62 50.17 o 11 9 1 781.38 737.79 62.78 o 13 9 1 202.82 179.68 15.93 o 15 9 1 294.53 445.35 71.55 o 17 9 1 142.39 154.28 60.50 o -18 10 1 982.30 1066.89 165.97 o -16 10 1 1062.70 1562.53 133.80 o -14 10 1 2.30 2.39 20.18 o -12 10 1 0.07 20.41 12.20 o -10 10 1 878.95 665.81 54.74 o -8 10 1 1249.97 1391.60 54.17 o -6 10 1 1945.72 1863.67 63.63 o -4 10 1 4702.82 5093.84 151.00 o -2 10 1 7.36 8.43 15.23 o 0 10 1 1421.97 1546.35 51.53 o 2 10 1 1749.43 1694.87 57.85 o 4 10 1 5042.55 4932.73 139.46 o 6 10 1 249.26 259.75 21.10 o 8 10 1 76.64 31.81 17.24 o 10 10 1 19.23 9.67 14.21 o 12 10 1 297.73 222.16 27.41 o 14 10 1 29.05 6.65 36.82 o 16 10 1 271.44 300.88 69.27 o -17 11 1 193.36 160.81 61.09 o -15 11 1 11.22 -34.28 50.23 o -13 11 1 134.10 69.30 39.95 o -11 11 1 128.96 136.15 16.01 o -9 11 1 146.19 122.28 19.23 o -7 11 1 637.04 618.95 35.00 o -5 11 1 138.33 105.87 16.78 o -3 11 1 1556.68 1797.94 127.01 o -1 11 1 1199.33 1253.50 51.45 o 1 11 1 5168.36 5575.64 174.06 o 3 11 1 572.21 478.71 29.06 o 5 11 1 90.40 95.31 19.18 o 7 11 1 517.58 457.10 35.64 o 9 11 1 6.67 17.08 19.60 o 11 11 1 28.29 7.29 17.16 o 13 11 1 688.81 835.87 92.08 o 15 11 1 353.84 381.66 79.38 o -16 12 1 88.20 6.65 64.65 o -14 12 1 99.66 223.58 72.51 o -12 12 1 6.54 58.69 64.05 o -10 12 1 45.79 53.29 28.37 o -8 12 1 675.75 595.42 40.97 o -6 12 1 348.24 238.56 24.50 o -4 12 1 57.26 43.13 21.53 o -2 12 1 103.34 44.69 26.33 o 0 12 1 731.59 723.60 40.07 o 2 12 1 2.54 8.48 16.76 o 4 12 1 7.25 -2.20 17.46 o 6 12 1 522.32 489.88 36.89 o 8 12 1 31.40 29.78 19.25 o 10 12 1 17.62 24.35 42.80 o 12 12 1 4.95 58.10 56.51 o 14 12 1 0.05 -24.39 62.14 o -13 13 1 7.72 5.55 134.54 o -11 13 1 11.79 -11.58 55.63 o -9 13 1 405.18 406.66 58.84 o -7 13 1 126.54 133.67 34.51 o -5 13 1 15.78 24.91 28.24 o -3 13 1 474.90 436.34 40.79 o -1 13 1 158.45 126.07 26.45 o 1 13 1 43.43 55.53 24.45 o 3 13 1 62.90 79.23 23.51 o 5 13 1 14.20 -9.10 26.68 o 7 13 1 1.29 44.49 32.91 o 9 13 1 132.50 141.42 61.91 o 11 13 1 365.98 318.53 67.42 o -12 14 1 178.94 175.73 74.33 o -10 14 1 79.74 68.84 57.19 o -8 14 1 66.38 57.90 37.24 o -6 14 1 61.05 17.75 146.26 o -4 14 1 128.76 77.21 75.80 o -2 14 1 46.89 -2.40 32.04 o 0 14 1 0.09 -22.77 31.34 o 2 14 1 5.55 10.21 31.65 o 4 14 1 23.42 17.33 44.49 o 6 14 1 150.67 165.01 66.18 o 8 14 1 2009.74 2299.84 203.65 o 10 14 1 20.45 70.51 83.63 o -9 15 1 291.70 321.64 145.91 o -7 15 1 58.53 234.91 110.50 o -5 15 1 87.66 39.48 85.35 o -3 15 1 11.71 103.78 72.33 o -1 15 1 172.22 189.76 86.62 o 1 15 1 4.32 98.02 94.75 o 3 15 1 64.46 41.57 59.98 o 5 15 1 129.01 198.74 62.65 o 7 15 1 751.41 807.09 103.58 o -2 16 1 320.89 490.31 100.53 o 0 16 1 61.57 42.06 64.31 o -24 0 2 23.30 54.75 33.92 o -22 0 2 1752.40 1819.52 164.57 o -20 0 2 1141.56 1162.18 60.00 o -18 0 2 97.84 100.23 17.99 o -16 0 2 517.94 492.05 27.19 o -14 0 2 1036.29 1105.80 49.71 o -12 0 2 28.99 1.88 9.36 o -10 0 2 35544.70 36693.23 753.76 o -8 0 2 1332.37 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