#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:44:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181914 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/13/2241353.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_2241353 _cell_angle_alpha 90.000 _cell_angle_beta 100.956 _cell_angle_gamma 90.000 _cell_length_a 8.8082 _cell_length_b 5.2466 _cell_length_c 22.6578 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file pk2567Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.83 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 757.48 725.97 22.27 o 2 0 0 6410.47 5932.86 172.69 o 3 0 0 2188.28 2450.72 48.54 o 4 0 0 371.62 333.55 10.92 o 5 0 0 4771.89 4750.31 93.50 o 6 0 0 24.95 32.57 7.07 o 7 0 0 4077.16 4049.82 130.07 o 8 0 0 366.29 399.21 17.97 o 9 0 0 375.49 413.31 24.75 o 10 0 0 48.14 25.57 15.40 o 1 1 0 18035.32 17196.01 268.32 o 2 1 0 727.40 864.99 13.46 o 3 1 0 4018.28 4090.18 55.91 o 4 1 0 5480.65 5556.40 75.65 o 5 1 0 127.63 111.39 5.32 o 6 1 0 5697.79 5625.66 78.29 o 7 1 0 530.27 519.32 17.86 o 8 1 0 1304.68 1264.72 37.45 o 9 1 0 214.68 235.34 12.54 o 10 1 0 15.26 28.87 16.77 o 0 2 0 3308.61 3480.24 106.70 o 1 2 0 2588.13 2769.94 56.30 o 2 2 0 4183.95 4478.18 74.06 o 3 2 0 8799.68 9221.01 137.40 o 4 2 0 1495.88 1523.10 20.59 o 5 2 0 2447.36 2479.97 42.67 o 6 2 0 0.37 0.00 5.74 o 7 2 0 753.59 736.35 19.53 o 8 2 0 460.98 463.85 22.82 o 9 2 0 52.92 57.90 15.31 o 1 3 0 2155.04 2289.64 50.04 o 2 3 0 3204.44 3416.30 49.37 o 3 3 0 968.91 987.93 17.59 o 4 3 0 2325.78 2254.82 52.29 o 5 3 0 1350.40 1337.89 27.70 o 6 3 0 203.94 214.98 15.96 o 7 3 0 129.43 98.40 22.41 o 8 3 0 99.14 99.16 15.81 o 9 3 0 641.51 569.88 28.47 o 0 4 0 1298.37 1266.39 32.79 o 1 4 0 253.56 255.66 21.45 o 2 4 0 541.97 533.30 16.02 o 3 4 0 1193.75 1216.51 44.55 o 4 4 0 187.65 253.49 17.53 o 5 4 0 439.33 446.83 22.86 o 6 4 0 28.22 24.54 13.22 o 7 4 0 217.50 252.94 37.95 o 1 5 0 828.44 764.56 18.00 o 2 5 0 2.11 4.38 11.68 o 3 5 0 150.79 182.88 18.25 o 4 5 0 54.20 41.10 16.50 o 5 5 0 4.09 24.08 15.12 o 6 5 0 675.62 642.27 56.51 o 0 6 0 1017.75 845.59 42.62 o 1 6 0 4.57 17.32 16.22 o 2 6 0 135.44 148.61 42.35 o -10 1 1 0.86 6.41 11.27 o -9 1 1 74.41 55.56 10.17 o -8 1 1 0.55 2.80 6.90 o -7 1 1 116.85 140.26 9.27 o -6 1 1 403.80 379.06 10.40 o -5 1 1 7.04 3.42 3.42 o -4 1 1 40.22 43.58 3.53 o -3 1 1 1433.33 1565.92 22.98 o -2 1 1 3495.84 3618.97 49.21 o -1 1 1 3760.65 4023.99 64.23 o 0 1 1 509.42 553.48 13.79 o 1 1 1 3944.72 4240.38 67.60 o 2 1 1 64.57 77.46 2.99 o 3 1 1 296.20 295.11 7.78 o 4 1 1 1069.65 1107.91 17.75 o 5 1 1 157.34 178.59 10.92 o 6 1 1 111.24 119.10 7.71 o 7 1 1 159.52 158.60 9.24 o 8 1 1 0.12 2.03 7.40 o 9 1 1 6.13 0.00 11.33 o 10 1 1 32.64 21.17 17.05 o -9 2 1 35.43 52.36 14.67 o -8 2 1 137.28 119.78 12.54 o -7 2 1 131.12 130.23 12.34 o -6 2 1 43.34 42.05 6.99 o -5 2 1 340.23 368.24 11.84 o -4 2 1 547.42 592.80 9.72 o -3 2 1 90.73 110.64 3.83 o -2 2 1 22.40 26.12 2.82 o -1 2 1 306.49 342.90 10.76 o 0 2 1 234.04 235.37 10.20 o 1 2 1 98.57 114.24 4.61 o 2 2 1 32.03 40.82 3.37 o 3 2 1 1097.12 1307.14 17.90 o 4 2 1 87.72 109.89 6.35 o 5 2 1 1307.96 1227.93 20.98 o 6 2 1 174.13 161.35 14.08 o 7 2 1 6.78 0.85 8.30 o 8 2 1 1.61 3.23 11.19 o 9 2 1 49.32 54.70 14.29 o -9 3 1 23.13 40.49 17.31 o -8 3 1 30.45 37.68 14.09 o -7 3 1 22.23 2.29 12.55 o -6 3 1 10.35 6.51 7.40 o -5 3 1 71.90 75.95 11.03 o -4 3 1 0.56 0.56 7.41 o -3 3 1 117.71 106.63 6.68 o -2 3 1 19.06 15.32 4.42 o -1 3 1 148.42 160.50 10.98 o 0 3 1 172.46 169.92 17.46 o 1 3 1 314.05 312.43 10.16 o 2 3 1 12.27 0.00 4.13 o 3 3 1 29.60 30.80 4.53 o 4 3 1 77.47 67.59 11.41 o 5 3 1 9.12 22.17 10.22 o 6 3 1 3.66 0.00 10.77 o 7 3 1 238.79 195.38 17.22 o 8 3 1 0.28 0.00 13.74 o -7 4 1 3.33 7.31 15.00 o -6 4 1 80.37 79.41 15.11 o -5 4 1 24.24 5.04 12.31 o -4 4 1 473.13 473.12 22.06 o -3 4 1 0.10 2.90 10.22 o -2 4 1 279.05 287.44 21.24 o -1 4 1 6.44 2.98 6.65 o 0 4 1 34.55 44.54 7.44 o 1 4 1 221.43 221.52 20.83 o 2 4 1 53.62 58.71 8.33 o 3 4 1 106.20 105.82 13.75 o 4 4 1 5.60 6.39 11.39 o 5 4 1 191.67 235.83 18.34 o 6 4 1 277.65 303.83 21.67 o 7 4 1 9.55 11.74 13.98 o -6 5 1 0.63 8.04 15.92 o -5 5 1 49.74 28.67 37.26 o -4 5 1 0.04 13.35 14.60 o -3 5 1 128.07 138.61 25.57 o -2 5 1 25.01 28.52 24.06 o -1 5 1 118.58 127.77 40.15 o 0 5 1 42.46 44.77 9.70 o 1 5 1 68.20 110.03 18.65 o 2 5 1 0.52 0.00 14.30 o 3 5 1 1.65 0.00 12.03 o 4 5 1 0.66 0.00 14.80 o 5 5 1 29.16 17.12 16.58 o 6 5 1 0.60 11.39 16.21 o -2 6 1 0.78 0.00 18.97 o -1 6 1 0.96 17.87 16.50 o 0 6 1 19.48 27.25 14.30 o 1 6 1 19.31 14.30 17.05 o 2 6 1 16.73 9.72 14.85 o -10 0 2 273.38 247.76 20.35 o -9 0 2 326.21 297.54 22.00 o -8 0 2 23.60 21.67 8.83 o -7 0 2 578.23 600.98 20.14 o -6 0 2 2366.91 2377.52 76.17 o -5 0 2 2668.21 2486.23 51.32 o -4 0 2 5488.59 5408.67 121.13 o -3 0 2 18837.78 15926.69 896.60 o -2 0 2 9559.53 9473.03 273.06 o -1 0 2 386.06 398.18 13.75 o 0 0 2 124.77 153.99 5.77 o 1 0 2 1186.68 1172.55 35.75 o 2 0 2 16514.03 14631.35 376.73 o 3 0 2 1557.17 1455.51 30.26 o 4 0 2 1575.43 1419.23 30.61 o 5 0 2 11.77 6.93 5.22 o 6 0 2 2682.20 2738.37 57.06 o 7 0 2 298.30 301.33 14.80 o 8 0 2 25.68 43.94 20.35 o 9 0 2 567.78 600.30 28.87 o 10 0 2 2.60 0.00 14.30 o -10 1 2 362.05 378.26 22.82 o -9 1 2 393.08 409.97 16.06 o -8 1 2 348.35 371.36 13.72 o -7 1 2 332.65 350.41 12.32 o -6 1 2 144.76 130.54 9.22 o -5 1 2 2555.32 2499.71 36.72 o -4 1 2 1814.15 1653.30 25.01 o -3 1 2 1180.02 1207.58 18.34 o -2 1 2 5183.33 5019.06 76.31 o -1 1 2 1296.98 1459.74 32.63 o 0 1 2 3461.82 3615.51 69.16 o 1 1 2 1945.55 2101.80 29.04 o 2 1 2 8867.49 8630.21 114.40 o 3 1 2 9638.73 9481.89 125.92 o 4 1 2 342.87 244.70 6.69 o 5 1 2 3010.04 2776.09 40.29 o 6 1 2 116.61 139.50 6.96 o 7 1 2 195.91 220.58 9.14 o 8 1 2 148.07 145.04 9.95 o 9 1 2 59.49 112.20 14.60 o -9 2 2 88.47 77.42 17.46 o -8 2 2 965.14 927.31 28.40 o -7 2 2 11.78 15.51 10.28 o -6 2 2 2162.26 2121.49 38.68 o -5 2 2 19.49 22.76 5.71 o -4 2 2 3612.47 3689.34 57.71 o -3 2 2 1835.30 1742.83 50.05 o -2 2 2 1015.65 1137.72 19.89 o -1 2 2 10817.25 11342.11 179.17 o 0 2 2 280.73 276.03 8.04 o 1 2 2 7656.20 7728.48 123.04 o 2 2 2 867.62 921.99 16.11 o 3 2 2 1670.16 1788.90 23.45 o 4 2 2 2108.92 2214.80 28.65 o 5 2 2 157.01 174.64 8.34 o 6 2 2 616.85 630.31 26.91 o 7 2 2 47.95 33.37 11.42 o 8 2 2 650.43 684.85 27.07 o 9 2 2 157.02 168.52 19.25 o -9 3 2 148.48 142.17 20.06 o -8 3 2 16.01 7.90 14.21 o -7 3 2 1662.31 1652.10 34.85 o -6 3 2 57.50 62.88 8.93 o -5 3 2 2589.73 2508.71 45.27 o -4 3 2 64.32 62.50 9.62 o -3 3 2 158.10 173.71 7.82 o -2 3 2 3309.84 3331.49 57.45 o -1 3 2 20.95 24.09 5.17 o 0 3 2 3263.75 3233.63 55.63 o 1 3 2 12.01 18.94 4.50 o 2 3 2 4724.33 4906.43 68.82 o 3 3 2 242.41 281.30 8.77 o 4 3 2 20.77 13.14 11.00 o 5 3 2 634.42 587.48 22.79 o 6 3 2 326.31 329.09 19.16 o 7 3 2 905.94 946.28 32.92 o 8 3 2 87.54 63.43 15.99 o -8 4 2 98.81 128.50 19.88 o -7 4 2 2.88 2.38 15.12 o -6 4 2 554.84 513.25 26.49 o -5 4 2 7.18 6.69 11.69 o -4 4 2 570.69 607.36 24.91 o -3 4 2 736.66 681.34 24.84 o -2 4 2 2.65 0.00 6.00 o -1 4 2 1354.19 1339.11 28.63 o 0 4 2 57.41 52.72 18.43 o 1 4 2 797.19 846.04 18.10 o 2 4 2 173.53 162.41 8.82 o 3 4 2 314.89 355.77 25.57 o 4 4 2 411.57 443.17 22.71 o 5 4 2 0.06 5.40 16.36 o 6 4 2 270.54 302.00 21.73 o 7 4 2 1.34 0.00 13.61 o -6 5 2 43.99 46.49 17.55 o -5 5 2 32.24 75.83 17.44 o -4 5 2 271.34 328.28 33.41 o -3 5 2 146.51 142.45 17.09 o -2 5 2 31.07 35.46 13.34 o -1 5 2 249.09 279.13 43.59 o 0 5 2 117.72 93.12 11.68 o 1 5 2 84.56 68.17 14.84 o 2 5 2 12.83 9.68 12.25 o 3 5 2 674.52 651.37 27.49 o 4 5 2 29.90 54.54 16.36 o 5 5 2 159.50 191.87 21.44 o -2 6 2 60.43 72.60 18.97 o -1 6 2 3.95 0.55 11.78 o 0 6 2 0.36 0.02 11.62 o 1 6 2 52.19 21.17 17.32 o 2 6 2 77.34 76.17 19.52 o -10 1 3 5.96 6.45 10.96 o -9 1 3 205.35 194.89 11.85 o -8 1 3 10.30 13.41 9.58 o -7 1 3 0.21 3.55 6.29 o -6 1 3 57.83 83.46 5.93 o -5 1 3 225.29 194.26 9.37 o -4 1 3 1559.73 1725.94 25.96 o -3 1 3 2465.28 2568.97 41.34 o -2 1 3 6024.58 6379.52 96.54 o -1 1 3 10076.32 9955.02 192.40 o 0 1 3 2506.85 2665.38 43.14 o 1 1 3 1299.34 1380.09 34.98 o 2 1 3 379.61 399.49 7.46 o 3 1 3 157.76 157.68 4.14 o 4 1 3 363.14 358.41 8.57 o 5 1 3 37.48 37.20 4.84 o 6 1 3 528.79 527.87 12.22 o 7 1 3 108.30 134.70 7.89 o 8 1 3 191.40 201.49 14.80 o 9 1 3 39.40 18.19 12.21 o -9 2 3 2.14 12.64 9.65 o -8 2 3 217.47 229.80 12.59 o -7 2 3 78.25 93.97 9.29 o -6 2 3 11.10 14.10 6.42 o -5 2 3 51.91 65.30 7.23 o -4 2 3 135.19 143.55 7.72 o -3 2 3 1050.94 1099.72 30.78 o -2 2 3 0.05 0.00 2.67 o -1 2 3 436.79 463.62 11.04 o 0 2 3 19.08 18.15 2.77 o 1 2 3 53.56 51.01 4.49 o 2 2 3 418.60 435.64 9.32 o 3 2 3 793.05 749.97 11.59 o 4 2 3 740.42 829.55 12.96 o 5 2 3 356.51 357.37 9.77 o 6 2 3 512.85 524.36 20.73 o 7 2 3 248.56 247.47 18.70 o 8 2 3 53.46 34.30 13.08 o 9 2 3 99.86 74.82 15.81 o -9 3 3 23.67 11.58 16.39 o -8 3 3 41.52 22.49 14.86 o -7 3 3 162.01 185.77 21.74 o -6 3 3 86.46 87.38 9.65 o -5 3 3 33.46 44.57 14.78 o -4 3 3 124.21 126.80 30.80 o -3 3 3 27.59 36.67 8.33 o -2 3 3 10.87 5.71 5.07 o -1 3 3 255.29 241.01 9.73 o 0 3 3 2.43 0.00 4.35 o 1 3 3 18.56 26.01 5.66 o 2 3 3 114.13 134.51 6.80 o 3 3 3 50.22 69.13 5.54 o 4 3 3 37.14 45.11 6.03 o 5 3 3 31.00 36.39 10.17 o 6 3 3 43.79 51.16 11.78 o 7 3 3 22.89 16.60 12.41 o 8 3 3 4.76 6.35 14.27 o -8 4 3 11.10 0.00 17.02 o -7 4 3 368.79 330.94 26.40 o -6 4 3 134.34 190.89 25.85 o -5 4 3 9.35 8.01 12.20 o -4 4 3 44.31 55.79 11.81 o -3 4 3 68.86 95.08 12.56 o -2 4 3 9.18 10.99 8.85 o -1 4 3 97.74 117.89 9.07 o 0 4 3 396.10 394.78 32.82 o 1 4 3 87.00 72.30 6.04 o 2 4 3 17.47 22.51 6.23 o 3 4 3 418.38 421.89 18.98 o 4 4 3 538.44 546.81 24.70 o 5 4 3 8.42 0.00 19.39 o 6 4 3 376.85 337.77 22.73 o 7 4 3 0.63 0.00 14.59 o -6 5 3 46.72 31.47 27.36 o -5 5 3 38.69 30.75 16.02 o -4 5 3 0.56 0.00 12.97 o -3 5 3 18.11 12.78 13.07 o -2 5 3 80.42 88.23 24.47 o -1 5 3 113.56 91.66 49.91 o 0 5 3 67.28 67.00 8.02 o 1 5 3 54.52 54.59 9.62 o 2 5 3 42.33 46.23 13.72 o 3 5 3 96.08 93.71 20.62 o 4 5 3 13.16 30.41 14.64 o 5 5 3 20.27 9.31 16.84 o -2 6 3 0.04 0.00 14.02 o -1 6 3 0.08 0.00 11.30 o 0 6 3 25.00 10.59 12.48 o 1 6 3 0.39 0.00 14.85 o 2 6 3 17.68 24.75 19.52 o -10 0 4 237.27 244.46 20.90 o -9 0 4 709.32 739.44 32.45 o -8 0 4 37.63 47.02 12.92 o -7 0 4 6714.68 6514.13 157.29 o -6 0 4 268.79 220.67 11.68 o -5 0 4 9136.63 8602.94 191.39 o -4 0 4 1769.14 1661.07 64.62 o -3 0 4 298.79 373.31 21.45 o -2 0 4 1289.98 1141.74 29.15 o -1 0 4 621.90 574.45 18.70 o 0 0 4 34904.78 27498.72 790.31 o 1 0 4 6068.64 5584.44 162.52 o 2 0 4 7817.23 7468.55 260.28 o 3 0 4 7547.76 7750.76 298.64 o 4 0 4 982.89 1038.32 24.02 o 5 0 4 3424.57 3449.76 78.37 o 6 0 4 618.27 678.17 19.75 o 7 0 4 640.76 750.04 68.88 o 8 0 4 987.93 1027.88 53.76 o 9 0 4 187.72 235.11 28.87 o -10 1 4 111.96 115.41 13.35 o -9 1 4 124.00 143.51 16.00 o -8 1 4 1743.52 1678.32 44.29 o -7 1 4 62.16 37.81 6.91 o -6 1 4 4294.49 4227.53 68.24 o -5 1 4 401.02 319.26 8.94 o -4 1 4 4487.70 4828.91 66.61 o -3 1 4 11557.28 11712.36 258.70 o -2 1 4 6106.77 6566.67 99.54 o -1 1 4 28159.48 26130.88 386.46 o 0 1 4 11757.28 11319.88 177.20 o 1 1 4 9883.83 9729.14 152.77 o 2 1 4 3004.91 2959.94 104.87 o 3 1 4 1460.02 1474.69 21.02 o 4 1 4 2796.29 2668.61 38.27 o 5 1 4 46.23 34.31 4.37 o 6 1 4 1574.34 1614.44 25.99 o 7 1 4 1006.67 930.96 38.86 o 8 1 4 128.04 175.39 14.69 o 9 1 4 208.30 224.63 17.24 o -9 2 4 379.49 413.29 17.52 o -8 2 4 148.42 171.78 11.59 o -7 2 4 1369.89 1319.75 28.13 o -6 2 4 232.52 231.46 11.14 o -5 2 4 713.31 722.01 17.67 o -4 2 4 4632.48 4462.64 71.58 o -3 2 4 2666.55 3003.39 49.32 o -2 2 4 14694.55 15118.57 237.98 o -1 2 4 1.31 3.70 2.76 o 0 2 4 1817.73 1836.70 27.00 o 1 2 4 2065.43 2220.37 38.25 o 2 2 4 1827.59 1985.12 29.54 o 3 2 4 2635.33 2734.80 39.60 o 4 2 4 34.39 38.14 3.44 o 5 2 4 4099.07 4149.36 71.23 o 6 2 4 173.62 161.21 12.71 o 7 2 4 406.38 420.54 22.55 o 8 2 4 354.63 354.40 20.94 o 9 2 4 9.04 2.67 14.14 o -9 3 4 487.52 530.97 27.98 o -8 3 4 417.85 422.30 18.52 o -7 3 4 14.42 45.70 10.19 o -6 3 4 231.96 256.97 12.92 o -5 3 4 720.22 710.51 19.34 o -4 3 4 792.37 739.71 39.19 o -3 3 4 2452.03 2493.02 92.40 o -2 3 4 338.66 404.45 15.66 o -1 3 4 3028.24 2992.57 59.53 o 0 3 4 343.61 355.33 9.44 o 1 3 4 1024.50 1172.91 19.98 o 2 3 4 3456.24 3704.50 53.50 o 3 3 4 147.53 145.21 6.93 o 4 3 4 4433.41 4592.95 65.58 o 5 3 4 20.53 0.00 13.61 o 6 3 4 552.66 571.45 24.54 o 7 3 4 38.93 47.82 18.15 o 8 3 4 38.95 59.58 16.12 o -8 4 4 36.02 39.48 18.50 o -7 4 4 458.74 416.28 33.82 o -6 4 4 91.52 88.67 16.21 o -5 4 4 259.47 296.21 19.97 o -4 4 4 587.50 590.02 24.30 o -3 4 4 319.58 345.71 18.62 o -2 4 4 1391.94 1504.61 38.85 o -1 4 4 23.05 17.05 7.46 o 0 4 4 968.85 885.21 18.29 o 1 4 4 389.94 383.00 12.16 o 2 4 4 200.76 234.28 10.29 o 3 4 4 497.73 510.56 18.95 o 4 4 4 51.12 60.58 12.97 o 5 4 4 727.75 754.58 29.50 o 6 4 4 212.47 218.88 19.51 o 7 4 4 88.41 82.13 17.69 o -6 5 4 542.09 518.54 36.16 o -5 5 4 0.98 0.00 14.60 o -4 5 4 231.33 244.99 20.19 o -3 5 4 154.34 144.63 16.07 o -2 5 4 12.17 7.45 11.36 o -1 5 4 731.74 679.87 40.56 o 0 5 4 485.03 442.59 16.88 o 1 5 4 550.84 528.78 23.98 o 2 5 4 139.54 145.60 26.87 o 3 5 4 119.53 141.37 17.32 o 4 5 4 3.65 0.00 14.73 o 5 5 4 3.27 0.00 15.03 o -2 6 4 12.22 6.28 13.39 o -1 6 4 9.83 27.54 12.28 o 0 6 4 252.49 237.58 17.30 o 1 6 4 32.36 5.77 17.87 o 2 6 4 168.08 228.24 25.57 o -10 1 5 0.34 0.00 12.10 o -9 1 5 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