#------------------------------------------------------------------------------ #$Date: 2017-01-07 04:24:14 +0200 (Sat, 07 Jan 2017) $ #$Revision: 189995 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241998.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_2241998 _cell_angle_alpha 90.000 _cell_angle_beta 100.736 _cell_angle_gamma 90.000 _cell_length_a 6.4243 _cell_length_b 31.8176 _cell_length_c 7.6595 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8352 _cod_data_source_file hb7649Isup2.hkl _cod_data_source_block I _shelx_title ' 29sepe_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.06 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 52.45 55.04 7.49 o 4 0 0 333.54 312.62 27.22 o 6 0 0 3016.94 2808.55 103.98 o 1 1 0 1.26 1.49 2.32 o 2 1 0 698.13 686.06 11.99 o 3 1 0 920.16 988.90 20.03 o 4 1 0 38.44 30.78 12.76 o 5 1 0 13.06 -0.18 17.57 o 6 1 0 12.72 53.52 40.11 o 7 1 0 6.92 57.38 49.08 o 1 2 0 633.83 618.70 10.18 o 2 2 0 341.34 364.56 10.28 o 3 2 0 2572.34 2676.01 33.87 o 4 2 0 26.53 -1.50 12.11 o 5 2 0 184.81 184.57 20.47 o 6 2 0 423.34 402.22 33.40 o 7 2 0 3.44 22.11 68.73 o 1 3 0 436.21 413.65 9.06 o 2 3 0 3454.21 3564.97 33.41 o 3 3 0 2487.82 2637.13 30.53 o 4 3 0 10.73 8.59 12.32 o 5 3 0 2384.98 2133.02 45.53 o 6 3 0 84.83 92.62 28.84 o 7 3 0 52.41 85.07 49.28 o 0 4 0 3880.72 3783.81 208.32 o 1 4 0 1155.98 1151.19 15.74 o 2 4 0 2298.53 2334.97 26.72 o 3 4 0 1981.35 2135.93 28.49 o 4 4 0 429.61 460.53 20.71 o 5 4 0 58.05 80.67 17.62 o 6 4 0 426.89 421.60 38.11 o 7 4 0 0.00 -47.07 47.07 o 1 5 0 14150.74 13971.65 97.63 o 2 5 0 6.06 12.19 5.88 o 3 5 0 802.10 899.58 20.49 o 4 5 0 40.90 43.15 13.31 o 5 5 0 458.14 430.66 23.30 o 6 5 0 212.25 299.98 31.79 o 7 5 0 3.38 59.10 46.88 o 0 6 0 2101.47 2070.36 36.63 o 1 6 0 361.15 361.39 9.09 o 2 6 0 45.57 52.34 6.66 o 3 6 0 5.25 18.20 8.68 o 4 6 0 485.96 470.47 27.65 o 5 6 0 265.99 263.07 23.31 o 6 6 0 323.51 330.60 33.77 o 7 6 0 0.44 -29.52 45.17 o 1 7 0 41.86 53.16 5.09 o 2 7 0 888.39 952.75 18.51 o 3 7 0 25.30 45.01 9.81 o 4 7 0 576.74 561.25 29.22 o 5 7 0 433.70 427.23 24.82 o 6 7 0 326.05 321.33 29.03 o 7 7 0 30.63 63.39 45.49 o 0 8 0 5426.30 5337.74 64.87 o 1 8 0 283.07 295.48 9.26 o 2 8 0 483.70 513.56 14.31 o 3 8 0 337.11 368.04 16.61 o 4 8 0 5.69 4.19 14.39 o 5 8 0 72.26 65.19 19.63 o 6 8 0 1131.70 1111.79 59.37 o 7 8 0 14.37 58.58 56.01 o 1 9 0 327.24 330.95 9.93 o 2 9 0 45.73 37.60 7.46 o 3 9 0 3971.19 4335.76 50.34 o 4 9 0 112.51 104.92 15.54 o 5 9 0 0.61 27.41 21.12 o 6 9 0 125.49 114.93 30.37 o 7 9 0 93.06 137.83 51.78 o 0 10 0 6928.29 6734.17 81.50 o 1 10 0 1529.79 1539.86 21.45 o 2 10 0 655.40 686.27 18.36 o 3 10 0 130.91 145.79 12.43 o 4 10 0 18.44 -14.93 14.93 o 5 10 0 0.50 2.20 22.61 o 6 10 0 6.74 -20.22 33.36 o 7 10 0 2.83 17.99 50.74 o 1 11 0 6.47 8.10 6.14 o 2 11 0 92.19 88.31 9.11 o 3 11 0 5.92 22.39 11.04 o 4 11 0 5.41 -8.18 15.82 o 5 11 0 37.85 52.96 23.32 o 6 11 0 22.29 20.23 36.75 o 7 11 0 20.19 50.49 70.68 o 0 12 0 1924.59 1965.36 37.09 o 1 12 0 49.54 44.96 6.87 o 2 12 0 505.75 506.59 16.63 o 3 12 0 54.81 62.82 12.26 o 4 12 0 176.86 192.49 18.27 o 5 12 0 76.29 83.62 29.25 o 6 12 0 231.63 255.72 34.49 o 7 12 0 65.10 15.01 48.73 o 1 13 0 0.45 -7.06 7.06 o 2 13 0 0.78 -1.24 9.02 o 3 13 0 998.94 988.07 27.93 o 4 13 0 1.46 33.82 17.40 o 5 13 0 0.68 -8.67 25.14 o 6 13 0 162.22 196.10 34.41 o 7 13 0 0.00 -19.41 51.19 o 0 14 0 818.22 843.58 28.91 o 1 14 0 0.14 -7.72 7.72 o 2 14 0 129.20 129.94 10.61 o 3 14 0 104.77 124.29 14.89 o 4 14 0 59.80 31.17 18.25 o 5 14 0 0.10 -15.12 25.54 o 6 14 0 590.54 592.52 42.49 o 7 14 0 36.44 10.59 63.67 o 1 15 0 165.89 166.13 10.52 o 2 15 0 0.20 21.45 10.29 o 3 15 0 10.79 39.09 14.65 o 4 15 0 0.28 -19.13 19.13 o 5 15 0 19.86 -12.07 26.82 o 6 15 0 110.04 126.35 48.20 o 0 16 0 1947.38 1971.37 41.71 o 1 16 0 13.28 16.22 9.10 o 2 16 0 118.62 115.31 12.95 o 3 16 0 0.14 21.66 15.85 o 4 16 0 18.25 24.73 20.27 o 5 16 0 0.10 -23.10 27.38 o 6 16 0 7.24 31.39 37.00 o 1 17 0 63.82 60.06 10.59 o 2 17 0 618.50 635.23 24.66 o 3 17 0 2234.93 2275.52 48.92 o 4 17 0 81.08 109.47 24.31 o 5 17 0 41.67 10.46 29.48 o 6 17 0 208.22 238.31 50.62 o 0 18 0 63.03 87.56 16.72 o 1 18 0 27.74 17.19 11.62 o 2 18 0 930.56 867.31 28.57 o 3 18 0 55.51 63.38 19.04 o 4 18 0 178.54 178.96 26.23 o 5 18 0 0.31 -29.00 29.00 o 6 18 0 11.80 -34.82 43.34 o 1 19 0 72.43 98.01 13.43 o 2 19 0 11.17 24.50 14.52 o 3 19 0 142.35 145.97 20.69 o 4 19 0 139.30 135.17 25.98 o 5 19 0 28.44 80.68 35.64 o 6 19 0 4.15 39.44 40.96 o 0 20 0 164.90 163.52 19.05 o 1 20 0 166.63 149.33 15.20 o 2 20 0 79.02 96.83 17.15 o 3 20 0 383.99 359.17 24.40 o 4 20 0 427.36 448.44 31.69 o 5 20 0 8.60 28.71 35.71 o 6 20 0 92.22 59.90 42.02 o 1 21 0 16.83 4.54 14.15 o 2 21 0 232.42 274.89 19.04 o 3 21 0 892.08 894.43 35.91 o 4 21 0 42.18 83.81 27.24 o 5 21 0 9.34 10.00 38.39 o 6 21 0 0.30 -43.44 45.69 o 0 22 0 647.44 694.27 50.09 o 1 22 0 0.53 12.76 16.10 o 2 22 0 4.71 -0.88 17.49 o 3 22 0 284.99 257.96 26.70 o 4 22 0 0.85 34.87 28.67 o 5 22 0 6.73 6.73 37.92 o 6 22 0 55.70 -25.98 51.10 o 1 23 0 131.07 167.97 19.80 o 2 23 0 164.28 184.46 20.37 o 3 23 0 0.47 4.71 22.69 o 4 23 0 8.19 16.57 30.63 o 5 23 0 58.10 30.80 36.57 o 6 23 0 9.30 -58.45 58.45 o 0 24 0 737.36 691.76 61.53 o 1 24 0 2.69 -13.72 18.93 o 2 24 0 6.92 33.20 20.85 o 3 24 0 419.71 407.07 30.04 o 4 24 0 169.64 252.17 45.60 o 5 24 0 127.44 118.91 48.25 o 1 25 0 54.76 20.06 21.09 o 2 25 0 61.93 93.10 27.77 o 3 25 0 2.87 49.27 26.68 o 4 25 0 51.05 42.66 57.22 o 5 25 0 60.68 28.71 68.51 o 0 26 0 3.58 4.18 31.67 o 1 26 0 5.62 -21.11 21.11 o 2 26 0 708.37 707.73 40.84 o 3 26 0 140.57 136.55 29.42 o 4 26 0 8.29 86.42 35.21 o 5 26 0 88.60 75.65 55.14 o 1 27 0 18.89 1.86 23.26 o 2 27 0 80.92 113.76 25.95 o 3 27 0 226.83 298.76 33.44 o 4 27 0 11.45 94.13 40.77 o 5 27 0 39.81 8.87 104.01 o 0 28 0 0.19 -30.84 37.55 o 1 28 0 8.80 39.81 25.53 o 2 28 0 670.37 689.44 44.51 o 3 28 0 2.70 -16.31 30.80 o 4 28 0 7.27 75.18 39.27 o 5 28 0 6.31 94.09 110.63 o 1 29 0 0.01 -4.63 27.29 o 2 29 0 794.04 821.33 47.67 o 3 29 0 212.18 243.32 41.66 o 4 29 0 0.18 -35.72 59.97 o 0 30 0 194.86 190.52 46.02 o 1 30 0 1.21 31.79 29.97 o 2 30 0 29.00 37.32 33.96 o 3 30 0 5.48 -22.16 50.10 o 4 30 0 53.47 63.13 71.74 o 1 31 0 368.83 337.50 39.32 o 2 31 0 2.62 -0.76 36.89 o 3 31 0 193.37 186.15 46.94 o 4 31 0 2.91 58.61 58.58 o 0 32 0 30.49 58.28 47.42 o 1 32 0 25.55 72.43 36.93 o 2 32 0 30.45 49.01 37.94 o 3 32 0 184.12 195.39 50.87 o 4 32 0 0.46 -28.61 62.73 o 1 33 0 11.08 37.35 44.20 o 2 33 0 382.87 427.93 55.49 o 3 33 0 5.88 17.11 68.18 o 0 34 0 0.06 39.59 67.99 o 1 34 0 3.81 44.45 45.28 o 2 34 0 261.61 315.13 68.68 o 3 34 0 16.16 75.65 66.44 o 1 35 0 237.04 162.63 49.68 o 2 35 0 61.08 104.32 53.78 o 0 36 0 358.07 256.67 67.90 o 1 36 0 1.93 28.71 60.57 o 2 36 0 17.25 119.05 64.06 o 1 37 0 99.80 232.31 59.33 o 0 38 0 3.99 27.40 165.69 o -7 0 1 117.13 57.75 47.35 o -5 0 1 94.79 110.82 28.43 o -3 0 1 2535.48 2591.18 43.02 o -1 0 1 5291.52 4835.71 57.30 o 1 0 1 4777.13 4892.28 96.04 o 3 0 1 5.05 10.63 12.49 o 5 0 1 231.04 256.46 28.83 o 7 0 1 140.43 42.93 175.15 o -7 1 1 53.98 57.26 35.44 o -6 1 1 161.32 139.37 26.68 o -5 1 1 187.15 172.90 21.20 o -4 1 1 288.80 275.77 15.39 o -3 1 1 137.30 141.41 9.42 o -2 1 1 11.80 8.11 5.02 o -1 1 1 7335.50 6981.10 46.73 o 0 1 1 278.45 237.01 6.34 o 1 1 1 13.70 11.12 4.16 o 2 1 1 1892.64 1828.92 20.21 o 3 1 1 20.07 28.12 7.73 o 4 1 1 28.11 43.69 13.56 o 5 1 1 1513.21 1523.18 38.54 o 6 1 1 263.05 324.98 33.86 o 7 1 1 17.38 10.66 68.69 o -7 2 1 40.29 81.00 36.27 o -6 2 1 45.50 83.03 25.45 o -5 2 1 519.08 500.19 26.94 o -4 2 1 177.05 184.30 13.81 o -3 2 1 234.72 249.16 11.72 o -2 2 1 1051.05 1012.28 16.32 o -1 2 1 15.38 10.25 2.68 o 0 2 1 2568.14 2461.63 25.01 o 1 2 1 89.00 97.38 5.14 o 2 2 1 359.79 362.30 10.04 o 3 2 1 743.16 766.72 18.38 o 4 2 1 0.83 14.93 12.98 o 5 2 1 40.22 44.86 18.85 o 6 2 1 25.86 18.09 30.80 o 7 2 1 22.81 53.45 63.26 o -7 3 1 0.39 53.52 42.66 o -6 3 1 3.41 35.48 29.68 o -5 3 1 29.07 11.36 18.09 o -4 3 1 5.11 -10.41 11.11 o -3 3 1 694.85 760.17 17.47 o -2 3 1 380.22 375.73 10.50 o -1 3 1 520.18 469.36 8.26 o 0 3 1 807.81 749.81 10.73 o 1 3 1 948.58 916.46 13.09 o 2 3 1 1108.17 1135.25 17.67 o 3 3 1 342.54 361.99 13.20 o 4 3 1 7.52 4.49 13.07 o 5 3 1 164.24 191.72 20.21 o 6 3 1 53.64 55.36 36.01 o 7 3 1 30.17 43.87 64.22 o -7 4 1 34.60 69.97 41.17 o -6 4 1 444.13 448.97 30.53 o -5 4 1 141.65 113.92 18.88 o -4 4 1 91.84 104.37 12.20 o -3 4 1 322.43 308.77 13.01 o -2 4 1 1902.13 1825.79 21.89 o -1 4 1 2084.96 2012.28 24.02 o 0 4 1 265.64 250.80 6.72 o 1 4 1 194.17 187.78 7.42 o 2 4 1 190.66 198.55 8.87 o 3 4 1 498.62 551.55 16.38 o 4 4 1 262.11 284.74 16.33 o 5 4 1 54.17 64.16 21.50 o 6 4 1 33.97 40.58 43.76 o 7 4 1 191.45 65.47 88.46 o -7 5 1 180.43 177.74 38.88 o -6 5 1 1.65 -20.73 24.79 o -5 5 1 12.96 10.61 20.12 o -4 5 1 0.06 12.81 12.35 o -3 5 1 668.64 685.56 16.97 o -2 5 1 1404.76 1421.68 19.70 o -1 5 1 1922.83 1803.12 22.36 o 0 5 1 2702.54 2577.04 26.01 o 1 5 1 1419.64 1335.27 17.43 o 2 5 1 205.65 269.36 10.50 o 3 5 1 29.49 52.61 9.46 o 4 5 1 91.67 117.19 13.27 o 5 5 1 2014.34 1900.31 45.40 o 6 5 1 14.96 59.94 38.61 o 7 5 1 98.20 70.57 61.48 o -7 6 1 13.69 58.97 49.02 o -6 6 1 239.55 198.51 26.90 o -5 6 1 23.76 12.16 18.75 o -4 6 1 743.66 772.55 29.32 o -3 6 1 90.24 80.71 9.43 o -2 6 1 584.65 607.06 13.91 o -1 6 1 1873.99 1861.83 25.75 o 0 6 1 14530.84 14308.06 99.13 o 1 6 1 2364.43 2317.76 27.31 o 2 6 1 109.80 113.23 8.16 o 3 6 1 705.16 766.49 20.34 o 4 6 1 8.00 6.79 12.44 o 5 6 1 3026.80 2991.80 52.24 o 6 6 1 382.69 374.99 36.05 o 7 6 1 23.79 -51.52 62.66 o -7 7 1 38.91 77.45 39.86 o -6 7 1 1222.80 1101.30 45.39 o -5 7 1 39.21 28.32 24.56 o -4 7 1 19.51 21.85 13.98 o -3 7 1 65.47 65.96 10.18 o -2 7 1 12.18 21.02 5.77 o -1 7 1 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55.57 16.59 o 5 9 1 983.99 1105.92 43.84 o 6 9 1 90.70 152.50 35.79 o 7 9 1 4.64 114.58 78.88 o -7 10 1 41.37 -8.13 47.71 o -6 10 1 1463.23 1483.95 54.91 o -5 10 1 239.26 207.74 29.01 o -4 10 1 725.72 702.51 28.90 o -3 10 1 135.66 148.52 11.97 o -2 10 1 451.15 440.03 12.99 o -1 10 1 68.94 77.29 7.60 o 0 10 1 76.92 77.09 6.19 o 1 10 1 81.25 79.68 7.46 o 2 10 1 3876.39 4320.84 50.10 o 3 10 1 145.51 175.50 14.38 o 4 10 1 284.24 267.53 19.80 o 5 10 1 516.20 586.28 33.87 o 6 10 1 443.46 481.86 40.03 o 7 10 1 6.06 17.91 68.58 o -7 11 1 18.53 18.12 37.11 o -6 11 1 894.11 899.50 47.78 o -5 11 1 137.90 97.71 23.42 o -4 11 1 137.10 152.74 18.71 o -3 11 1 0.34 3.64 10.91 o -2 11 1 12.14 3.13 9.48 o -1 11 1 533.22 498.35 11.48 o 0 11 1 104.06 114.34 7.30 o 1 11 1 1155.06 1146.73 21.14 o 2 11 1 3513.87 3674.56 47.73 o 3 11 1 85.49 83.86 13.10 o 4 11 1 131.99 145.44 18.87 o 5 11 1 30.02 49.63 27.34 o 6 11 1 220.66 218.56 41.59 o 7 11 1 5.34 -29.09 72.91 o -7 12 1 0.28 22.68 40.84 o -6 12 1 916.44 876.12 44.52 o -5 12 1 219.28 280.91 26.39 o -4 12 1 934.70 899.94 39.74 o -3 12 1 449.08 443.15 19.66 o -2 12 1 376.92 378.97 13.84 o -1 12 1 1.27 7.71 5.71 o 0 12 1 2905.46 2864.54 33.37 o 1 12 1 1209.16 1258.65 21.90 o 2 12 1 296.48 313.96 14.52 o 3 12 1 172.25 194.90 15.39 o 4 12 1 11.94 14.88 18.72 o 5 12 1 0.24 5.74 27.79 o 6 12 1 0.20 5.19 32.78 o -7 13 1 0.01 61.46 59.62 o -6 13 1 19.35 53.64 35.33 o -5 13 1 0.83 25.17 24.06 o -4 13 1 4.01 -5.87 17.10 o -3 13 1 6.91 -4.10 11.15 o -2 13 1 37.65 42.91 7.73 o -1 13 1 5318.26 5431.85 53.35 o 0 13 1 49.26 40.11 7.89 o 1 13 1 351.01 381.89 14.55 o 2 13 1 0.16 -6.64 9.96 o 3 13 1 1.37 28.08 14.50 o 4 13 1 13.74 28.13 20.86 o 5 13 1 304.09 365.26 41.84 o 6 13 1 3.00 18.22 36.28 o -7 14 1 15.09 -9.20 42.41 o -6 14 1 204.08 224.96 40.90 o -5 14 1 276.14 308.23 25.98 o -4 14 1 884.44 864.03 32.26 o -3 14 1 1590.53 1586.46 32.20 o -2 14 1 113.24 101.07 9.69 o -1 14 1 1125.28 1199.78 19.61 o 0 14 1 1118.87 1138.92 22.36 o 1 14 1 244.28 254.72 12.22 o 2 14 1 985.03 976.27 23.84 o 3 14 1 240.52 243.47 17.47 o 4 14 1 30.65 22.90 19.19 o 5 14 1 352.91 322.34 30.36 o 6 14 1 463.81 410.82 38.90 o -7 15 1 0.61 -22.68 46.86 o -6 15 1 0.72 24.48 33.95 o -5 15 1 448.69 504.76 34.37 o -4 15 1 413.52 378.93 22.92 o -3 15 1 1253.16 1288.15 29.76 o -2 15 1 6.04 -8.86 11.18 o -1 15 1 3328.52 3505.06 44.12 o 0 15 1 35.53 26.07 8.86 o 1 15 1 690.85 687.15 20.48 o 2 15 1 88.29 92.00 11.66 o 3 15 1 185.16 180.43 17.59 o 4 15 1 5.40 7.50 20.25 o 5 15 1 21.49 37.73 27.15 o 6 15 1 41.33 19.98 42.04 o -6 16 1 49.03 26.25 34.77 o -5 16 1 0.04 -6.11 27.90 o -4 16 1 873.51 909.37 37.59 o -3 16 1 63.17 69.49 13.36 o -2 16 1 483.91 467.60 19.32 o -1 16 1 148.53 157.69 9.96 o 0 16 1 528.91 547.21 17.79 o 1 16 1 20.14 21.39 10.18 o 2 16 1 71.37 63.35 12.16 o 3 16 1 1.59 11.15 15.90 o 4 16 1 0.75 23.12 21.76 o 5 16 1 2.95 27.31 27.72 o 6 16 1 17.22 2.36 43.75 o -6 17 1 137.33 87.02 37.45 o -5 17 1 69.16 73.06 29.85 o -4 17 1 1650.04 1497.26 50.31 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