#------------------------------------------------------------------------------ #$Date: 2016-04-15 05:23:17 +0300 (Fri, 15 Apr 2016) $ #$Revision: 182129 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020485.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_2020485 _cell_angle_alpha 90.000 _cell_angle_beta 97.152 _cell_angle_gamma 90.000 _cell_length_a 8.4228 _cell_length_b 7.9082 _cell_length_c 16.2102 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file fa33832sup5.hkl _cod_data_source_block 2 _shelx_title ' bn_l-BM2omet in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.14 _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 4 0 0 819.34 837.68 14.18 o 6 0 0 58.27 55.34 1.41 o 8 0 0 106.07 105.10 1.83 o 2 1 0 7.96 14.52 1.37 o 3 1 0 411.43 390.61 5.97 o 4 1 0 1265.23 1168.47 37.06 o 5 1 0 132.94 131.33 1.68 o 6 1 0 5.91 4.98 0.31 o 7 1 0 54.22 52.60 1.04 o 8 1 0 71.98 70.32 1.37 o 9 1 0 10.45 10.40 0.50 o 0 2 0 748.42 759.40 7.79 o 1 2 0 747.99 720.74 9.01 o 3 2 0 6.84 4.82 0.75 o 4 2 0 54.92 61.26 3.93 o 5 2 0 497.83 527.78 3.08 o 6 2 0 4.75 15.78 5.58 o 7 2 0 106.29 107.30 1.55 o 8 2 0 3.40 2.90 0.35 o 9 2 0 19.26 19.33 1.20 o 1 3 0 77.38 76.70 1.20 o 2 3 0 841.01 831.07 14.29 o 3 3 0 282.54 307.07 4.56 o 4 3 0 4.29 4.55 0.30 o 5 3 0 249.98 255.25 1.77 o 6 3 0 748.79 734.87 3.93 o 7 3 0 8.48 7.25 0.46 o 8 3 0 12.35 13.27 1.39 o 9 3 0 15.36 14.65 0.84 o 1 4 0 567.60 604.84 37.14 o 2 4 0 8.48 4.25 0.53 o 3 4 0 11.76 18.47 0.87 o 4 4 0 30.69 30.86 0.84 o 5 4 0 92.43 95.54 1.72 o 6 4 0 0.19 0.49 0.28 o 7 4 0 6.39 7.68 0.73 o 8 4 0 31.36 30.01 1.94 o 9 4 0 41.83 40.57 1.77 o 1 5 0 471.23 510.95 3.94 o 2 5 0 30.55 34.84 1.06 o 3 5 0 87.60 89.63 2.00 o 4 5 0 65.97 66.91 1.29 o 5 5 0 48.66 48.41 1.17 o 6 5 0 1.30 0.73 0.33 o 7 5 0 46.86 48.44 2.06 o 8 5 0 3.21 2.58 0.56 o 0 6 0 148.67 136.60 3.95 o 1 6 0 95.50 101.58 4.67 o 2 6 0 302.87 313.37 4.49 o 3 6 0 29.23 28.12 1.15 o 4 6 0 117.68 119.83 2.34 o 5 6 0 71.84 74.24 1.76 o 6 6 0 21.91 22.12 1.13 o 7 6 0 1.14 0.65 0.37 o 1 7 0 68.13 67.65 2.97 o 2 7 0 3.25 2.12 0.43 o 3 7 0 1.51 3.21 0.69 o 4 7 0 25.25 28.21 1.36 o 5 7 0 16.28 13.78 1.27 o 6 7 0 69.55 69.82 2.40 o 0 8 0 193.61 176.75 4.19 o 1 8 0 3.05 3.15 0.39 o 2 8 0 32.88 33.38 1.98 o 3 8 0 35.01 38.03 1.73 o 4 8 0 7.54 8.88 0.96 o 5 8 0 9.02 9.17 0.85 o 1 9 0 5.00 4.20 0.46 o 2 9 0 1.79 2.53 0.37 o -9 0 1 25.28 24.47 1.23 o -7 0 1 0.42 0.15 0.55 o -5 0 1 1537.87 1638.26 31.80 o -3 0 1 32.71 22.45 1.94 o 1 0 1 499.02 427.55 5.03 o 3 0 1 429.99 427.83 8.51 o 5 0 1 41.39 41.71 1.07 o 7 0 1 105.12 107.28 2.06 o 9 0 1 0.12 0.65 0.46 o -9 1 1 0.62 0.53 0.17 o -8 1 1 9.71 10.47 0.63 o -7 1 1 17.83 17.22 0.74 o -6 1 1 511.29 523.10 6.29 o -5 1 1 794.36 848.91 9.01 o -4 1 1 27.84 23.51 2.56 o 0 1 1 17.24 16.61 0.60 o 4 1 1 1248.78 1295.19 12.87 o 5 1 1 219.45 214.93 1.76 o 6 1 1 1.20 1.12 0.19 o 7 1 1 67.26 74.89 1.83 o 8 1 1 3.49 3.00 0.27 o 9 1 1 49.44 48.22 1.93 o -9 2 1 14.24 11.54 0.50 o -8 2 1 32.18 32.82 1.06 o -7 2 1 1.53 1.90 0.43 o -6 2 1 66.70 66.99 1.21 o -5 2 1 14.59 15.44 0.57 o -4 2 1 35.34 33.79 2.20 o -3 2 1 1106.48 1059.05 10.35 o -2 2 1 1765.98 1755.70 17.40 o -1 2 1 893.37 889.92 10.48 o 2 2 1 131.10 137.89 2.43 o 3 2 1 147.34 142.83 3.06 o 4 2 1 3267.88 3065.14 16.91 o 5 2 1 76.66 75.66 1.09 o 6 2 1 90.71 90.75 1.21 o 7 2 1 15.52 16.37 0.66 o 8 2 1 0.97 1.67 0.23 o 9 2 1 11.45 11.90 0.79 o -9 3 1 4.16 3.67 0.46 o -8 3 1 6.30 7.15 0.65 o -7 3 1 350.42 372.57 4.48 o -6 3 1 108.34 106.42 1.31 o -5 3 1 211.71 210.38 1.59 o -4 3 1 815.09 880.62 3.81 o -3 3 1 0.54 0.98 0.51 o -2 3 1 1059.57 1119.58 14.42 o -1 3 1 333.64 391.79 9.42 o 0 3 1 19.74 21.26 1.14 o 1 3 1 376.14 340.00 4.09 o 2 3 1 111.72 129.09 3.00 o 3 3 1 16.49 19.49 1.25 o 4 3 1 307.94 336.61 2.15 o 5 3 1 878.64 865.63 3.56 o 6 3 1 2.04 2.84 0.39 o 7 3 1 13.83 15.08 0.71 o 8 3 1 31.11 35.36 1.43 o 9 3 1 10.09 10.25 0.68 o -9 4 1 17.21 16.32 1.16 o -8 4 1 193.93 188.07 4.80 o -7 4 1 1.22 2.40 0.78 o -6 4 1 23.82 24.58 0.84 o -5 4 1 73.27 72.42 1.32 o -4 4 1 302.84 301.73 2.54 o -3 4 1 336.51 375.84 3.55 o -2 4 1 26.25 30.00 3.07 o -1 4 1 64.72 71.19 4.07 o 0 4 1 658.90 701.98 17.68 o 1 4 1 364.46 399.80 11.07 o 2 4 1 41.24 34.38 1.27 o 3 4 1 0.01 0.38 0.15 o 4 4 1 514.18 509.41 3.30 o 5 4 1 106.81 97.83 1.59 o 6 4 1 193.21 189.42 3.55 o 7 4 1 4.65 4.31 0.58 o 8 4 1 16.60 16.55 0.94 o -8 5 1 53.82 51.57 2.22 o -7 5 1 1.15 0.72 0.28 o -6 5 1 17.88 17.95 0.88 o -5 5 1 17.49 18.70 0.74 o -4 5 1 596.94 599.95 3.82 o -3 5 1 6.19 6.00 0.66 o -2 5 1 476.90 516.22 6.66 o -1 5 1 71.99 77.78 2.43 o 0 5 1 0.51 0.66 0.32 o 1 5 1 297.40 324.42 5.55 o 2 5 1 565.29 605.68 4.56 o 3 5 1 92.34 98.08 1.63 o 4 5 1 113.60 117.08 1.73 o 5 5 1 46.88 47.01 1.44 o 6 5 1 8.08 7.83 0.75 o 7 5 1 25.16 22.64 1.14 o 8 5 1 51.69 48.83 2.11 o -7 6 1 26.43 25.72 1.47 o -6 6 1 14.60 13.91 0.91 o -5 6 1 2.88 3.92 0.45 o -4 6 1 45.47 41.52 1.22 o -3 6 1 113.15 103.52 2.18 o -2 6 1 38.53 34.42 1.53 o -1 6 1 132.81 141.73 4.26 o 0 6 1 154.20 167.46 3.05 o 1 6 1 120.23 120.43 2.59 o 2 6 1 49.38 54.89 1.85 o 3 6 1 26.33 24.89 1.07 o 4 6 1 78.89 86.08 1.99 o 5 6 1 0.46 0.11 0.23 o 6 6 1 1.96 1.84 0.76 o 7 6 1 5.01 5.18 0.72 o -6 7 1 60.27 65.50 2.32 o -5 7 1 14.58 15.11 0.93 o -4 7 1 22.38 24.22 1.04 o -3 7 1 9.26 9.51 0.68 o -2 7 1 90.87 87.94 3.17 o -1 7 1 4.43 4.61 0.88 o 0 7 1 5.06 4.53 0.56 o 1 7 1 181.10 179.17 4.76 o 2 7 1 26.70 25.42 1.60 o 3 7 1 36.12 36.41 1.58 o 4 7 1 4.39 3.76 0.56 o 5 7 1 0.83 0.88 0.48 o 6 7 1 8.73 7.70 0.58 o -5 8 1 20.66 21.58 1.29 o -4 8 1 0.11 0.55 0.29 o -3 8 1 1.70 2.59 0.46 o -2 8 1 54.35 54.64 3.69 o -1 8 1 1.28 0.56 0.38 o 0 8 1 4.33 5.29 0.48 o 1 8 1 0.21 0.20 0.27 o 2 8 1 98.32 92.84 3.07 o 3 8 1 9.86 9.26 0.74 o 4 8 1 22.22 26.33 2.25 o 5 8 1 1.36 1.56 0.41 o -2 9 1 0.39 0.46 0.17 o -1 9 1 6.04 4.64 0.32 o 0 9 1 5.14 3.39 0.33 o 1 9 1 0.42 0.79 0.24 o 2 9 1 3.11 1.84 0.31 o -10 0 2 4.69 5.47 0.69 o -8 0 2 596.92 610.27 8.04 o -6 0 2 9.70 7.14 1.59 o -4 0 2 131.69 125.92 5.40 o 4 0 2 2.85 1.31 0.71 o 6 0 2 210.82 226.41 7.38 o 8 0 2 35.00 39.24 1.13 o -9 1 2 5.36 3.78 0.32 o -8 1 2 28.91 28.79 1.03 o -7 1 2 242.14 249.82 2.70 o -6 1 2 0.81 1.04 0.25 o -5 1 2 80.87 96.80 1.43 o -4 1 2 37.96 37.87 3.20 o -3 1 2 530.92 557.35 10.48 o 3 1 2 100.04 102.68 3.11 o 4 1 2 1122.04 1132.91 12.27 o 5 1 2 57.60 53.43 0.99 o 6 1 2 316.05 320.07 2.45 o 7 1 2 22.96 23.47 0.75 o 8 1 2 54.39 56.51 1.04 o 9 1 2 95.09 91.76 2.11 o -9 2 2 7.78 7.11 0.44 o -8 2 2 6.59 5.20 0.45 o -7 2 2 2.45 3.47 0.33 o -6 2 2 0.65 1.21 0.38 o -5 2 2 20.29 20.82 0.62 o -4 2 2 1569.53 1558.36 14.76 o -2 2 2 740.75 726.19 11.50 o -1 2 2 29.13 27.64 1.99 o 0 2 2 74.85 76.11 2.29 o 1 2 2 74.66 94.71 1.89 o 2 2 2 292.92 303.76 4.12 o 3 2 2 3.08 2.30 0.43 o 4 2 2 7.31 6.40 0.38 o 5 2 2 518.50 527.64 2.92 o 6 2 2 36.45 35.06 0.83 o 7 2 2 5.83 6.56 0.43 o 8 2 2 57.95 59.23 1.39 o 9 2 2 30.25 30.86 1.35 o -9 3 2 41.38 42.14 2.05 o -8 3 2 3.08 3.98 0.65 o -7 3 2 253.44 260.43 2.98 o -6 3 2 53.42 51.58 1.00 o -5 3 2 9.35 9.36 0.41 o -4 3 2 470.04 519.57 3.72 o -3 3 2 7.10 2.48 0.57 o -1 3 2 146.72 154.18 5.42 o 1 3 2 320.16 319.12 4.50 o 2 3 2 596.73 614.12 9.90 o 3 3 2 35.42 33.80 1.56 o 4 3 2 481.32 486.59 2.53 o 5 3 2 12.18 11.53 0.46 o 6 3 2 40.18 37.05 0.88 o 7 3 2 13.62 13.16 0.97 o 8 3 2 7.03 6.94 0.54 o 9 3 2 60.73 61.29 2.29 o -9 4 2 0.21 0.08 0.25 o -8 4 2 68.47 65.83 2.87 o -7 4 2 10.23 10.56 0.95 o -6 4 2 4.78 5.72 0.48 o -5 4 2 237.50 234.76 2.60 o -4 4 2 103.10 98.83 1.66 o -3 4 2 114.61 137.21 1.79 o -2 4 2 9.29 7.87 1.58 o -1 4 2 837.81 837.50 14.48 o 0 4 2 792.02 864.84 14.00 o 1 4 2 246.97 289.24 5.23 o 2 4 2 1565.08 1759.20 13.77 o 3 4 2 403.09 418.00 3.43 o 4 4 2 81.53 68.86 1.26 o 5 4 2 17.92 15.92 1.03 o 6 4 2 3.14 2.40 0.48 o 7 4 2 2.76 3.07 0.51 o 8 4 2 75.27 73.17 1.90 o -8 5 2 35.46 27.92 1.65 o -7 5 2 5.53 3.96 0.80 o -6 5 2 78.95 75.92 1.43 o -5 5 2 6.10 5.52 0.42 o -4 5 2 432.57 415.41 3.61 o -3 5 2 218.45 224.33 2.93 o -2 5 2 2.41 3.34 0.48 o -1 5 2 36.31 41.01 3.64 o 0 5 2 85.17 91.21 2.43 o 1 5 2 92.42 111.86 3.23 o 2 5 2 15.19 11.35 0.79 o 3 5 2 361.37 337.54 3.62 o 4 5 2 18.91 20.91 0.83 o 5 5 2 1.48 1.57 0.40 o 6 5 2 3.85 4.06 0.58 o 7 5 2 104.25 105.50 2.45 o 8 5 2 5.54 4.37 0.67 o -7 6 2 15.52 13.54 1.16 o -6 6 2 0.62 0.43 0.20 o -5 6 2 31.66 31.31 1.05 o -4 6 2 341.33 347.17 3.51 o -3 6 2 31.06 30.74 1.16 o -2 6 2 9.78 9.76 0.86 o -1 6 2 95.42 95.60 3.55 o 0 6 2 133.55 143.32 2.83 o 1 6 2 29.67 32.88 1.96 o 2 6 2 63.40 63.31 1.98 o 3 6 2 65.77 65.47 1.70 o 4 6 2 7.68 7.10 0.76 o 5 6 2 4.29 6.07 1.31 o 6 6 2 231.09 243.10 4.49 o 7 6 2 8.51 5.73 0.51 o -6 7 2 17.22 18.56 1.24 o -5 7 2 7.82 7.16 0.67 o -4 7 2 241.91 242.04 5.16 o -3 7 2 15.51 16.24 1.11 o -2 7 2 30.86 32.03 1.68 o -1 7 2 15.53 11.83 0.91 o 0 7 2 67.46 70.13 3.84 o 1 7 2 120.99 116.78 3.43 o 2 7 2 25.35 30.32 1.42 o 3 7 2 22.70 22.06 1.24 o 4 7 2 59.52 58.29 2.69 o 5 7 2 54.92 56.81 2.46 o 6 7 2 0.03 0.22 0.20 o -5 8 2 0.09 0.70 0.37 o -4 8 2 5.94 5.54 0.56 o -3 8 2 48.35 47.79 2.37 o -2 8 2 5.01 4.41 0.49 o -1 8 2 2.22 2.53 0.44 o 0 8 2 14.75 14.01 0.73 o 1 8 2 96.61 94.30 1.88 o 2 8 2 35.61 34.51 1.26 o 3 8 2 12.94 13.83 0.89 o 4 8 2 0.26 0.23 0.21 o 5 8 2 0.01 0.03 0.22 o -2 9 2 28.65 32.16 1.92 o -1 9 2 0.13 0.04 0.13 o 0 9 2 12.89 11.21 0.57 o 1 9 2 0.46 1.03 0.41 o 2 9 2 57.19 54.57 2.15 o -9 0 3 0.61 0.86 0.34 o -7 0 3 46.54 44.72 2.14 o -5 0 3 3.38 4.97 1.33 o -3 0 3 39.75 32.26 2.29 o 1 0 3 684.06 675.27 8.34 o 5 0 3 99.24 95.07 1.69 o 7 0 3 3.80 4.22 0.41 o 9 0 3 45.63 47.12 1.55 o -9 1 3 21.22 20.92 0.70 o -8 1 3 6.22 7.51 0.54 o -7 1 3 78.13 79.25 2.03 o -6 1 3 55.73 57.70 1.43 o -5 1 3 341.07 366.77 3.65 o -4 1 3 414.22 420.05 10.66 o -2 1 3 6.50 5.88 2.02 o 1 1 3 46.68 55.52 1.70 o 3 1 3 81.00 104.37 3.51 o 4 1 3 2392.57 2323.19 34.41 o 5 1 3 63.55 56.38 0.98 o 6 1 3 26.86 26.05 0.72 o 7 1 3 186.55 181.49 1.91 o 8 1 3 74.50 73.19 1.39 o 9 1 3 10.23 9.65 0.55 o -9 2 3 0.23 0.34 0.16 o -8 2 3 150.90 154.82 2.28 o -7 2 3 13.91 12.77 0.80 o -6 2 3 20.67 17.94 0.71 o -5 2 3 46.86 50.03 1.28 o -4 2 3 2346.43 2353.24 27.53 o -3 2 3 866.98 894.90 15.05 o -2 2 3 120.95 116.29 4.73 o -1 2 3 919.65 914.26 12.18 o 1 2 3 621.72 640.58 10.95 o 2 2 3 25.96 25.22 1.38 o 3 2 3 685.73 675.43 8.43 o 4 2 3 698.21 723.19 4.08 o 5 2 3 31.22 33.31 0.88 o 6 2 3 788.60 774.36 6.44 o 7 2 3 44.21 45.57 1.16 o 8 2 3 44.30 47.56 1.39 o 9 2 3 1.55 1.84 0.26 o -9 3 3 10.75 9.72 1.02 o -8 3 3 32.12 31.92 1.13 o -7 3 3 195.35 198.93 2.61 o -6 3 3 84.85 89.41 2.54 o -5 3 3 136.31 142.04 1.89 o -4 3 3 12.90 12.03 0.67 o -3 3 3 293.07 291.14 5.76 o -2 3 3 332.56 387.10 11.99 o -1 3 3 165.66 149.20 5.71 o 0 3 3 11.60 11.74 1.59 o 1 3 3 143.48 152.79 5.76 o 2 3 3 112.38 115.82 2.46 o 3 3 3 831.36 943.69 5.99 o 4 3 3 476.72 497.11 5.03 o 5 3 3 320.98 334.18 3.68 o 6 3 3 236.50 244.92 3.18 o 7 3 3 75.29 78.44 1.87 o 8 3 3 9.95 11.36 0.66 o 9 3 3 7.43 6.99 0.79 o -9 4 3 1.01 0.74 0.34 o -8 4 3 164.81 162.49 4.45 o -7 4 3 0.08 1.27 0.46 o -6 4 3 1589.23 1565.39 9.00 o -5 4 3 125.06 114.09 1.90 o -4 4 3 5.52 6.97 0.46 o -3 4 3 363.88 339.53 5.07 o -2 4 3 1322.39 1263.67 20.04 o -1 4 3 26.49 30.28 2.92 o 0 4 3 100.05 109.06 5.36 o 1 4 3 93.02 79.06 4.56 o 2 4 3 401.53 434.00 6.01 o 3 4 3 547.72 548.79 3.66 o 4 4 3 15.89 14.51 0.75 o 5 4 3 21.90 20.90 1.19 o 6 4 3 39.24 38.79 1.69 o 7 4 3 41.93 46.65 1.76 o 8 4 3 0.55 0.68 0.28 o -8 5 3 9.05 7.81 0.90 o -7 5 3 5.90 5.30 0.89 o -6 5 3 121.98 125.75 1.82 o -5 5 3 147.14 140.89 1.98 o -4 5 3 13.84 15.97 0.73 o -3 5 3 221.68 226.58 2.99 o -2 5 3 244.61 247.84 3.36 o -1 5 3 6.24 7.22 1.69 o 0 5 3 285.09 301.97 3.39 o 1 5 3 536.71 560.96 11.13 o 2 5 3 677.65 694.21 5.88 o 3 5 3 78.48 79.67 1.71 o 4 5 3 18.00 20.79 0.95 o 5 5 3 22.26 22.10 1.60 o 6 5 3 190.74 191.15 6.17 o 7 5 3 21.07 20.20 1.09 o 8 5 3 5.09 4.15 0.63 o -7 6 3 3.13 3.61 0.64 o -6 6 3 66.18 68.98 1.40 o -5 6 3 13.47 12.56 0.68 o -4 6 3 13.98 13.86 0.86 o -3 6 3 0.07 0.49 0.29 o -2 6 3 171.58 188.37 3.40 o -1 6 3 48.29 42.02 2.40 o 0 6 3 25.12 27.48 1.68 o 1 6 3 147.97 158.57 3.14 o 2 6 3 20.80 22.64 1.20 o 3 6 3 164.00 159.14 3.53 o 4 6 3 0.02 0.56 0.57 o 5 6 3 43.24 47.99 1.71 o 6 6 3 9.98 8.26 0.71 o 7 6 3 0.07 0.29 0.19 o -6 7 3 5.84 6.32 0.73 o -5 7 3 51.32 55.08 1.51 o -4 7 3 34.40 34.76 1.25 o -3 7 3 19.86 19.65 1.22 o -2 7 3 1.17 0.72 0.26 o -1 7 3 41.33 38.12 1.63 o 0 7 3 265.90 272.08 5.55 o 1 7 3 101.71 100.51 1.99 o 2 7 3 6.31 5.77 0.65 o 3 7 3 15.02 15.80 1.20 o 4 7 3 204.74 205.32 10.23 o 5 7 3 27.09 26.73 1.66 o 6 7 3 2.63 1.14 0.38 o -5 8 3 4.41 5.19 0.66 o -4 8 3 35.70 37.90 1.37 o -3 8 3 2.98 3.11 0.39 o -2 8 3 21.44 19.48 1.03 o -1 8 3 21.68 20.22 1.14 o 0 8 3 39.09 40.12 1.54 o 1 8 3 12.23 10.68 0.81 o 2 8 3 3.15 2.88 0.48 o 3 8 3 8.07 9.64 0.73 o 4 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