#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234335.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_2234335_Fobs loop_ _publ_author_name 'Pannu, Ajay Pal Singh' 'Lee, Seona' 'Lee, Yongjae' _publ_section_title ; Diaquabis(pyrazine-2-carboxamide-\k^2^N^1^,O)cobalt(II) dinitrate ; _journal_coeditor_code MW2053 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m512 _journal_page_last m513 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.397 _cell_angle_gamma 90.000 _cell_length_a 10.1490 _cell_length_b 6.7150 _cell_length_c 13.0800 _exptl_crystal_F_000 474.00 _reflns_d_resolution_high 0.7106 _[local]_cod_data_source_file mw2053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' conpy_111031_1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.53 _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 2905.37 3148.16 24.24 o 2 0 0 2658.17 2981.09 60.99 o 3 0 0 7959.48 8226.63 64.81 o 4 0 0 86.85 62.86 4.10 o 5 0 0 2055.88 2314.25 26.86 o 6 0 0 5060.37 5253.92 164.54 o 7 0 0 4542.64 5028.85 83.11 o 8 0 0 2110.08 2288.92 40.34 o 9 0 0 21.85 16.53 2.58 o 10 0 0 185.36 143.54 11.21 o 11 0 0 446.94 460.07 25.74 o 12 0 0 288.25 291.81 23.38 o 1 1 0 802.49 878.26 15.75 o 2 1 0 351.21 329.56 5.81 o 3 1 0 341.08 350.60 5.63 o 4 1 0 136.72 161.62 4.32 o 5 1 0 558.98 632.79 9.88 o 6 1 0 54.70 63.97 3.35 o 7 1 0 192.21 177.97 6.04 o 8 1 0 0.57 1.86 3.15 o 9 1 0 830.88 888.53 20.84 o 10 1 0 1.55 3.54 1.09 o 11 1 0 5.46 4.81 1.37 o 12 1 0 20.71 23.00 3.01 o 0 2 0 3992.56 3284.60 30.31 o 1 2 0 2781.47 2594.93 25.76 o 2 2 0 13.65 6.82 1.06 o 3 2 0 2215.84 2258.27 25.47 o 4 2 0 5053.33 5452.34 50.71 o 5 2 0 43.80 45.03 3.25 o 6 2 0 466.83 425.70 11.67 o 7 2 0 974.57 1065.54 20.01 o 8 2 0 729.54 760.98 17.86 o 9 2 0 662.17 614.74 16.53 o 10 2 0 97.38 96.66 11.52 o 11 2 0 328.11 370.41 15.86 o 1 3 0 430.71 421.46 7.46 o 2 3 0 8.85 14.70 2.44 o 3 3 0 2.82 2.85 0.87 o 4 3 0 24.82 28.90 2.76 o 5 3 0 57.71 44.29 3.64 o 6 3 0 1.71 6.27 5.12 o 7 3 0 1.85 3.99 2.43 o 8 3 0 19.97 20.02 2.43 o 9 3 0 122.23 109.58 5.93 o 10 3 0 51.39 45.86 4.08 o 11 3 0 38.23 38.59 3.98 o 0 4 0 309.42 382.57 14.41 o 1 4 0 896.72 832.20 12.70 o 2 4 0 814.19 816.55 12.91 o 3 4 0 43.05 42.12 3.55 o 4 4 0 1095.12 1133.36 25.31 o 5 4 0 562.89 580.72 17.48 o 6 4 0 2.82 2.69 1.05 o 7 4 0 181.65 194.76 9.99 o 8 4 0 524.94 534.22 12.96 o 9 4 0 163.82 148.91 7.72 o 10 4 0 84.35 94.10 6.69 o 11 4 0 76.42 76.81 10.40 o 1 5 0 354.11 355.75 10.02 o 2 5 0 0.00 0.70 0.55 o 3 5 0 0.90 0.93 0.60 o 4 5 0 136.17 114.62 6.67 o 5 5 0 49.84 44.59 4.32 o 6 5 0 92.60 83.32 6.21 o 7 5 0 44.94 52.66 5.12 o 8 5 0 0.23 0.57 0.58 o 9 5 0 36.55 35.14 4.66 o 10 5 0 5.81 8.32 3.19 o 0 6 0 952.66 970.36 37.99 o 1 6 0 532.80 545.68 18.21 o 2 6 0 329.57 332.14 11.12 o 3 6 0 68.95 67.11 4.62 o 4 6 0 211.75 225.48 9.34 o 5 6 0 625.64 608.30 28.41 o 6 6 0 232.62 226.06 11.37 o 7 6 0 372.22 359.27 19.20 o 1 7 0 4.35 2.72 1.31 o 2 7 0 95.40 88.57 7.09 o 3 7 0 14.89 15.21 2.46 o 4 7 0 31.81 28.57 3.43 o 5 7 0 1.76 1.98 1.03 o 6 7 0 15.72 17.50 5.31 o 0 8 0 238.63 232.62 21.02 o 1 8 0 108.24 121.75 9.88 o 2 8 0 89.33 100.82 8.85 o 3 8 0 339.96 341.73 29.59 o 4 8 0 215.33 173.64 19.14 o -12 1 1 187.81 192.53 10.40 o -11 1 1 646.15 606.09 29.93 o -10 1 1 575.21 583.64 13.09 o -9 1 1 13.97 15.55 2.04 o -8 1 1 1756.65 1808.36 32.56 o -7 1 1 2333.11 2523.37 37.32 o -6 1 1 3.09 7.64 2.42 o -5 1 1 2675.89 2627.94 27.89 o -4 1 1 4742.69 5004.81 36.10 o -3 1 1 551.92 588.17 6.91 o -2 1 1 3823.80 4192.52 84.33 o -1 1 1 9905.59 10129.03 49.09 o 0 1 1 2463.85 2109.62 26.71 o 1 1 1 303.73 324.60 5.16 o 2 1 1 5446.79 5336.67 85.25 o 3 1 1 1495.23 1608.25 27.69 o 4 1 1 2010.84 2083.92 21.67 o 5 1 1 4450.44 4623.65 29.73 o 6 1 1 2871.70 3172.21 93.11 o 7 1 1 980.53 1021.30 19.26 o 8 1 1 6.16 6.37 1.31 o 9 1 1 159.97 189.34 7.94 o 10 1 1 1439.77 1519.46 30.38 o 11 1 1 789.48 842.48 30.16 o -12 2 1 0.30 1.35 0.89 o -11 2 1 13.96 13.01 2.17 o -10 2 1 4.00 4.11 1.22 o -9 2 1 458.18 423.89 12.73 o -8 2 1 3.96 3.71 0.99 o -7 2 1 123.53 125.38 5.14 o -6 2 1 17.30 19.65 1.91 o -5 2 1 393.58 490.80 11.53 o -4 2 1 295.89 320.38 8.07 o -3 2 1 1140.44 1197.67 16.63 o -2 2 1 152.97 152.75 4.79 o -1 2 1 1486.58 1421.95 13.61 o 0 2 1 2351.10 2038.82 17.26 o 1 2 1 1552.69 1546.21 36.86 o 2 2 1 280.39 306.31 6.99 o 3 2 1 2780.72 2913.57 30.80 o 4 2 1 139.25 191.85 6.55 o 5 2 1 21.11 16.89 1.73 o 6 2 1 132.76 149.27 5.51 o 7 2 1 2.76 4.82 1.10 o 8 2 1 107.97 105.53 5.37 o 9 2 1 25.34 30.54 3.10 o 10 2 1 23.94 24.89 2.97 o 11 2 1 2.52 2.31 1.02 o -12 3 1 165.60 171.76 16.80 o -11 3 1 62.63 79.26 10.79 o -10 3 1 184.94 163.95 8.07 o -9 3 1 1785.74 1863.96 51.21 o -8 3 1 357.36 400.17 14.99 o -7 3 1 43.75 38.84 5.20 o -6 3 1 302.90 313.96 10.46 o -5 3 1 2.96 6.76 1.45 o -4 3 1 800.94 837.22 15.22 o -3 3 1 2725.31 2804.89 75.57 o -2 3 1 4565.06 4174.83 116.08 o -1 3 1 271.39 225.47 5.41 o 0 3 1 618.17 612.21 8.98 o 1 3 1 1173.72 1196.98 14.34 o 2 3 1 675.05 628.41 22.64 o 3 3 1 2142.41 2230.76 32.73 o 4 3 1 849.02 901.43 16.25 o 5 3 1 110.77 112.52 5.91 o 7 3 1 138.38 165.89 7.03 o 8 3 1 288.31 255.55 10.43 o 9 3 1 773.57 757.84 19.62 o 10 3 1 332.79 385.14 13.94 o 11 3 1 99.99 100.76 12.13 o -11 4 1 25.27 17.88 4.48 o -10 4 1 25.60 21.45 2.87 o -9 4 1 104.09 110.60 6.24 o -8 4 1 24.03 19.62 2.46 o -7 4 1 139.68 138.41 7.90 o -6 4 1 17.96 19.10 5.64 o -5 4 1 155.53 163.17 7.48 o -4 4 1 79.01 88.31 15.61 o -3 4 1 40.53 50.43 3.19 o -2 4 1 6.91 9.00 1.34 o -1 4 1 491.32 498.98 9.62 o 0 4 1 0.71 0.53 0.35 o 1 4 1 106.60 112.59 4.53 o 2 4 1 16.67 18.27 1.92 o 3 4 1 3.86 7.17 2.19 o 4 4 1 333.11 315.53 11.73 o 5 4 1 26.42 24.84 3.03 o 6 4 1 325.37 315.56 12.61 o 7 4 1 20.75 21.29 3.19 o 8 4 1 45.70 40.65 3.70 o 9 4 1 42.33 38.52 3.79 o 10 4 1 0.89 1.51 0.91 o -10 5 1 47.58 50.30 7.95 o -9 5 1 690.69 612.06 39.23 o -8 5 1 406.01 361.82 28.13 o -7 5 1 42.14 39.45 4.38 o -6 5 1 1259.64 1299.81 39.90 o -5 5 1 351.06 367.63 13.94 o -4 5 1 60.86 63.95 4.15 o -3 5 1 730.94 724.56 16.99 o -2 5 1 811.62 791.18 16.71 o -1 5 1 1146.38 1175.00 26.44 o 0 5 1 845.29 851.39 21.16 o 1 5 1 184.05 159.66 6.13 o 2 5 1 976.50 1004.52 21.23 o 3 5 1 5.89 5.79 1.29 o 4 5 1 2.09 8.60 8.90 o 5 5 1 1422.81 1463.70 39.89 o 6 5 1 562.68 576.52 19.74 o 7 5 1 276.06 268.77 12.34 o 8 5 1 114.71 111.00 6.33 o 9 5 1 63.66 73.58 7.35 o -9 6 1 0.09 0.24 0.46 o -8 6 1 38.71 33.87 4.55 o -7 6 1 10.26 11.74 2.66 o -6 6 1 240.27 220.55 9.36 o -5 6 1 172.74 160.78 7.42 o -4 6 1 156.31 150.16 7.40 o -3 6 1 20.97 24.99 2.83 o -2 6 1 0.05 0.93 0.83 o -1 6 1 1.30 1.22 0.81 o 0 6 1 328.00 362.44 14.11 o 1 6 1 10.61 9.04 2.07 o 2 6 1 164.57 164.54 7.50 o 3 6 1 112.71 125.17 6.32 o 4 6 1 816.27 860.84 21.95 o 5 6 1 30.28 28.78 3.25 o 6 6 1 197.98 202.47 11.30 o 7 6 1 5.02 5.08 1.76 o -7 7 1 103.66 102.06 13.96 o -6 7 1 149.16 168.67 9.93 o -5 7 1 940.96 971.34 24.00 o -4 7 1 414.39 425.42 15.10 o -3 7 1 14.94 16.72 2.57 o -2 7 1 256.88 265.24 12.51 o -1 7 1 204.82 213.05 11.08 o 0 7 1 124.70 149.83 9.23 o 1 7 1 307.66 317.99 13.85 o 2 7 1 515.98 518.86 15.25 o 3 7 1 393.91 435.81 15.22 o 4 7 1 116.54 113.28 6.74 o 5 7 1 155.16 136.25 8.58 o 6 7 1 282.74 263.38 24.67 o -4 8 1 73.24 83.66 12.18 o -3 8 1 2.22 1.72 1.72 o -2 8 1 52.18 54.48 5.93 o -1 8 1 39.66 38.03 5.00 o 0 8 1 54.86 56.75 6.22 o 1 8 1 11.03 9.82 2.65 o 2 8 1 2.38 3.33 1.63 o -12 0 2 276.98 261.45 21.08 o -11 0 2 810.22 845.88 27.69 o -10 0 2 592.27 588.05 21.69 o -9 0 2 344.77 344.75 12.45 o -8 0 2 289.47 192.03 11.45 o -7 0 2 356.31 480.31 58.49 o -6 0 2 1917.36 1875.10 21.89 o -5 0 2 1806.45 1759.17 20.82 o -4 0 2 35.62 39.89 2.23 o -3 0 2 2786.62 2759.16 72.22 o -2 0 2 1542.00 1543.24 24.82 o 0 0 2 2408.45 2048.05 23.30 o 1 0 2 513.67 649.74 8.31 o 2 0 2 715.31 722.96 10.47 o 3 0 2 61.36 56.92 3.02 o 4 0 2 5322.15 5483.65 62.50 o 5 0 2 679.15 758.05 26.73 o 6 0 2 1003.46 1093.21 18.97 o 7 0 2 4954.65 5337.56 69.33 o 8 0 2 187.47 176.15 8.90 o 9 0 2 27.55 21.89 4.43 o 10 0 2 1327.50 1430.14 48.02 o 11 0 2 95.84 111.46 12.39 o -12 1 2 6.87 9.21 1.84 o -11 1 2 12.98 16.37 2.32 o -10 1 2 573.15 573.23 12.53 o -9 1 2 39.21 44.24 3.30 o -8 1 2 200.75 206.43 7.20 o -7 1 2 78.07 77.98 3.75 o -6 1 2 636.83 735.25 10.91 o -5 1 2 791.91 868.68 11.33 o -4 1 2 3636.30 3945.90 60.51 o -3 1 2 0.14 0.22 0.15 o -2 1 2 3205.57 3240.54 28.06 o -1 1 2 582.82 523.59 5.64 o 0 1 2 563.75 563.07 5.97 o 1 1 2 1527.59 1453.43 48.42 o 2 1 2 889.31 859.79 17.01 o 3 1 2 1184.50 1330.36 20.43 o 4 1 2 1.86 2.58 0.60 o 5 1 2 256.30 235.55 6.31 o 6 1 2 262.81 266.10 7.30 o 7 1 2 21.99 26.44 2.50 o 8 1 2 0.00 1.67 1.23 o 9 1 2 22.10 25.40 2.85 o 10 1 2 1.05 2.05 0.85 o 11 1 2 32.63 40.86 4.04 o -12 2 2 128.50 128.76 8.08 o -11 2 2 496.21 535.57 16.53 o -10 2 2 880.06 847.73 25.89 o -9 2 2 159.66 137.27 7.88 o -8 2 2 18.40 22.70 2.32 o -7 2 2 686.04 709.21 14.55 o -6 2 2 1218.81 1192.02 15.00 o -5 2 2 1482.55 1608.99 22.99 o -4 2 2 2799.55 2966.37 31.65 o -3 2 2 3327.68 3071.90 31.26 o -2 2 2 2319.11 2112.65 29.53 o -1 2 2 274.02 244.74 4.56 o 0 2 2 379.67 328.13 5.24 o 1 2 2 3435.27 3341.78 111.33 o 2 2 2 2935.91 3147.32 31.41 o 3 2 2 7886.88 8550.01 253.81 o 4 2 2 749.97 726.90 13.61 o 5 2 2 8.57 5.08 0.97 o 6 2 2 519.91 567.62 12.94 o 7 2 2 228.53 247.64 8.59 o 8 2 2 1314.24 1449.15 29.33 o 9 2 2 953.47 916.32 76.32 o 10 2 2 402.02 408.02 46.70 o 11 2 2 358.36 354.28 39.87 o -12 3 2 2.29 8.49 3.20 o -11 3 2 1.68 1.19 0.82 o -10 3 2 25.38 19.36 2.55 o -9 3 2 90.47 94.85 5.28 o -8 3 2 51.12 50.75 3.63 o -7 3 2 91.17 82.87 4.30 o -6 3 2 301.29 300.37 10.06 o -5 3 2 82.86 89.39 5.01 o -4 3 2 40.35 36.47 3.07 o -3 3 2 26.88 21.55 2.26 o -2 3 2 57.39 36.48 2.78 o -1 3 2 30.13 36.09 2.16 o 0 3 2 227.51 192.44 4.94 o 1 3 2 467.24 492.26 9.86 o 2 3 2 739.44 778.53 29.01 o 3 3 2 6.43 5.46 1.18 o 4 3 2 245.27 275.01 8.81 o 5 3 2 40.10 38.90 3.56 o 6 3 2 138.05 132.43 5.68 o 7 3 2 34.95 36.68 3.99 o 8 3 2 44.45 49.53 3.98 o 9 3 2 16.54 16.43 2.43 o 10 3 2 0.85 2.18 1.01 o -11 4 2 151.76 146.68 14.80 o -10 4 2 339.40 340.21 14.88 o -9 4 2 346.53 301.37 24.92 o -8 4 2 65.35 61.26 4.20 o -7 4 2 726.31 733.81 21.91 o -6 4 2 1987.64 2001.08 46.04 o -5 4 2 127.46 115.09 6.24 o -4 4 2 559.16 578.91 15.97 o -3 4 2 2382.43 2246.39 33.27 o -2 4 2 929.03 890.79 13.35 o -1 4 2 100.69 71.19 4.32 o 0 4 2 392.23 366.42 8.12 o 1 4 2 1541.04 1530.93 20.76 o 2 4 2 2538.33 2527.92 63.97 o 3 4 2 1441.67 1497.55 45.49 o 4 4 2 369.50 390.05 19.95 o 5 4 2 813.72 844.43 23.04 o 6 4 2 107.96 115.52 6.98 o 7 4 2 3.20 6.31 1.45 o 8 4 2 1252.62 1266.42 32.18 o 9 4 2 773.48 708.62 49.63 o 10 4 2 20.56 26.18 5.62 o -10 5 2 117.64 127.04 13.53 o -9 5 2 74.95 74.61 7.16 o -8 5 2 17.33 17.36 3.04 o -7 5 2 92.93 92.46 6.62 o -6 5 2 274.46 263.43 11.85 o -5 5 2 583.83 606.17 15.77 o -4 5 2 466.66 451.27 12.63 o -3 5 2 0.15 0.90 0.59 o -2 5 2 317.49 330.26 9.70 o -1 5 2 1.08 0.74 0.69 o 0 5 2 98.51 97.15 4.71 o 1 5 2 12.61 14.31 2.48 o 2 5 2 136.30 131.65 5.75 o 3 5 2 212.79 199.41 7.82 o 4 5 2 15.12 16.55 2.61 o 5 5 2 151.34 143.66 8.33 o 6 5 2 0.39 1.53 0.86 o 7 5 2 7.17 7.57 2.05 o 8 5 2 0.85 1.22 0.85 o 9 5 2 14.06 15.08 4.25 o -9 6 2 90.63 19.97 4.64 o -8 6 2 137.97 124.20 10.71 o -7 6 2 183.85 177.39 8.84 o -6 6 2 606.79 604.84 16.45 o -5 6 2 422.05 413.78 11.83 o -4 6 2 5.30 4.97 1.35 o -3 6 2 429.20 433.05 13.42 o -2 6 2 726.29 717.24 21.77 o -1 6 2 273.08 302.56 12.64 o 0 6 2 509.49 522.51 17.74 o 1 6 2 659.40 655.87 16.88 o 2 6 2 194.66 202.34 8.54 o 3 6 2 34.65 46.00 3.90 o 4 6 2 341.48 337.15 10.70 o 5 6 2 1120.67 1158.76 29.78 o 6 6 2 131.76 125.20 14.42 o 7 6 2 91.31 91.72 8.07 o -8 7 2 0.19 2.33 2.21 o -7 7 2 7.67 10.18 4.02 o -6 7 2 8.78 7.93 1.90 o -5 7 2 18.01 18.73 2.81 o -4 7 2 0.23 1.27 0.90 o -3 7 2 9.85 14.49 5.65 o -2 7 2 12.55 12.59 2.66 o -1 7 2 47.28 37.23 4.50 o 0 7 2 8.58 9.22 2.30 o 1 7 2 2.81 2.47 1.29 o 2 7 2 14.50 19.56 2.73 o 3 7 2 1.72 1.62 0.93 o 4 7 2 86.01 91.77 6.71 o 5 7 2 8.98 10.31 2.19 o -4 8 2 175.50 154.06 17.21 o -3 8 2 52.69 57.66 9.49 o -2 8 2 195.28 212.97 19.92 o -1 8 2 104.74 112.18 14.36 o 0 8 2 38.95 37.11 4.91 o 1 8 2 234.76 241.94 15.28 o 2 8 2 69.78 84.79 11.03 o -13 1 3 123.27 115.13 9.28 o -12 1 3 412.44 437.36 17.77 o -11 1 3 151.90 151.84 8.91 o -10 1 3 5.89 8.33 2.90 o -9 1 3 221.75 225.63 7.89 o -8 1 3 1066.54 1125.12 23.13 o -7 1 3 919.49 890.11 16.19 o -6 1 3 763.85 787.08 10.96 o -5 1 3 1084.87 1146.27 12.97 o -4 1 3 1680.54 1625.69 16.62 o -3 1 3 628.06 673.89 15.05 o -2 1 3 5199.87 5300.39 117.84 o 1 1 3 329.46 353.51 6.00 o 2 1 3 950.17 1012.54 13.75 o 3 1 3 921.02 877.74 18.35 o 4 1 3 21.64 17.89 3.01 o 5 1 3 435.85 456.47 9.30 o 6 1 3 1128.08 1214.79 42.25 o 7 1 3 1507.18 1697.62 38.73 o 8 1 3 408.53 406.32 14.50 o 9 1 3 158.18 182.73 7.68 o 10 1 3 287.77 335.20 12.56 o 11 1 3 262.51 262.88 22.16 o -13 2 3 48.70 48.45 7.62 o -12 2 3 57.18 50.97 4.25 o -11 2 3 73.72 70.29 4.73 o -10 2 3 424.44 385.53 10.44 o -9 2 3 222.29 221.53 8.20 o -8 2 3 6.88 7.39 1.29 o -7 2 3 28.88 23.61 2.11 o -6 2 3 214.56 197.44 5.56 o -5 2 3 229.08 239.35 5.63 o -4 2 3 26.64 28.52 2.35 o -3 2 3 28.31 28.82 2.22 o -2 2 3 4323.95 4277.08 60.37 o -1 2 3 509.25 483.16 6.05 o 0 2 3 17.94 34.43 2.04 o 1 2 3 2155.63 2202.82 40.92 o 2 2 3 1.85 7.36 2.46 o 3 2 3 678.52 732.69 16.02 o 4 2 3 359.10 358.76 9.65 o 5 2 3 116.36 137.75 5.20 o 6 2 3 48.75 51.04 5.21 o 7 2 3 829.85 829.44 18.86 o 8 2 3 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