#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181020 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210061.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_2210061_Fobs loop_ _publ_author_name 'Naveen, S.' 'Anil Kumar, K.' 'Channe Gowda, D.' 'Sridhar, M. A.' 'Shashidhara Prasad, J.' _publ_section_title ; N-(2-Nitrobenzylidene)aniline ; _journal_coeditor_code AT2080 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3790 _journal_page_last o3791 _journal_volume 62 _journal_year 2006 _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 94.064 _cell_angle_gamma 90.000 _cell_length_a 11.1780 _cell_length_b 7.7180 _cell_length_c 13.2170 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file at2080Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dcg1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.32 _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 2 0 0 325.24 259.95 4.28 o 5 0 0 466.63 449.68 9.22 o 6 0 0 97.62 80.86 2.35 o 7 0 0 87.32 94.86 2.80 o 8 0 0 169.57 167.63 4.06 o 9 0 0 12.72 15.17 1.42 o 10 0 0 89.62 85.25 3.13 o 11 0 0 388.46 423.61 8.90 o 13 0 0 8.61 8.39 1.74 o 1 1 0 1561.22 1385.06 22.87 o 2 1 0 4699.86 4661.33 61.25 o 3 1 0 291.76 246.61 2.93 o 4 1 0 1036.86 1018.24 15.61 o 5 1 0 61.35 55.35 1.20 o 6 1 0 57.47 68.11 3.61 o 7 1 0 2.52 1.91 0.45 o 8 1 0 0.01 0.55 0.64 o 9 1 0 0.57 -0.35 0.58 o 10 1 0 5.42 4.18 0.77 o 11 1 0 2.91 3.03 0.96 o 12 1 0 11.73 13.63 2.84 o 13 1 0 2.05 0.09 1.28 o 0 2 0 2133.52 662.38 28.52 o 1 2 0 4300.76 3927.60 89.79 o 2 2 0 6391.70 6566.89 115.63 o 3 2 0 52.00 51.31 0.96 o 4 2 0 1.50 0.83 0.24 o 5 2 0 106.86 109.42 4.03 o 6 2 0 28.93 27.82 0.90 o 7 2 0 0.48 -0.02 0.37 o 8 2 0 9.46 9.96 1.35 o 9 2 0 1.15 0.38 0.63 o 10 2 0 110.98 107.08 2.53 o 11 2 0 46.42 45.99 2.19 o 12 2 0 48.49 53.58 2.77 o 1 3 0 671.48 706.79 16.22 o 2 3 0 362.04 325.80 4.69 o 3 3 0 914.65 922.49 28.27 o 4 3 0 22.84 25.52 0.72 o 5 3 0 11.17 13.55 0.83 o 6 3 0 12.61 9.76 0.60 o 7 3 0 11.97 12.51 0.70 o 8 3 0 60.77 61.18 2.15 o 9 3 0 191.86 207.81 3.60 o 10 3 0 107.77 107.80 2.78 o 11 3 0 114.75 130.61 5.37 o 12 3 0 2.46 3.66 1.40 o 1 4 0 517.21 511.14 10.66 o 2 4 0 0.13 -0.16 0.28 o 3 4 0 1659.82 1774.55 49.33 o 4 4 0 4.30 3.62 0.43 o 5 4 0 144.89 164.38 5.53 o 6 4 0 67.96 78.69 1.60 o 7 4 0 13.18 12.44 1.44 o 8 4 0 3.52 2.32 0.57 o 9 4 0 75.17 81.39 2.04 o 10 4 0 119.16 142.51 4.19 o 11 4 0 1.51 0.96 0.70 o 1 5 0 102.18 127.22 2.88 o 2 5 0 9.39 9.23 0.56 o 3 5 0 9.77 9.24 0.91 o 4 5 0 19.09 16.62 0.56 o 5 5 0 75.92 82.55 1.51 o 6 5 0 1.37 1.15 0.36 o 7 5 0 5.17 3.86 0.51 o 8 5 0 0.94 0.95 0.57 o 9 5 0 10.81 12.90 1.05 o 10 5 0 0.00 0.45 1.47 o 11 5 0 0.13 -0.12 0.74 o 2 6 0 11.12 10.85 0.90 o 3 6 0 3.24 4.78 0.52 o 4 6 0 0.01 -0.13 0.39 o 5 6 0 177.27 210.74 4.94 o 6 6 0 3.12 2.90 0.37 o 7 6 0 3.53 2.63 0.85 o 8 6 0 29.32 31.30 1.13 o 9 6 0 1.67 2.18 0.52 o 10 6 0 3.05 2.50 1.32 o 3 7 0 38.22 44.78 1.49 o 4 7 0 12.21 11.52 0.89 o 5 7 0 19.32 23.28 1.25 o 6 7 0 26.34 27.62 1.53 o 7 7 0 0.50 0.61 0.36 o 8 7 0 0.34 0.03 0.80 o 4 8 0 7.44 4.64 0.82 o 5 8 0 0.36 1.44 0.97 o 6 8 0 56.14 63.61 9.96 o -12 1 1 0.81 0.95 1.09 o -11 1 1 98.18 99.03 3.71 o -10 1 1 3.59 2.83 0.70 o -9 1 1 7.25 4.90 0.72 o -8 1 1 0.09 0.19 0.64 o -7 1 1 93.14 81.32 1.71 o -6 1 1 763.49 774.97 11.97 o -5 1 1 20.99 20.01 0.70 o -4 1 1 383.88 343.53 4.32 o -3 1 1 74.00 63.49 1.03 o -2 1 1 6438.51 6938.04 88.08 o -1 1 1 354.07 300.19 8.56 o 0 1 1 323.26 179.78 10.82 o 1 1 1 200.92 169.34 3.06 o 2 1 1 1188.76 1110.43 13.04 o 3 1 1 1269.83 1158.73 13.61 o 4 1 1 68.80 79.85 1.40 o 5 1 1 594.93 544.42 6.53 o 6 1 1 304.61 298.27 4.16 o 7 1 1 6.53 5.05 1.57 o 8 1 1 62.15 59.40 1.64 o 9 1 1 143.10 160.06 3.16 o 10 1 1 52.05 53.44 3.29 o 11 1 1 0.14 0.69 1.21 o 12 1 1 54.53 65.33 3.68 o 13 1 1 7.61 7.49 2.01 o -12 2 1 4.83 2.35 1.20 o -11 2 1 1.80 1.41 1.11 o -10 2 1 1.95 4.51 0.89 o -9 2 1 0.46 0.22 1.61 o -8 2 1 40.79 40.04 1.31 o -7 2 1 154.04 164.56 2.73 o -6 2 1 52.52 62.88 1.81 o -5 2 1 9.86 9.29 1.52 o -4 2 1 243.40 266.98 3.64 o -3 2 1 242.46 237.47 4.25 o -2 2 1 624.51 576.51 6.77 o -1 2 1 643.98 609.92 8.04 o 0 2 1 13297.69 12952.87 375.78 o 1 2 1 426.48 419.87 5.42 o 2 2 1 76.26 64.05 1.46 o 3 2 1 1482.18 1411.25 19.25 o 4 2 1 62.38 64.84 1.46 o 5 2 1 272.50 297.67 3.92 o 6 2 1 10.73 8.86 0.70 o 7 2 1 22.64 17.54 0.90 o 8 2 1 47.77 43.01 1.42 o 9 2 1 81.76 91.28 2.58 o 10 2 1 0.36 -0.79 0.80 o 11 2 1 163.12 192.35 6.97 o 12 2 1 3.75 3.95 1.10 o -12 3 1 4.20 2.53 0.94 o -11 3 1 0.94 0.97 2.81 o -10 3 1 12.76 13.63 2.40 o -9 3 1 214.81 234.58 3.89 o -8 3 1 58.44 62.08 1.64 o -7 3 1 26.23 27.75 1.51 o -6 3 1 5.88 8.30 0.74 o -5 3 1 30.62 25.43 2.73 o -4 3 1 562.41 576.29 13.97 o -3 3 1 10.65 8.80 0.89 o -2 3 1 1227.12 1264.17 29.09 o -1 3 1 648.53 620.06 11.55 o 0 3 1 1.00 1.44 0.34 o 1 3 1 227.61 231.20 3.06 o 2 3 1 173.94 171.68 2.67 o 3 3 1 51.79 45.33 0.96 o 4 3 1 245.16 260.77 8.73 o 5 3 1 3.05 5.42 0.49 o 6 3 1 5.12 3.59 0.50 o 7 3 1 14.96 11.97 0.75 o 8 3 1 37.65 45.69 1.80 o 9 3 1 294.09 335.48 9.35 o 10 3 1 2.24 1.16 0.74 o 11 3 1 0.37 0.39 0.97 o 12 3 1 0.04 -0.21 1.24 o -11 4 1 2.08 1.81 1.81 o -10 4 1 11.23 9.62 1.07 o -9 4 1 2.42 2.23 1.24 o -8 4 1 0.43 0.42 0.52 o -7 4 1 4.71 4.61 0.96 o -6 4 1 0.42 0.74 0.34 o -5 4 1 556.05 602.92 9.35 o -4 4 1 61.03 57.40 1.26 o -3 4 1 0.04 0.22 0.55 o -2 4 1 1315.52 1426.51 26.49 o -1 4 1 537.20 563.38 11.87 o 0 4 1 11.77 11.05 0.30 o 1 4 1 5.25 6.54 0.40 o 2 4 1 232.56 279.06 11.20 o 3 4 1 1.48 1.90 0.30 o 4 4 1 50.76 52.40 2.92 o 5 4 1 18.44 22.30 0.76 o 6 4 1 98.69 105.76 3.54 o 7 4 1 2.05 2.12 0.51 o 8 4 1 90.43 109.36 2.36 o 9 4 1 3.48 2.31 1.04 o 10 4 1 0.21 -0.68 0.75 o 11 4 1 29.80 24.95 1.38 o -11 5 1 11.41 12.49 1.15 o -10 5 1 5.55 5.88 1.10 o -9 5 1 1.20 0.45 0.54 o -8 5 1 7.83 7.61 0.66 o -7 5 1 35.63 35.21 1.20 o -6 5 1 203.82 235.20 4.62 o -5 5 1 1.74 1.05 0.41 o -4 5 1 6.94 7.85 0.70 o -3 5 1 613.75 702.80 20.08 o -2 5 1 2.68 5.27 0.54 o -1 5 1 2.22 1.82 0.25 o 1 5 1 299.39 322.37 7.24 o 2 5 1 18.70 16.09 0.72 o 3 5 1 12.44 11.32 0.58 o 4 5 1 32.53 37.85 1.05 o 5 5 1 10.06 9.28 0.49 o 6 5 1 5.53 4.98 0.53 o 7 5 1 13.61 11.13 1.02 o 8 5 1 59.40 67.28 2.51 o 9 5 1 3.59 4.61 0.95 o 10 5 1 4.52 3.75 1.26 o 11 5 1 16.44 15.64 1.34 o -10 6 1 16.32 17.93 3.11 o -9 6 1 3.55 4.62 0.78 o -8 6 1 6.19 5.30 0.60 o -7 6 1 48.70 57.28 1.36 o -6 6 1 70.44 79.04 2.99 o -5 6 1 188.42 205.77 3.49 o -4 6 1 9.07 7.49 0.84 o -3 6 1 52.72 63.83 1.72 o -2 6 1 149.70 171.83 3.45 o -1 6 1 0.32 0.38 0.13 o 2 6 1 61.69 65.32 3.60 o 3 6 1 3.41 4.02 0.60 o 4 6 1 0.02 0.11 0.42 o 5 6 1 44.81 60.06 1.42 o 6 6 1 0.02 0.27 0.47 o 7 6 1 3.66 3.12 0.40 o 8 6 1 1.43 0.79 0.38 o 9 6 1 4.32 1.94 0.54 o -8 7 1 0.23 -0.30 0.94 o -7 7 1 13.59 11.43 2.90 o -6 7 1 7.14 7.01 1.06 o -5 7 1 0.97 0.33 0.54 o -4 7 1 13.85 12.91 0.82 o -3 7 1 0.39 0.00 0.24 o -2 7 1 16.78 17.22 1.08 o 2 7 1 5.03 4.79 0.79 o 3 7 1 5.64 7.51 0.63 o 4 7 1 24.25 29.75 1.30 o 5 7 1 22.55 25.08 1.35 o 6 7 1 2.49 1.25 0.25 o 7 7 1 6.56 5.35 0.56 o 8 7 1 1.09 1.09 1.85 o -6 8 1 3.14 1.08 0.62 o -5 8 1 3.89 3.11 1.34 o -4 8 1 6.84 4.60 0.48 o 3 8 1 12.28 11.03 0.74 o 4 8 1 31.03 30.00 1.20 o 5 8 1 11.78 11.29 1.10 o 6 8 1 10.81 11.38 1.22 o -12 0 2 30.60 29.54 2.13 o -11 0 2 47.25 45.98 3.28 o -10 0 2 58.24 47.60 2.34 o -9 0 2 48.00 54.78 3.38 o -8 0 2 103.76 113.10 3.20 o -7 0 2 44.59 42.78 1.71 o -5 0 2 1343.17 1281.57 20.18 o -4 0 2 2564.50 2429.11 37.60 o -3 0 2 380.46 324.31 7.85 o -2 0 2 47.24 40.28 1.41 o -1 0 2 1853.78 1784.06 30.20 o 1 0 2 3863.63 4066.52 60.31 o 2 0 2 39.41 34.58 1.08 o 3 0 2 134.33 122.86 2.91 o 4 0 2 1.99 3.06 0.50 o 5 0 2 323.69 278.71 5.26 o 7 0 2 14.43 11.29 1.40 o 8 0 2 117.05 114.39 3.36 o 9 0 2 193.69 196.91 5.14 o 10 0 2 182.31 201.57 5.38 o 11 0 2 104.60 126.15 6.31 o 12 0 2 0.06 0.68 1.52 o -12 1 2 0.67 1.60 0.81 o -11 1 2 49.85 43.43 1.92 o -10 1 2 43.79 36.14 1.72 o -9 1 2 12.55 12.25 2.12 o -8 1 2 58.47 51.38 1.46 o -7 1 2 0.53 0.85 0.68 o -6 1 2 1958.54 2097.74 27.82 o -5 1 2 168.59 173.75 2.50 o -4 1 2 176.49 195.74 2.86 o -3 1 2 449.44 380.14 5.15 o -2 1 2 2631.93 2681.58 40.70 o -1 1 2 12845.53 16294.88 365.51 o 0 1 2 1244.64 1245.42 15.56 o 1 1 2 2982.79 3123.69 39.80 o 2 1 2 489.73 458.08 6.96 o 3 1 2 249.79 225.05 6.01 o 4 1 2 107.39 92.37 1.95 o 5 1 2 384.74 364.39 5.34 o 6 1 2 12.66 14.62 0.79 o 7 1 2 60.99 49.29 1.61 o 8 1 2 34.96 30.68 1.30 o 9 1 2 772.28 848.46 10.44 o 10 1 2 293.48 314.84 5.09 o 11 1 2 52.11 55.88 3.03 o 12 1 2 0.69 -0.32 0.87 o -12 2 2 7.46 4.88 1.41 o -11 2 2 46.06 40.23 1.83 o -10 2 2 25.47 22.78 1.40 o -9 2 2 3.38 3.47 0.73 o -8 2 2 9.89 6.78 0.78 o -7 2 2 72.58 68.99 2.17 o -6 2 2 0.20 1.88 0.39 o -5 2 2 79.04 88.03 1.68 o -4 2 2 642.04 670.08 8.23 o -3 2 2 8.98 9.42 0.42 o -2 2 2 4461.37 4741.30 77.32 o -1 2 2 2775.49 2913.10 60.91 o 0 2 2 1583.95 1609.90 30.18 o 1 2 2 30.38 25.05 0.55 o 2 2 2 180.78 153.48 2.22 o 3 2 2 39.28 26.11 0.83 o 4 2 2 7.47 6.03 0.57 o 5 2 2 76.99 80.82 1.62 o 6 2 2 185.71 186.22 5.99 o 7 2 2 156.74 157.52 3.46 o 8 2 2 461.00 490.77 6.58 o 9 2 2 234.85 238.74 5.00 o 10 2 2 27.30 30.66 2.16 o 11 2 2 36.45 36.86 1.98 o 12 2 2 8.76 7.12 1.67 o -12 3 2 2.11 1.04 1.06 o -11 3 2 4.23 2.67 0.90 o -10 3 2 37.24 36.27 2.18 o -9 3 2 85.16 89.95 2.14 o -8 3 2 0.41 0.57 0.48 o -7 3 2 151.51 165.28 5.63 o -6 3 2 0.59 0.44 1.41 o -5 3 2 79.65 77.41 1.46 o -4 3 2 854.52 926.29 22.43 o -3 3 2 1618.92 1667.74 20.60 o -2 3 2 33.53 27.52 0.60 o -1 3 2 755.03 746.63 12.15 o 0 3 2 299.62 350.20 12.89 o 1 3 2 268.16 219.97 4.58 o 2 3 2 55.64 41.21 0.88 o 3 3 2 51.37 57.50 1.24 o 4 3 2 145.62 145.55 2.99 o 5 3 2 143.23 161.26 6.62 o 6 3 2 20.97 22.76 1.92 o 7 3 2 131.81 131.16 2.77 o 8 3 2 94.03 115.11 4.97 o 9 3 2 73.43 72.58 2.04 o 10 3 2 18.48 20.54 3.70 o 11 3 2 2.34 3.96 1.01 o -11 4 2 4.54 2.25 1.90 o -10 4 2 86.74 103.65 2.83 o -9 4 2 31.50 36.58 4.33 o -8 4 2 0.07 0.59 0.96 o -7 4 2 237.39 270.67 3.80 o -6 4 2 29.91 34.89 1.39 o -5 4 2 238.57 248.03 3.28 o -4 4 2 44.98 34.33 0.78 o -3 4 2 8.65 6.31 1.12 o -2 4 2 861.60 941.59 16.31 o -1 4 2 113.59 125.39 2.69 o 0 4 2 81.76 99.15 1.68 o 1 4 2 171.94 183.87 4.94 o 2 4 2 1.61 1.30 0.20 o 3 4 2 184.39 211.22 7.28 o 4 4 2 0.46 0.08 0.27 o 5 4 2 227.23 232.61 7.68 o 6 4 2 12.31 13.47 0.74 o 7 4 2 58.15 72.50 1.80 o 8 4 2 28.18 28.86 1.61 o 9 4 2 125.99 138.13 3.29 o 10 4 2 1.22 0.51 0.77 o 11 4 2 11.51 9.61 1.56 o -11 5 2 3.05 1.04 1.08 o -10 5 2 0.46 1.40 1.62 o -9 5 2 186.03 225.03 3.87 o -8 5 2 0.48 0.25 0.51 o -7 5 2 43.43 49.44 1.51 o -6 5 2 102.02 120.68 3.71 o -5 5 2 62.37 61.97 2.39 o -4 5 2 43.72 45.24 1.87 o -3 5 2 3.34 5.25 0.61 o -2 5 2 16.82 21.77 0.67 o -1 5 2 582.63 676.53 13.35 o 0 5 2 22.39 21.44 0.58 o 1 5 2 23.45 21.05 0.72 o 2 5 2 40.78 43.68 1.14 o 3 5 2 0.29 0.26 0.17 o 4 5 2 41.59 43.91 1.06 o 5 5 2 2.23 1.72 0.64 o 6 5 2 28.94 28.73 0.99 o 7 5 2 0.01 0.10 0.45 o 8 5 2 1.75 2.06 0.63 o 9 5 2 6.80 6.75 2.15 o 10 5 2 70.61 85.96 2.92 o -10 6 2 0.36 1.57 1.11 o -9 6 2 6.42 7.88 1.43 o -8 6 2 5.19 4.65 0.67 o -7 6 2 2.26 2.90 0.63 o -6 6 2 28.50 35.09 1.22 o -5 6 2 81.00 94.62 2.73 o -4 6 2 105.54 118.53 3.69 o -3 6 2 6.95 6.96 0.59 o -2 6 2 13.00 15.99 0.73 o -1 6 2 59.26 64.26 2.20 o 1 6 2 7.96 6.76 0.37 o 2 6 2 12.10 13.30 2.75 o 3 6 2 6.61 5.94 2.00 o 4 6 2 3.03 2.56 0.34 o 5 6 2 75.73 85.79 1.62 o 6 6 2 30.09 30.89 0.95 o 7 6 2 0.55 1.29 1.04 o 8 6 2 8.89 7.67 0.67 o 9 6 2 2.05 3.03 0.69 o -8 7 2 11.51 9.94 1.17 o -6 7 2 54.06 63.83 3.72 o -5 7 2 13.94 15.37 1.49 o -4 7 2 2.10 1.30 0.46 o -3 7 2 0.03 0.00 0.43 o -2 7 2 0.01 0.38 0.21 o 2 7 2 4.64 3.63 0.36 o 3 7 2 1.87 1.49 0.64 o 4 7 2 34.14 38.37 1.53 o 5 7 2 0.02 0.59 0.59 o 6 7 2 7.59 3.36 1.14 o 7 7 2 22.16 17.27 2.28 o 8 7 2 3.47 2.02 0.97 o -6 8 2 4.66 1.79 0.56 o -5 8 2 19.66 14.65 1.19 o -4 8 2 16.81 12.59 0.79 o 3 8 2 31.05 25.90 1.92 o 4 8 2 2.17 1.10 0.54 o 5 8 2 9.55 6.33 0.77 o 6 8 2 25.03 24.43 2.50 o -13 1 3 8.66 10.56 1.42 o -12 1 3 4.06 3.10 1.17 o -11 1 3 1.14 1.54 0.85 o -10 1 3 3.55 1.45 0.83 o -9 1 3 0.29 0.90 1.06 o -8 1 3 103.57 108.56 2.31 o -7 1 3 60.45 67.47 1.52 o -6 1 3 505.83 517.07 6.24 o -5 1 3 0.13 1.08 0.39 o -4 1 3 12.73 9.47 0.66 o -3 1 3 172.61 171.99 7.02 o -2 1 3 928.19 864.69 10.74 o -1 1 3 6876.82 7885.41 96.90 o 0 1 3 108.51 77.07 1.40 o 1 1 3 2022.28 1987.92 29.55 o 2 1 3 1559.05 1498.48 18.01 o 3 1 3 104.29 92.64 1.60 o 4 1 3 28.05 25.74 0.93 o 5 1 3 49.77 45.29 1.27 o 6 1 3 7.51 5.29 1.52 o 7 1 3 19.49 17.11 1.00 o 8 1 3 0.19 -0.33 0.66 o 9 1 3 18.07 17.42 2.41 o 10 1 3 119.13 130.57 5.82 o 11 1 3 10.20 12.11 1.90 o 12 1 3 19.31 20.99 2.17 o -12 2 3 0.28 1.06 1.40 o -11 2 3 26.46 24.89 1.33 o -10 2 3 0.02 0.57 0.94 o -9 2 3 133.41 136.55 5.17 o -8 2 3 206.21 208.87 3.34 o -7 2 3 3.71 4.18 1.15 o -6 2 3 225.19 219.82 3.16 o -5 2 3 31.60 34.28 0.94 o -4 2 3 10.21 7.47 0.52 o -3 2 3 44.19 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