#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017229.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_2017229_Fobs loop_ _publ_author_name 'Becker, Clifford A. L.' 'Forbes, Roy P.' 'Black, Robert S.' _publ_section_title ; Diaquatetrakis(tert-butyl isocyanide)cobalt(II) bis(perchlorate): an example of cobalt(II) coordinated by only four alkyl isocyanide ligands ; _journal_coeditor_code FG3104 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m302 _journal_page_last m304 _journal_volume 65 _journal_year 2009 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.013 _cell_angle_gamma 90.000 _cell_length_a 15.8300 _cell_length_b 8.1176 _cell_length_c 13.8319 _exptl_crystal_F_000 658.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fg3104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8p_Co_II_brown_abs in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.68 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 0 976.73 1051.72 14.39 o 4 0 0 1285.15 1353.40 22.47 o 6 0 0 5283.47 5720.09 92.93 o 8 0 0 343.59 343.63 6.94 o 10 0 0 1402.39 1410.24 24.43 o 12 0 0 9.35 30.52 2.32 o 14 0 0 2390.73 2542.63 43.40 o 16 0 0 155.98 169.60 8.98 o 1 1 0 4385.67 4737.18 45.94 o 3 1 0 23148.11 22189.45 896.12 o 5 1 0 65.66 95.83 2.64 o 7 1 0 9.32 17.57 0.91 o 9 1 0 722.08 682.30 8.90 o 11 1 0 354.88 447.91 6.54 o 13 1 0 537.49 548.92 7.95 o 15 1 0 24.72 18.56 2.12 o 17 1 0 331.81 338.60 9.66 o 0 2 0 52752.23 32990.29 832.79 o 2 2 0 4224.58 4308.23 49.76 o 4 2 0 1678.58 1523.03 21.13 o 6 2 0 1167.22 1100.74 13.35 o 8 2 0 7.82 9.31 1.24 o 10 2 0 1210.89 1153.30 14.39 o 12 2 0 229.25 203.30 4.82 o 14 2 0 499.24 494.50 9.11 o 16 2 0 8.87 8.56 2.11 o 1 3 0 6007.63 6515.02 67.28 o 3 3 0 2022.84 1941.09 22.81 o 5 3 0 911.84 1020.19 14.82 o 7 3 0 3526.59 3322.19 45.58 o 9 3 0 846.37 884.29 13.55 o 11 3 0 59.51 51.43 2.54 o 13 3 0 389.67 391.03 8.99 o 15 3 0 106.61 106.18 4.17 o 17 3 0 177.66 187.97 5.71 o 0 4 0 17079.20 17052.58 406.78 o 2 4 0 64.73 104.15 3.35 o 4 4 0 3824.46 3735.51 43.45 o 6 4 0 1575.30 1613.33 23.07 o 8 4 0 461.29 459.12 8.07 o 10 4 0 2095.45 1865.52 27.00 o 12 4 0 2.78 6.82 2.37 o 14 4 0 626.12 581.52 10.76 o 16 4 0 1.64 -1.53 2.05 o 1 5 0 1337.75 1348.36 16.45 o 3 5 0 2004.82 1948.56 23.27 o 5 5 0 34.57 42.14 1.45 o 7 5 0 563.59 596.74 9.96 o 9 5 0 55.60 69.20 2.99 o 11 5 0 86.40 80.09 4.07 o 13 5 0 190.00 196.30 5.43 o 15 5 0 5.00 4.76 2.25 o 0 6 0 15103.52 8786.01 195.22 o 2 6 0 11.30 10.54 1.16 o 4 6 0 367.02 367.72 6.82 o 6 6 0 157.68 165.19 4.33 o 8 6 0 47.12 59.44 3.43 o 10 6 0 224.95 174.89 4.87 o 12 6 0 90.44 52.32 3.42 o 14 6 0 696.37 702.16 12.88 o 1 7 0 1213.37 1237.05 15.68 o 3 7 0 3002.53 2993.71 35.59 o 5 7 0 38.29 22.40 2.15 o 7 7 0 288.42 305.26 7.07 o 9 7 0 139.10 120.28 4.20 o 11 7 0 182.84 207.83 5.79 o 13 7 0 304.84 292.77 7.88 o 0 8 0 4872.52 4563.57 75.94 o 2 8 0 0.80 1.54 1.32 o 4 8 0 443.17 379.86 7.63 o 6 8 0 221.09 199.31 5.31 o 8 8 0 97.70 125.50 4.52 o 10 8 0 230.74 201.57 5.86 o 1 9 0 163.99 167.92 4.01 o 3 9 0 217.61 213.94 4.80 o 5 9 0 1.35 -1.66 1.74 o 7 9 0 253.20 247.94 6.39 o 9 9 0 42.16 42.52 3.12 o 0 10 0 1026.63 991.18 23.52 o 2 10 0 0.99 -2.06 2.06 o 4 10 0 259.82 242.75 5.44 o 6 10 0 102.91 103.49 3.94 o -18 0 1 10.56 10.39 4.10 o -16 0 1 445.03 465.53 15.86 o -14 0 1 670.96 584.74 11.83 o -12 0 1 418.52 428.20 8.91 o -10 0 1 973.74 1086.05 19.11 o -8 0 1 243.79 204.58 4.59 o -6 0 1 49071.92 43920.20 6652.27 o -4 0 1 1951.30 2183.84 35.96 o -2 0 1 13218.86 13465.54 228.42 o 0 0 1 10566.30 10304.39 113.05 o 2 0 1 127.38 153.30 3.20 o 4 0 1 2204.06 2274.65 37.47 o 6 0 1 263.74 324.59 6.44 o 8 0 1 10060.44 10302.69 166.69 o 10 0 1 21.00 9.38 1.61 o 12 0 1 780.40 752.70 14.49 o 14 0 1 719.65 685.55 13.83 o 16 0 1 93.09 89.97 6.93 o -17 1 1 108.21 101.28 4.95 o -15 1 1 69.43 76.90 3.32 o -13 1 1 662.23 697.07 9.50 o -11 1 1 219.06 315.00 4.90 o -9 1 1 6533.65 6644.21 76.38 o -7 1 1 946.55 951.16 11.59 o -5 1 1 3056.24 3296.89 38.05 o -3 1 1 39354.08 28429.37 653.71 o -1 1 1 295.49 345.80 3.25 o 1 1 1 874.11 1075.77 9.81 o 3 1 1 898.85 939.82 9.66 o 5 1 1 353.51 304.75 4.75 o 7 1 1 4020.29 3784.63 43.91 o 9 1 1 19.58 30.39 1.36 o 11 1 1 883.02 1070.30 13.69 o 13 1 1 225.45 180.58 4.69 o 15 1 1 414.77 401.39 8.04 o 17 1 1 143.12 163.68 16.15 o -18 2 1 19.90 18.02 2.16 o -16 2 1 320.72 347.18 7.32 o -14 2 1 113.99 101.97 3.65 o -12 2 1 111.32 112.64 5.73 o -10 2 1 1474.59 1467.37 17.86 o -8 2 1 200.40 231.48 6.54 o -6 2 1 6712.61 6575.35 88.29 o -4 2 1 152.07 200.13 3.64 o -2 2 1 5398.95 5213.58 60.10 o 0 2 1 2645.96 2826.07 37.26 o 2 2 1 530.05 571.74 15.69 o 4 2 1 1809.37 1537.15 17.96 o 6 2 1 319.83 303.33 5.85 o 8 2 1 1493.19 1520.42 18.39 o 10 2 1 398.05 370.69 5.63 o 12 2 1 689.84 656.72 11.04 o 14 2 1 360.12 359.82 7.46 o 16 2 1 1.56 1.00 1.89 o -17 3 1 25.71 23.08 2.59 o -15 3 1 334.06 392.38 8.02 o -13 3 1 2331.58 2098.68 30.27 o -11 3 1 112.38 77.74 2.95 o -9 3 1 2894.26 2836.50 39.36 o -7 3 1 1934.86 2043.37 28.55 o -5 3 1 1032.44 1153.43 16.53 o -3 3 1 6994.99 6982.29 80.19 o -1 3 1 8096.05 8553.77 195.13 o 1 3 1 10232.32 9568.63 125.58 o 3 3 1 1075.52 1220.83 12.62 o 5 3 1 164.62 165.85 2.74 o 7 3 1 2095.98 2007.40 23.89 o 9 3 1 12.23 17.12 2.90 o 11 3 1 256.17 231.68 5.37 o 13 3 1 82.81 93.28 3.73 o 15 3 1 1140.36 1136.25 18.30 o -16 4 1 499.54 509.60 17.00 o -14 4 1 249.56 257.88 6.15 o -12 4 1 439.99 461.35 8.56 o -10 4 1 2356.03 2157.21 30.75 o -8 4 1 20.57 16.15 1.51 o -6 4 1 6916.40 6666.47 89.95 o -4 4 1 2619.20 2902.77 33.94 o -2 4 1 4646.05 4959.28 57.20 o 0 4 1 5213.38 5523.45 115.80 o 2 4 1 364.82 402.20 5.48 o 4 4 1 3743.41 3640.75 36.67 o 6 4 1 26.17 17.02 1.50 o 8 4 1 2516.62 2383.39 33.64 o 10 4 1 128.70 103.85 3.60 o 12 4 1 952.69 907.22 14.79 o 14 4 1 609.06 648.14 11.74 o -15 5 1 31.69 48.69 3.10 o -13 5 1 466.44 359.42 7.56 o -11 5 1 234.14 149.16 4.34 o -9 5 1 1774.19 1703.19 24.85 o -7 5 1 431.11 380.25 7.02 o -5 5 1 286.24 292.42 5.73 o -3 5 1 4659.37 4465.77 51.82 o -1 5 1 397.99 466.95 5.72 o 1 5 1 321.59 284.11 4.34 o 3 5 1 165.57 164.26 3.30 o 5 5 1 496.70 499.15 7.08 o 7 5 1 557.27 527.26 9.10 o 9 5 1 15.27 5.96 1.65 o 11 5 1 263.17 230.86 5.71 o 13 5 1 15.35 22.36 2.37 o 15 5 1 276.38 297.60 7.41 o -14 6 1 114.57 135.84 4.87 o -12 6 1 31.67 32.68 2.51 o -10 6 1 172.68 145.68 4.46 o -8 6 1 5.45 4.14 1.63 o -6 6 1 6129.69 6286.32 85.44 o -4 6 1 73.27 55.75 2.89 o -2 6 1 686.58 745.67 9.85 o 0 6 1 891.33 936.31 14.07 o 2 6 1 74.96 75.07 2.25 o 4 6 1 463.60 498.09 7.07 o 6 6 1 162.85 206.20 4.99 o 8 6 1 2252.63 2282.77 32.88 o 10 6 1 32.25 36.02 2.59 o 12 6 1 86.49 99.42 4.11 o 14 6 1 225.11 215.96 6.28 o -13 7 1 285.43 264.22 6.82 o -11 7 1 0.95 3.62 1.88 o -9 7 1 1628.78 1525.89 23.31 o -7 7 1 573.33 511.56 9.35 o -5 7 1 769.51 787.22 12.79 o -3 7 1 4014.67 3981.48 41.60 o -1 7 1 259.95 317.84 5.30 o 1 7 1 477.83 425.07 6.48 o 3 7 1 20.20 17.76 1.85 o 5 7 1 950.03 999.46 16.44 o 7 7 1 734.42 657.31 11.43 o 9 7 1 22.30 36.80 2.65 o 11 7 1 439.01 410.18 8.66 o -12 8 1 54.29 44.80 3.24 o -10 8 1 300.07 285.36 6.96 o -8 8 1 16.16 18.66 2.33 o -6 8 1 1831.60 1781.34 26.50 o -4 8 1 125.46 120.62 3.82 o -2 8 1 774.99 727.66 10.18 o 0 8 1 567.10 570.02 11.71 o 2 8 1 2.03 1.38 1.32 o 4 8 1 521.44 480.63 9.05 o 6 8 1 9.52 9.12 2.07 o 8 8 1 662.41 728.59 12.89 o 10 8 1 3.36 6.47 2.85 o -9 9 1 196.26 171.41 6.90 o -7 9 1 114.59 107.64 3.69 o -5 9 1 38.42 45.78 2.49 o -3 9 1 342.70 306.76 6.79 o -1 9 1 87.77 121.30 3.47 o 1 9 1 443.72 363.19 5.13 o 3 9 1 20.17 13.13 2.12 o 5 9 1 27.57 32.49 3.46 o 7 9 1 91.13 69.68 3.67 o -6 10 1 397.87 372.35 8.36 o -4 10 1 73.72 77.83 3.89 o -2 10 1 370.80 367.10 7.96 o 0 10 1 254.64 273.34 6.65 o 2 10 1 3.27 3.07 1.64 o 4 10 1 323.33 314.43 6.41 o -18 0 2 215.41 229.32 10.73 o -16 0 2 393.21 376.04 13.42 o -14 0 2 513.83 336.37 10.69 o -12 0 2 4583.00 5361.13 87.89 o -10 0 2 1990.50 2025.47 34.03 o -8 0 2 8321.63 8676.80 140.35 o -6 0 2 4726.23 5298.00 69.36 o -4 0 2 354.79 432.74 11.12 o -2 0 2 8726.59 9405.97 101.39 o 0 0 2 3935.14 4329.54 48.94 o 2 0 2 29015.85 27640.56 449.42 o 4 0 2 7732.17 8572.86 140.00 o 6 0 2 24.56 10.80 1.17 o 8 0 2 3074.40 3168.84 52.63 o 10 0 2 41.31 29.22 2.34 o 12 0 2 1426.22 1467.38 26.17 o 14 0 2 262.41 245.14 12.39 o 16 0 2 336.58 315.35 13.13 o -17 1 2 11.65 8.94 1.68 o -15 1 2 1129.43 1217.39 18.51 o -13 1 2 724.22 686.86 11.26 o -11 1 2 26.87 15.60 1.01 o -9 1 2 10348.71 10606.83 121.29 o -7 1 2 1547.38 1762.54 20.77 o -5 1 2 3560.74 3430.68 34.27 o -3 1 2 7915.07 7871.00 66.22 o -1 1 2 8206.35 8354.79 71.84 o 1 1 2 4388.76 5027.13 41.99 o 3 1 2 783.35 895.37 10.82 o 5 1 2 5192.72 5117.60 58.92 o 7 1 2 52.65 44.69 2.89 o 9 1 2 976.65 973.65 12.45 o 11 1 2 116.74 82.01 3.26 o 13 1 2 421.42 455.80 8.60 o 15 1 2 402.73 414.05 8.47 o -18 2 2 143.33 151.35 10.21 o -16 2 2 466.77 436.17 9.49 o -14 2 2 4.62 2.76 1.88 o -12 2 2 643.63 710.75 11.39 o -10 2 2 375.79 430.48 5.99 o -8 2 2 3887.24 3854.80 38.63 o -6 2 2 1534.63 1502.39 17.23 o -4 2 2 14.44 15.58 0.64 o -2 2 2 8022.97 8066.06 93.11 o 0 2 2 4789.16 4892.22 56.36 o 2 2 2 429.33 586.37 8.45 o 4 2 2 849.90 877.31 10.77 o 6 2 2 15.68 8.60 1.14 o 8 2 2 1103.72 1069.96 13.43 o 10 2 2 68.75 67.49 2.22 o 12 2 2 1600.73 1535.42 22.88 o 14 2 2 136.12 143.70 4.67 o 16 2 2 8.81 2.85 2.12 o -17 3 2 1.42 1.19 1.69 o -15 3 2 811.42 745.71 12.60 o -13 3 2 1010.42 990.17 15.47 o -11 3 2 16.08 13.02 2.31 o -9 3 2 5033.28 5029.52 68.27 o -7 3 2 2837.43 3268.34 44.72 o -5 3 2 12357.09 12234.58 165.16 o -3 3 2 20.72 22.88 1.14 o -1 3 2 698.13 640.08 9.32 o 1 3 2 3184.21 3023.96 35.08 o 3 3 2 3.04 2.16 0.50 o 5 3 2 1323.18 1218.58 14.87 o 7 3 2 46.97 51.65 1.64 o 9 3 2 3360.94 3203.02 44.53 o 11 3 2 546.02 523.06 9.36 o 13 3 2 187.30 168.39 4.91 o 15 3 2 382.49 416.21 8.81 o -16 4 2 711.75 649.82 11.77 o -14 4 2 20.60 51.11 2.79 o -12 4 2 816.28 611.73 10.45 o -10 4 2 1173.12 1237.67 18.47 o -8 4 2 4448.97 4531.02 61.81 o -6 4 2 3867.57 3728.16 50.92 o -4 4 2 1005.61 1154.90 14.08 o -2 4 2 5665.47 5719.94 65.81 o 0 4 2 19.88 41.51 1.51 o 2 4 2 237.98 189.36 6.15 o 4 4 2 945.83 873.17 9.37 o 6 4 2 872.03 887.83 11.31 o 8 4 2 1722.31 1669.99 24.29 o 10 4 2 1.30 2.44 1.54 o 12 4 2 2100.39 2000.05 29.42 o 14 4 2 324.49 330.31 7.58 o -15 5 2 526.77 483.22 9.50 o -13 5 2 239.58 224.84 5.54 o -11 5 2 8.71 2.75 1.61 o -9 5 2 3877.44 3678.69 50.86 o -7 5 2 129.84 104.34 3.21 o -5 5 2 1983.57 2203.26 26.22 o -3 5 2 550.58 649.15 7.60 o -1 5 2 819.41 714.89 13.18 o 1 5 2 361.07 313.93 5.42 o 3 5 2 125.99 137.98 2.38 o 5 5 2 1729.57 1825.35 22.07 o 7 5 2 102.99 116.08 3.54 o 9 5 2 546.19 584.70 10.27 o 11 5 2 107.79 116.24 4.26 o 13 5 2 130.55 115.46 4.83 o -14 6 2 69.27 103.06 4.23 o -12 6 2 850.19 680.64 15.25 o -10 6 2 288.94 289.16 6.35 o -8 6 2 965.84 1079.85 16.65 o -6 6 2 739.55 673.63 11.07 o -4 6 2 5.47 2.46 0.90 o -2 6 2 491.19 523.55 7.35 o 0 6 2 185.33 170.48 3.85 o 2 6 2 2106.06 2083.42 28.64 o 4 6 2 103.57 61.84 2.07 o 6 6 2 25.24 54.24 2.75 o 8 6 2 548.86 479.03 8.98 o 10 6 2 49.09 45.34 4.63 o 12 6 2 457.09 463.12 10.47 o -13 7 2 266.81 259.26 6.86 o -11 7 2 117.01 133.69 5.07 o -9 7 2 2692.35 2583.43 53.61 o -7 7 2 287.23 212.21 4.50 o -5 7 2 1181.91 1345.91 17.29 o -3 7 2 109.27 114.95 3.14 o -1 7 2 1804.00 1776.73 21.83 o 1 7 2 654.32 625.86 8.76 o 3 7 2 4.89 5.41 1.24 o 5 7 2 2214.93 2258.82 32.58 o 7 7 2 27.30 14.47 2.01 o 9 7 2 235.91 276.11 6.62 o 11 7 2 126.01 109.09 4.35 o -12 8 2 206.76 182.45 5.44 o -10 8 2 308.69 295.86 6.07 o -8 8 2 646.87 674.11 10.22 o -6 8 2 434.56 371.97 7.05 o -4 8 2 73.04 76.94 3.38 o -2 8 2 757.27 654.27 9.35 o 0 8 2 56.77 28.32 1.76 o 2 8 2 607.02 577.92 8.46 o 4 8 2 101.16 88.24 3.63 o 6 8 2 78.32 119.18 4.39 o 8 8 2 399.90 362.21 8.01 o 10 8 2 8.52 7.72 2.39 o -9 9 2 352.72 319.88 7.50 o -7 9 2 129.33 132.56 5.49 o -5 9 2 698.22 721.33 12.59 o -3 9 2 99.47 90.78 3.76 o -1 9 2 116.81 106.14 3.34 o 1 9 2 68.68 70.41 3.45 o 3 9 2 79.84 66.09 3.41 o 5 9 2 141.04 145.18 4.95 o 7 9 2 8.15 9.90 2.43 o -6 10 2 202.22 194.45 5.87 o -4 10 2 42.80 50.65 6.50 o -2 10 2 451.93 464.44 9.26 o 0 10 2 19.22 18.30 2.15 o 2 10 2 36.34 39.72 2.54 o 4 10 2 13.60 9.59 2.35 o -18 0 3 765.31 764.38 23.42 o -16 0 3 588.10 507.38 10.77 o -14 0 3 1644.05 1723.41 29.80 o -12 0 3 1411.85 1476.77 25.48 o -10 0 3 2464.74 2562.87 42.51 o -8 0 3 1902.12 1870.12 40.25 o -6 0 3 577.96 692.63 100.59 o -4 0 3 13072.82 12805.31 162.24 o -2 0 3 11657.51 11846.05 133.09 o 0 0 3 2867.61 2652.37 36.94 o 2 0 3 3839.59 3879.64 308.61 o 4 0 3 653.49 737.22 13.09 o 6 0 3 1581.85 1412.81 24.29 o 8 0 3 1355.81 1322.79 23.23 o 10 0 3 1979.35 2185.97 37.55 o 12 0 3 731.66 662.41 13.52 o 14 0 3 46.70 49.57 5.51 o -19 1 3 266.30 256.46 14.61 o -17 1 3 104.82 94.95 3.65 o -15 1 3 2274.30 2352.59 33.40 o -13 1 3 1.87 8.60 2.03 o -11 1 3 5734.89 6029.36 69.46 o -9 1 3 26.17 12.92 1.16 o -7 1 3 707.90 655.61 7.03 o -5 1 3 3414.89 3357.22 33.50 o -3 1 3 6349.95 6449.15 65.48 o -1 1 3 39508.22 37610.88 394.15 o 1 1 3 3952.96 4151.20 41.44 o 3 1 3 1160.76 963.64 13.45 o 5 1 3 901.64 887.98 11.07 o 7 1 3 1223.39 1248.97 15.45 o 9 1 3 891.01 862.97 11.34 o 11 1 3 43.81 40.02 3.08 o 13 1 3 1370.98 1443.00 21.92 o 15 1 3 13.83 12.88 2.38 o -18 2 3 135.89 117.10 5.36 o -16 2 3 335.64 327.06 5.83 o -14 2 3 975.79 1006.56 13.31 o -12 2 3 228.73 242.43 3.31 o -10 2 3 1112.19 1085.20 11.46 o -8 2 3 3468.03 3312.39 30.40 o -6 2 3 726.79 772.69 8.22 o -4 2 3 4848.82 5729.68 57.14 o -2 2 3 3057.19 3315.97 33.64 o 0 2 3 34.68 24.14 1.29 o 2 2 3 196.89 132.93 2.23 o 4 2 3 68.49 77.30 2.10 o 6 2 3 2111.29 1964.11 23.46 o 8 2 3 297.19 256.93 4.32 o 10 2 3 92.22 107.84 4.32 o 12 2 3 80.39 83.84 3.57 o 14 2 3 24.77 16.18 2.36 o -17 3 3 13.79 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