#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181275 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235320.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_2235320_Fobs loop_ _publ_author_name 'Wu, Qihui' 'Du, Chunyu' 'Lv, Yang' 'Chen, Guoliang' 'Pan, Qinhe' _publ_section_title ; Bis[hexaamminecobalt(III)] pentachloride nitrate ; _journal_coeditor_code YK2056 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i45 _journal_page_last i46 _journal_volume 68 _journal_year 2012 _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 92.147 _cell_angle_gamma 90.000 _cell_length_a 21.1176 _cell_length_b 14.9848 _cell_length_c 6.8491 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7470 _cod_data_source_file yk2056Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.36 _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 2353.58 2069.53 54.07 o 4 0 0 41815.34 41516.10 650.69 o 6 0 0 3257.72 4030.05 132.44 o 8 0 0 89451.63 88186.01 1381.49 o 10 0 0 1134.29 1119.17 106.04 o 12 0 0 26699.80 22841.35 490.05 o 14 0 0 1083.71 1577.47 148.28 o 16 0 0 31247.54 28827.51 637.60 o 18 0 0 9854.60 10655.01 370.01 o 20 0 0 4222.28 4892.62 273.70 o 22 0 0 1.49 40.97 117.32 o 24 0 0 10409.61 9633.40 532.60 o 26 0 0 127.90 126.63 147.12 o 28 0 0 1249.75 1523.32 294.23 o 1 1 0 212.33 168.79 14.98 o 3 1 0 2135.25 2111.87 76.87 o 5 1 0 13953.07 15915.21 213.41 o 7 1 0 888.97 862.77 55.64 o 9 1 0 47266.65 47978.79 577.20 o 11 1 0 841.80 652.46 62.94 o 13 1 0 27.72 2.17 39.81 o 15 1 0 16.52 -24.97 43.07 o 17 1 0 0.01 25.91 59.66 o 19 1 0 14.84 -12.22 58.24 o 21 1 0 21.12 86.45 74.02 o 23 1 0 275.04 320.45 103.49 o 25 1 0 109.94 -44.40 90.83 o 27 1 0 305.81 349.05 234.64 o 0 2 0 3324.73 3041.05 111.73 o 2 2 0 46944.51 46615.67 568.57 o 4 2 0 231.26 161.07 31.12 o 6 2 0 20748.66 21807.19 321.82 o 8 2 0 22368.18 22194.51 307.18 o 10 2 0 31591.68 30303.88 409.60 o 12 2 0 633.20 881.86 81.18 o 14 2 0 5174.59 4244.47 151.84 o 16 2 0 2005.68 1795.97 136.01 o 18 2 0 12028.89 11482.25 305.40 o 20 2 0 150.35 184.69 81.15 o 22 2 0 6145.51 6296.44 433.27 o 24 2 0 699.78 750.29 130.88 o 26 2 0 1203.77 1401.22 186.93 o 28 2 0 203.26 193.81 127.07 o 1 3 0 225.88 340.71 38.83 o 3 3 0 9523.95 11924.17 195.49 o 5 3 0 2802.91 2959.30 191.77 o 7 3 0 848.23 812.43 154.39 o 9 3 0 2935.28 2591.88 112.18 o 11 3 0 2512.01 2145.43 153.60 o 13 3 0 1594.59 1857.97 121.61 o 15 3 0 227.82 245.43 69.70 o 17 3 0 0.38 17.21 59.52 o 19 3 0 441.77 333.23 148.83 o 21 3 0 1801.29 1852.69 160.82 o 23 3 0 991.06 1080.98 141.01 o 25 3 0 37.43 -22.02 86.48 o 27 3 0 123.30 49.35 114.56 o 0 4 0 113828.86 139385.41 2711.43 o 2 4 0 1623.16 1839.71 90.83 o 4 4 0 915.85 1507.64 78.84 o 6 4 0 28.80 56.87 32.74 o 8 4 0 41144.70 41835.83 844.40 o 10 4 0 53.05 98.24 43.26 o 12 4 0 10430.65 10480.56 248.08 o 14 4 0 3516.27 2993.01 160.36 o 16 4 0 8828.76 8526.30 252.77 o 18 4 0 1170.88 1237.00 153.08 o 20 4 0 2232.11 2289.80 209.99 o 22 4 0 622.46 437.32 146.97 o 24 4 0 5802.04 5631.50 287.52 o 26 4 0 45.07 -20.13 91.78 o 1 5 0 53.96 79.00 38.83 o 3 5 0 8163.24 8421.28 177.98 o 5 5 0 54366.75 52829.60 891.15 o 7 5 0 3957.73 4102.50 135.10 o 9 5 0 3179.64 3294.56 129.68 o 11 5 0 4377.52 4902.86 167.62 o 13 5 0 12944.33 12781.01 291.88 o 15 5 0 54.38 14.82 57.35 o 17 5 0 515.52 721.75 118.76 o 19 5 0 2051.71 2092.51 165.63 o 21 5 0 323.13 240.98 90.28 o 23 5 0 491.65 450.87 108.31 o 25 5 0 71.88 235.42 121.40 o 27 5 0 1.30 64.74 101.34 o 0 6 0 9698.41 9709.75 342.65 o 2 6 0 5414.70 6192.93 187.56 o 4 6 0 1004.89 1091.74 79.26 o 6 6 0 9537.04 6877.47 178.47 o 8 6 0 1935.13 1845.42 111.31 o 10 6 0 16395.96 16881.39 332.35 o 12 6 0 386.26 552.78 83.81 o 14 6 0 5590.12 5927.37 207.76 o 16 6 0 1177.82 895.95 110.55 o 18 6 0 8614.63 8884.75 277.35 o 20 6 0 55.16 26.70 90.57 o 22 6 0 2597.76 2244.09 184.51 o 24 6 0 94.29 242.78 101.00 o 26 6 0 1455.52 1429.80 181.57 o 1 7 0 2.11 -18.22 39.44 o 3 7 0 3.82 30.15 69.83 o 5 7 0 1294.33 1816.45 127.11 o 7 7 0 4713.32 4341.14 153.33 o 9 7 0 28.21 -0.57 45.93 o 11 7 0 1114.93 1035.76 165.56 o 13 7 0 2180.76 1919.36 139.70 o 15 7 0 1448.50 1225.96 126.69 o 17 7 0 51.66 73.56 75.69 o 19 7 0 181.44 39.36 74.10 o 21 7 0 920.46 845.18 180.34 o 23 7 0 562.69 616.54 127.86 o 25 7 0 414.88 341.96 250.80 o 0 8 0 29500.09 36116.41 921.81 o 2 8 0 902.96 680.45 72.61 o 4 8 0 8340.31 7769.52 205.65 o 6 8 0 1819.26 1497.61 109.15 o 8 8 0 8200.06 7888.84 218.34 o 10 8 0 0.80 49.05 56.81 o 12 8 0 4190.94 4763.84 192.41 o 14 8 0 481.51 482.38 230.87 o 16 8 0 811.01 718.95 107.55 o 18 8 0 645.86 521.59 102.88 o 20 8 0 2617.14 2586.33 194.33 o 22 8 0 49.33 -19.58 84.38 o 24 8 0 1616.18 1498.35 176.18 o 1 9 0 2400.78 2025.78 152.75 o 3 9 0 86.63 -8.78 50.68 o 5 9 0 5379.21 6217.72 195.45 o 7 9 0 1155.82 1512.67 118.62 o 9 9 0 12662.15 12699.92 445.22 o 11 9 0 40.68 -0.68 56.52 o 13 9 0 1446.79 1901.30 152.58 o 15 9 0 678.66 678.40 115.57 o 17 9 0 1485.14 1544.54 210.86 o 19 9 0 644.87 764.48 124.64 o 21 9 0 2.17 -54.42 91.40 o 23 9 0 13.49 -36.95 94.42 o 25 9 0 216.26 210.01 143.43 o 0 10 0 23306.62 26831.25 795.18 o 2 10 0 21864.56 22307.02 494.43 o 4 10 0 733.02 437.82 155.50 o 6 10 0 18345.80 18464.09 375.11 o 8 10 0 1678.26 1628.23 131.75 o 10 10 0 10767.29 11271.55 349.54 o 12 10 0 224.18 266.55 80.51 o 14 10 0 4103.37 4048.67 217.86 o 16 10 0 1109.93 1149.41 136.77 o 18 10 0 10205.51 10546.32 328.54 o 20 10 0 51.14 145.97 109.02 o 22 10 0 2283.36 2155.32 216.23 o 24 10 0 668.75 595.14 185.41 o 1 11 0 1714.05 1362.37 143.51 o 3 11 0 1093.15 1167.45 109.14 o 5 11 0 609.27 593.38 89.75 o 7 11 0 0.47 13.44 62.05 o 9 11 0 68.57 74.03 67.89 o 11 11 0 503.31 564.25 99.41 o 13 11 0 178.77 329.97 92.45 o 15 11 0 197.33 335.54 99.56 o 17 11 0 840.55 785.17 126.48 o 19 11 0 14.29 -31.12 84.75 o 21 11 0 278.62 273.41 114.79 o 23 11 0 213.11 188.36 115.66 o 0 12 0 18200.24 19361.78 696.48 o 2 12 0 117.83 112.07 83.61 o 4 12 0 15363.66 16366.80 368.96 o 6 12 0 1.49 30.93 63.60 o 8 12 0 1598.65 1734.74 145.91 o 10 12 0 13.83 133.55 74.57 o 12 12 0 11390.46 11949.64 334.94 o 14 12 0 269.92 290.86 95.89 o 16 12 0 2333.06 2508.93 214.75 o 18 12 0 126.77 -38.21 81.95 o 20 12 0 4358.80 4412.27 268.25 o 22 12 0 64.00 -54.13 100.45 o 1 13 0 322.27 235.62 76.79 o 3 13 0 834.65 1272.10 125.31 o 5 13 0 714.01 769.44 108.84 o 7 13 0 130.02 13.10 68.95 o 9 13 0 5492.83 5993.66 274.56 o 11 13 0 61.39 7.04 77.97 o 13 13 0 13.30 8.81 76.12 o 15 13 0 110.93 -16.69 86.84 o 17 13 0 116.58 82.93 97.35 o 19 13 0 9.05 -26.98 101.96 o 21 13 0 70.93 28.27 115.79 o 0 14 0 8064.85 8745.11 487.91 o 2 14 0 1838.34 1858.96 183.66 o 4 14 0 4165.80 4839.59 272.38 o 6 14 0 7046.62 7506.46 567.99 o 8 14 0 3.31 29.07 87.96 o 10 14 0 4977.49 5462.79 444.15 o 12 14 0 577.57 538.38 158.29 o 14 14 0 1042.39 1186.07 179.48 o 16 14 0 0.96 -20.24 102.42 o 18 14 0 4890.14 5114.46 492.56 o 20 14 0 1060.24 1479.28 219.75 o 1 15 0 147.92 78.41 116.39 o 3 15 0 23.79 6.98 88.53 o 5 15 0 1567.51 1590.32 184.92 o 7 15 0 390.53 392.45 179.71 o 9 15 0 407.60 260.48 153.64 o 11 15 0 804.88 786.75 146.82 o 13 15 0 71.67 -8.37 101.37 o 15 15 0 0.17 -11.50 103.32 o 17 15 0 103.27 146.70 127.04 o 0 16 0 4169.68 5167.73 452.53 o 2 16 0 244.31 257.24 113.12 o 4 16 0 6579.56 7573.89 342.37 o 6 16 0 26.00 -47.99 97.77 o 8 16 0 1160.59 1200.16 174.47 o 10 16 0 0.33 236.10 152.70 o 12 16 0 6448.37 7067.15 346.25 o 14 16 0 182.68 125.13 206.71 o 16 16 0 668.46 647.96 165.26 o 1 17 0 194.44 236.52 143.39 o 3 17 0 267.98 313.99 127.55 o 5 17 0 362.16 302.62 123.76 o 7 17 0 193.45 156.75 115.08 o 9 17 0 20.46 -95.48 115.46 o 11 17 0 10.79 -100.57 100.57 o 13 17 0 9.34 0.46 216.95 o 15 17 0 16.95 -106.15 160.15 o 0 18 0 738.52 562.40 197.40 o 2 18 0 1398.97 1573.15 205.78 o 4 18 0 1454.30 1564.21 203.29 o 6 18 0 2159.78 2398.14 888.29 o 8 18 0 9.13 -25.89 114.47 o 10 18 0 1348.08 1311.08 196.15 o 12 18 0 69.45 136.61 131.60 o 1 19 0 144.81 64.66 114.94 o 3 19 0 1.49 -47.57 100.14 o 5 19 0 324.45 326.58 141.92 o 7 19 0 50.57 -0.24 131.29 o 9 19 0 824.04 742.51 179.65 o 0 20 0 2625.67 2173.24 346.38 o 2 20 0 0.40 112.85 127.98 o -28 0 1 787.55 905.05 243.95 o -26 0 1 1737.72 1427.70 219.69 o -24 0 1 31.59 25.04 118.53 o -22 0 1 6577.79 7196.49 743.97 o -20 0 1 772.47 747.83 230.92 o -18 0 1 2953.82 3863.00 237.69 o -16 0 1 2030.91 2213.68 195.54 o -14 0 1 13289.27 15473.37 400.02 o -12 0 1 18040.21 17431.09 436.19 o -10 0 1 24944.61 27228.35 523.47 o -8 0 1 1544.58 1748.68 71.58 o -6 0 1 5871.91 6707.62 146.56 o -4 0 1 3940.69 4343.33 105.04 o -2 0 1 49618.39 49172.27 689.82 o 0 0 1 2145.13 1698.96 38.44 o 2 0 1 39903.08 40376.83 582.28 o 4 0 1 2484.05 2972.19 106.15 o 8 0 1 849.10 1047.01 66.47 o 10 0 1 16699.75 17080.59 322.38 o 12 0 1 4089.57 5473.44 238.37 o 14 0 1 7351.84 7493.04 359.41 o 16 0 1 3831.66 3794.72 325.89 o 18 0 1 1411.74 1456.28 225.33 o 20 0 1 986.18 1033.55 206.71 o 22 0 1 5932.23 5648.19 394.80 o 24 0 1 9.98 -108.01 108.01 o 26 0 1 1463.70 1450.69 275.61 o -27 1 1 121.72 104.77 103.11 o -25 1 1 211.46 221.06 102.62 o -23 1 1 792.59 688.63 149.72 o -21 1 1 10.16 108.57 70.93 o -19 1 1 269.50 369.37 91.04 o -17 1 1 10.07 -54.83 54.83 o -15 1 1 73.12 11.55 49.27 o -13 1 1 2285.42 2813.72 198.91 o -11 1 1 2493.58 2711.00 66.00 o -9 1 1 363.71 235.23 24.29 o -7 1 1 11053.00 10806.13 137.42 o -5 1 1 567.56 751.33 34.34 o -3 1 1 0.14 3.87 12.90 o -1 1 1 233.47 333.41 23.95 o 1 1 1 69.91 49.72 11.20 o 3 1 1 1440.31 1489.31 46.10 o 5 1 1 222.51 307.36 40.59 o 7 1 1 4179.68 4055.47 91.73 o 9 1 1 204.81 240.57 34.55 o 11 1 1 0.02 205.32 87.24 o 13 1 1 6087.03 6343.58 144.18 o 15 1 1 560.78 887.60 66.12 o 17 1 1 116.10 70.69 68.13 o 19 1 1 63.75 2.55 71.07 o 21 1 1 346.45 453.71 109.29 o 23 1 1 137.50 91.38 90.32 o 25 1 1 344.00 224.13 116.53 o 27 1 1 370.40 353.34 136.81 o -28 2 1 1767.46 2041.10 227.40 o -26 2 1 29.25 13.37 92.63 o -24 2 1 1776.60 1909.59 177.81 o -22 2 1 977.43 925.83 115.25 o -20 2 1 17509.59 17172.43 356.27 o -18 2 1 189.35 242.24 70.85 o -16 2 1 3359.70 3584.09 164.18 o -14 2 1 6821.44 6821.84 183.42 o -12 2 1 46291.26 47779.26 608.10 o -10 2 1 1040.20 1160.10 46.39 o -8 2 1 10235.78 10663.34 135.47 o -6 2 1 27.08 18.53 16.91 o -4 2 1 129137.97 138728.16 1243.65 o -2 2 1 45.99 26.67 13.80 o 0 2 1 44226.97 44218.77 452.88 o 2 2 1 62.43 33.48 21.54 o 4 2 1 147003.89 162375.97 1633.32 o 6 2 1 4391.75 4091.86 108.05 o 8 2 1 2981.96 3776.17 107.65 o 10 2 1 613.68 572.54 46.10 o 12 2 1 47208.05 47318.34 563.25 o 14 2 1 2236.40 2341.99 155.42 o 16 2 1 3339.52 3249.98 180.10 o 18 2 1 264.21 335.14 86.92 o 20 2 1 12025.71 11229.18 371.98 o 22 2 1 1628.13 1716.46 186.24 o 24 2 1 1612.08 1622.69 206.71 o 26 2 1 41.45 65.69 114.00 o -27 3 1 213.56 363.79 126.06 o -25 3 1 366.56 271.20 107.26 o -23 3 1 7.68 -59.60 77.38 o -21 3 1 818.10 653.24 109.08 o -19 3 1 2343.95 2078.88 143.02 o -17 3 1 277.30 329.47 74.91 o -15 3 1 6204.06 5990.11 182.68 o -13 3 1 2047.19 2147.80 114.01 o -11 3 1 296.69 465.58 47.12 o -9 3 1 3529.35 4090.50 103.55 o -7 3 1 18424.29 19255.58 206.85 o -5 3 1 14792.87 15262.97 167.95 o -3 3 1 41.82 -2.18 16.80 o -1 3 1 9754.60 10640.45 205.52 o 1 3 1 12244.52 13012.84 230.16 o 3 3 1 60.83 43.71 37.35 o 5 3 1 1500.96 1853.40 96.72 o 7 3 1 7631.40 8601.16 144.55 o 9 3 1 13281.10 13387.30 275.67 o 11 3 1 13.80 27.94 48.72 o 13 3 1 2346.17 2303.70 140.87 o 15 3 1 1303.51 1137.18 111.84 o 17 3 1 2595.83 2588.05 171.54 o 19 3 1 5.67 -34.85 64.99 o 21 3 1 56.61 107.41 86.18 o 23 3 1 14.21 42.99 94.04 o 25 3 1 832.24 731.57 350.10 o 27 3 1 127.37 245.02 122.44 o -26 4 1 2147.39 1839.86 189.99 o -24 4 1 27.33 -72.88 72.88 o -22 4 1 4927.93 4702.50 238.22 o -20 4 1 485.76 456.12 106.63 o -18 4 1 4146.67 3793.82 194.95 o -16 4 1 69.25 3.92 59.02 o -14 4 1 24443.05 23192.49 376.50 o -12 4 1 1499.82 1435.42 94.88 o -10 4 1 16319.18 17690.91 245.97 o -8 4 1 6693.41 6746.68 129.78 o -6 4 1 225.92 315.78 63.97 o -4 4 1 1.26 -8.38 21.77 o -2 4 1 7829.59 9768.70 394.89 o 0 4 1 219.87 230.12 54.62 o 2 4 1 22204.11 22609.89 271.39 o 4 4 1 4633.91 4216.81 93.54 o 6 4 1 11974.10 11879.40 178.16 o 8 4 1 2063.42 2425.84 78.28 o 10 4 1 33920.12 34688.46 527.33 o 12 4 1 6914.58 6710.03 201.52 o 14 4 1 14575.83 15859.79 347.43 o 16 4 1 8.97 17.15 63.08 o 18 4 1 1681.53 2006.61 157.72 o 20 4 1 160.21 194.19 85.03 o 22 4 1 6207.14 6149.29 353.75 o 24 4 1 114.74 27.08 97.78 o 26 4 1 2205.23 2180.76 229.64 o -27 5 1 176.09 216.15 109.27 o -25 5 1 345.32 369.71 120.18 o -23 5 1 1435.76 1295.26 229.36 o -21 5 1 12.22 -21.92 79.11 o -19 5 1 209.06 240.19 80.38 o -17 5 1 2011.71 2037.10 152.37 o -15 5 1 117.59 47.41 61.09 o -13 5 1 153.44 294.33 68.84 o -11 5 1 403.88 299.10 63.77 o -9 5 1 931.42 922.67 49.49 o -7 5 1 7836.46 6845.45 117.69 o -5 5 1 3297.06 3220.14 76.13 o -3 5 1 422.37 316.58 74.49 o -1 5 1 11789.25 12641.63 729.78 o 1 5 1 37498.63 36203.56 506.14 o 3 5 1 22224.42 24043.22 336.71 o 5 5 1 189.13 92.00 25.15 o 7 5 1 774.76 1298.73 149.66 o 9 5 1 123.14 330.18 51.07 o 11 5 1 13.70 46.55 50.40 o 13 5 1 4601.58 3891.61 174.32 o 15 5 1 142.44 55.95 61.35 o 17 5 1 4542.17 4419.52 206.14 o 19 5 1 141.00 -19.09 71.77 o 21 5 1 110.14 98.15 84.33 o 23 5 1 445.70 397.91 108.71 o 25 5 1 313.01 318.06 121.37 o 27 5 1 646.97 734.82 159.33 o -26 6 1 61.49 113.01 105.38 o -24 6 1 1731.62 1456.52 167.79 o -22 6 1 4.94 -69.58 69.58 o -20 6 1 5024.62 5238.78 228.43 o -18 6 1 1220.46 1371.95 132.46 o -16 6 1 968.67 1115.56 134.77 o -14 6 1 3378.07 3573.45 185.83 o -12 6 1 11610.04 11510.45 278.29 o -10 6 1 1226.89 1337.65 70.39 o -8 6 1 14211.06 14018.96 272.07 o -6 6 1 4410.78 4584.40 99.24 o -4 6 1 13127.79 14937.02 923.94 o -2 6 1 367.87 368.15 48.15 o 0 6 1 309.77 610.59 66.23 o 2 6 1 1690.23 1467.28 62.19 o 4 6 1 71662.77 68413.48 746.17 o 6 6 1 4040.47 4003.62 117.73 o 8 6 1 15592.61 15824.78 233.68 o 10 6 1 191.03 293.37 53.24 o 12 6 1 7370.41 7850.22 229.43 o 14 6 1 7.10 179.48 67.29 o 16 6 1 2105.41 2204.66 160.77 o 18 6 1 3604.32 3571.30 209.40 o 20 6 1 6520.58 6370.67 256.04 o 22 6 1 199.14 295.85 108.15 o 24 6 1 1816.96 2183.67 257.39 o 26 6 1 11.48 191.79 118.49 o -25 7 1 921.37 1108.54 161.07 o -23 7 1 55.64 115.67 105.73 o -21 7 1 1416.80 1533.27 156.13 o -19 7 1 727.74 820.93 121.52 o -17 7 1 709.42 824.44 109.00 o -15 7 1 1084.46 1043.80 118.14 o -13 7 1 37.85 65.91 58.70 o -11 7 1 3033.15 3751.78 111.21 o -9 7 1 10936.19 12486.18 279.28 o 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