#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/06/2220673.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_2220673_Fobs loop_ _publ_author_name 'Xu, Feng' 'You, Wei' 'Huang, Wei' _publ_section_title ; Tris(2,2'-bipyridyl-\k^2^N,N')copper(II) sulfate 7.5-hydrate ; _journal_coeditor_code AT2687 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m129 _journal_page_last m130 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.753 _cell_angle_gamma 90.000 _cell_length_a 22.8565 _cell_length_b 13.5503 _cell_length_c 24.7088 _exptl_crystal_F_000 3184.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file at2687Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 281116C_0m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 417.61 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 95119.36 77322.78 7984.78 o 6 0 0 10163.23 10023.46 1619.28 o 8 0 0 6673.21 4500.40 331.07 o 10 0 0 2774.46 2663.16 117.09 o 12 0 0 6469.05 6224.93 247.08 o 14 0 0 1.49 0.00 41.80 o 16 0 0 2692.37 2855.54 161.55 o 18 0 0 612.32 829.85 111.06 o 20 0 0 1103.46 1087.60 171.94 o 22 0 0 1692.15 2334.05 435.89 o 24 0 0 51.31 180.69 277.55 o 3 1 0 59986.93 54774.39 2978.80 o 5 1 0 24903.63 36724.82 1413.94 o 7 1 0 6751.58 7618.10 427.04 o 9 1 0 5796.95 7160.34 277.94 o 11 1 0 1284.91 1576.40 111.43 o 13 1 0 3172.67 2242.54 265.50 o 15 1 0 3841.41 3492.33 193.60 o 17 1 0 663.03 552.16 65.10 o 19 1 0 3060.20 3318.86 149.64 o 21 1 0 249.56 339.50 118.44 o 23 1 0 171.03 101.34 176.86 o 2 2 0 13761.62 18884.14 1830.37 o 4 2 0 48677.71 48230.90 2391.05 o 6 2 0 29958.63 26777.18 1062.17 o 8 2 0 18890.88 24424.54 717.55 o 10 2 0 6898.76 6956.93 168.69 o 12 2 0 41.86 37.54 29.79 o 14 2 0 801.79 730.77 61.67 o 16 2 0 656.34 729.96 75.31 o 18 2 0 638.73 580.24 162.53 o 20 2 0 934.27 735.40 160.51 o 22 2 0 296.39 440.44 141.16 o 24 2 0 89.07 0.00 279.42 o 1 3 0 5503.59 7397.27 680.84 o 3 3 0 8410.78 8399.23 532.09 o 5 3 0 436.73 500.85 36.91 o 7 3 0 27096.42 31663.93 910.47 o 9 3 0 6005.93 6773.30 205.30 o 11 3 0 426.36 389.09 48.33 o 13 3 0 544.10 563.18 61.50 o 15 3 0 1422.99 1322.34 133.77 o 17 3 0 359.67 301.32 80.36 o 19 3 0 1266.74 1463.56 137.81 o 21 3 0 73.91 38.27 91.50 o 23 3 0 0.26 0.00 118.34 o 0 4 0 67.99 39.12 27.94 o 2 4 0 2777.74 2057.01 305.90 o 4 4 0 184.16 193.74 28.76 o 6 4 0 4390.38 5495.99 155.81 o 8 4 0 10169.22 11922.71 578.12 o 10 4 0 1738.21 2046.08 99.70 o 12 4 0 264.20 322.52 48.83 o 14 4 0 95.95 133.85 47.36 o 16 4 0 1120.14 972.73 110.41 o 18 4 0 2.69 0.00 60.05 o 20 4 0 1.90 0.00 85.93 o 22 4 0 258.92 177.40 110.14 o 1 5 0 1599.44 1625.19 111.81 o 3 5 0 437.33 577.38 46.76 o 5 5 0 7.99 31.72 28.50 o 7 5 0 22626.79 20107.29 373.84 o 9 5 0 5979.81 6684.35 369.05 o 11 5 0 2930.47 3841.08 159.28 o 13 5 0 135.93 75.52 41.41 o 15 5 0 10.88 45.26 59.21 o 17 5 0 1259.80 1534.33 172.85 o 19 5 0 249.68 283.77 115.06 o 21 5 0 84.04 102.88 105.99 o 23 5 0 37.33 27.81 108.77 o 0 6 0 504.45 214.22 72.65 o 2 6 0 5048.69 6361.77 980.77 o 4 6 0 1110.23 1804.64 85.12 o 6 6 0 2355.54 3244.55 307.05 o 8 6 0 6477.96 6054.63 274.51 o 10 6 0 13048.95 14924.26 896.41 o 12 6 0 1916.91 2220.51 127.28 o 14 6 0 3432.14 3765.46 170.93 o 16 6 0 1669.73 1827.51 180.30 o 18 6 0 791.89 909.58 152.56 o 20 6 0 90.83 11.97 107.66 o 22 6 0 28.87 0.00 110.96 o 1 7 0 1021.36 789.40 107.11 o 3 7 0 38520.83 33219.50 2580.67 o 5 7 0 2026.33 2072.18 190.09 o 7 7 0 19206.05 21040.20 1667.95 o 9 7 0 6997.71 7705.46 437.45 o 11 7 0 1327.57 1667.86 123.08 o 13 7 0 1418.07 1504.54 273.83 o 15 7 0 456.83 616.33 150.86 o 17 7 0 125.94 24.58 102.02 o 19 7 0 634.90 828.24 176.27 o 21 7 0 2.21 0.00 111.25 o 0 8 0 5690.09 2278.17 206.77 o 2 8 0 6680.78 6279.96 787.54 o 4 8 0 1375.45 1396.36 89.15 o 6 8 0 15526.19 18664.08 1656.50 o 8 8 0 417.94 398.42 64.25 o 10 8 0 6031.53 5980.51 308.08 o 12 8 0 4259.29 4359.87 281.79 o 14 8 0 855.04 893.30 173.21 o 16 8 0 2998.98 2863.89 258.82 o 18 8 0 1026.42 1119.54 200.84 o 20 8 0 1.16 69.85 127.77 o 1 9 0 1828.61 1746.50 257.99 o 3 9 0 5282.87 4649.15 213.85 o 5 9 0 2951.95 3170.28 173.11 o 7 9 0 11200.03 14422.63 1161.07 o 9 9 0 7294.64 7320.29 348.35 o 11 9 0 0.52 0.00 104.98 o 13 9 0 880.14 640.72 164.08 o 15 9 0 923.76 1008.55 192.25 o 17 9 0 111.62 174.13 129.95 o 19 9 0 78.04 155.20 144.44 o 0 10 0 6439.91 2833.28 260.79 o 2 10 0 360.25 290.61 66.99 o 4 10 0 5480.84 5555.31 220.62 o 6 10 0 1087.29 773.25 154.09 o 8 10 0 2490.08 2192.34 226.87 o 10 10 0 1067.78 1088.98 186.29 o 12 10 0 1222.48 1361.23 205.16 o 14 10 0 324.81 424.99 160.68 o 16 10 0 154.00 110.02 129.68 o 18 10 0 71.75 130.23 136.30 o 1 11 0 1058.92 1063.95 132.96 o 3 11 0 290.03 145.18 66.63 o 5 11 0 439.90 580.13 151.79 o 7 11 0 321.78 121.08 178.83 o 9 11 0 2064.98 1853.81 232.74 o 11 11 0 150.26 87.94 132.72 o 13 11 0 1849.83 2076.34 258.52 o 15 11 0 21.90 198.93 146.65 o 17 11 0 66.67 75.00 137.41 o 0 12 0 723.14 373.79 340.89 o 2 12 0 26.13 44.07 97.29 o 4 12 0 1282.67 920.06 184.41 o 6 12 0 1175.51 927.61 184.39 o 8 12 0 164.32 114.47 134.27 o 10 12 0 6.97 0.00 126.67 o 12 12 0 46.53 95.98 139.95 o 14 12 0 115.89 0.00 138.72 o 16 12 0 346.32 368.06 179.62 o 1 13 0 16.35 75.22 92.72 o 3 13 0 25.48 0.00 133.93 o 5 13 0 11.82 36.38 132.14 o 7 13 0 17.51 0.00 135.59 o 9 13 0 281.33 216.47 159.31 o 11 13 0 21.86 0.00 135.75 o 13 13 0 28.38 65.60 157.07 o 0 14 0 1307.30 1434.34 331.57 o 2 14 0 135.24 12.35 146.12 o 4 14 0 573.07 488.43 183.71 o 6 14 0 202.97 149.12 165.90 o 8 14 0 9.41 41.12 154.09 o 10 14 0 445.43 372.43 191.97 o 12 14 0 370.64 169.30 176.98 o 1 15 0 14.08 0.00 221.67 o 3 15 0 1049.78 1465.13 247.54 o 5 15 0 67.82 37.26 245.89 o 7 15 0 1019.81 808.05 238.28 o 9 15 0 139.81 132.26 234.71 o 2 16 0 30.47 0.00 264.51 o -25 1 1 84.37 80.10 277.55 o -23 1 1 79.80 91.72 110.30 o -21 1 1 1184.42 699.71 330.37 o -19 1 1 19.66 13.60 47.50 o -17 1 1 5.99 17.31 39.46 o -15 1 1 2071.50 2042.88 330.89 o -13 1 1 2829.69 2241.23 268.52 o -11 1 1 642.62 699.49 112.88 o -9 1 1 99.21 227.41 48.30 o -7 1 1 36687.01 32356.63 842.32 o -5 1 1 14453.76 13186.35 424.69 o -3 1 1 29292.18 27402.57 1221.74 o 1 1 1 3895.72 7016.46 809.48 o 3 1 1 3103.21 3591.09 364.95 o 5 1 1 172916.16 161147.45 5853.50 o 7 1 1 3349.20 3738.40 97.40 o 9 1 1 8406.56 9060.55 428.46 o 11 1 1 9510.29 9886.02 185.77 o 13 1 1 6.42 12.41 30.53 o 15 1 1 314.51 309.41 51.24 o 17 1 1 549.88 587.14 75.18 o 19 1 1 94.28 114.21 87.85 o 21 1 1 300.19 208.04 111.35 o 23 1 1 57.68 0.00 168.58 o -24 2 1 34.95 10.41 129.82 o -22 2 1 714.93 628.65 152.12 o -20 2 1 66.21 44.44 63.14 o -18 2 1 1402.98 1613.79 110.25 o -16 2 1 1661.33 1778.89 107.40 o -14 2 1 1354.73 1514.35 91.24 o -12 2 1 3773.77 3160.08 125.82 o -10 2 1 4539.16 4246.98 122.18 o -8 2 1 51594.00 44451.14 1509.61 o -6 2 1 13487.66 11993.77 417.94 o -4 2 1 29720.56 39528.00 1640.16 o -2 2 1 3880.13 1266.01 2269.79 o 0 2 1 46896.29 54226.52 2070.47 o 2 2 1 59083.95 59986.25 3920.22 o 4 2 1 42610.28 50547.46 2764.69 o 6 2 1 65893.11 70114.05 3123.38 o 8 2 1 11662.26 13571.79 411.67 o 10 2 1 11973.16 10055.42 271.72 o 12 2 1 590.05 527.78 50.25 o 14 2 1 1839.51 1890.55 183.71 o 16 2 1 2533.66 2166.66 281.20 o 18 2 1 80.61 134.88 70.86 o 20 2 1 10.77 0.00 70.41 o 22 2 1 524.40 735.94 152.33 o 24 2 1 2.97 40.98 279.42 o -23 3 1 44.77 58.09 101.12 o -21 3 1 181.32 182.52 103.94 o -19 3 1 1803.45 2129.98 154.51 o -17 3 1 570.16 766.63 81.07 o -15 3 1 7725.71 7466.43 239.69 o -13 3 1 4919.79 4750.68 161.00 o -11 3 1 508.66 553.75 54.29 o -9 3 1 18630.71 20187.56 637.37 o -7 3 1 14539.38 15019.92 430.08 o -5 3 1 6100.12 10786.41 771.38 o -3 3 1 46901.10 41593.42 3778.80 o -1 3 1 64681.22 47891.89 473.14 o 1 3 1 303.98 201.96 33.55 o 3 3 1 3977.71 5253.59 323.88 o 5 3 1 32826.68 38157.96 1372.21 o 7 3 1 8311.74 7377.82 321.82 o 9 3 1 28770.18 29208.56 867.28 o 11 3 1 2.11 15.73 30.98 o 13 3 1 12194.12 11064.14 201.12 o 15 3 1 442.24 583.69 69.20 o 17 3 1 485.55 354.91 84.26 o 19 3 1 2285.66 2592.01 176.12 o 21 3 1 441.97 309.49 150.22 o 23 3 1 257.22 522.30 175.18 o -24 4 1 18.03 48.77 102.67 o -22 4 1 1461.92 1661.28 184.42 o -20 4 1 135.67 179.05 101.08 o -18 4 1 2686.98 2745.39 168.17 o -16 4 1 3409.63 3551.26 147.43 o -14 4 1 1584.88 2014.98 101.88 o -12 4 1 1046.24 937.62 69.14 o -10 4 1 11882.34 10619.37 380.29 o -8 4 1 600.97 475.68 50.60 o -6 4 1 9181.70 10821.96 547.95 o -4 4 1 2260.09 2928.43 146.58 o -2 4 1 16047.27 18648.52 485.25 o 0 4 1 33943.20 41558.46 448.93 o 2 4 1 95.38 103.93 29.46 o 4 4 1 343.40 128.60 26.63 o 6 4 1 12723.46 12574.34 432.66 o 8 4 1 3494.77 3530.36 169.37 o 10 4 1 2283.24 2484.41 98.41 o 12 4 1 15188.74 15814.40 555.88 o 14 4 1 1104.35 916.64 98.67 o 16 4 1 4821.20 5539.75 210.43 o 18 4 1 26.34 1.85 67.77 o 20 4 1 246.91 329.56 113.82 o 22 4 1 402.19 452.46 131.56 o -23 5 1 210.68 354.80 149.73 o -21 5 1 370.55 293.10 117.45 o -19 5 1 1194.23 1598.27 226.12 o -17 5 1 38.45 0.00 79.35 o -15 5 1 4268.03 4563.07 218.86 o -13 5 1 4482.57 4356.38 276.37 o -11 5 1 862.02 1021.43 98.59 o -9 5 1 9322.16 9847.21 611.94 o -7 5 1 777.44 700.48 83.62 o -5 5 1 3580.81 4069.09 326.41 o -3 5 1 58355.94 61268.27 6014.90 o -1 5 1 387.69 144.15 74.51 o 1 5 1 8507.58 6422.58 360.45 o 3 5 1 3700.20 2740.04 405.23 o 5 5 1 1103.26 778.69 107.82 o 7 5 1 28376.63 28485.99 1704.62 o 9 5 1 3207.31 3221.34 162.68 o 11 5 1 680.26 884.15 65.89 o 13 5 1 3864.95 3697.98 159.61 o 15 5 1 5654.02 5685.34 300.06 o 17 5 1 313.61 205.42 79.07 o 19 5 1 3133.01 3228.68 227.87 o 21 5 1 29.09 31.74 99.80 o 23 5 1 95.56 136.49 113.05 o -22 6 1 703.84 528.40 164.58 o -20 6 1 729.12 738.95 167.47 o -18 6 1 1394.23 1256.66 187.67 o -16 6 1 1470.01 1304.40 181.26 o -14 6 1 187.30 232.09 104.76 o -12 6 1 7953.77 8505.13 181.02 o -10 6 1 2689.81 2797.74 141.92 o -8 6 1 19.59 21.66 43.29 o -6 6 1 18559.10 22514.37 1682.03 o -4 6 1 8305.66 9122.44 776.62 o -2 6 1 25.34 30.26 38.52 o 0 6 1 6556.67 7273.48 271.03 o 2 6 1 15679.98 13547.10 1540.86 o 4 6 1 9361.68 10433.34 819.23 o 6 6 1 5050.41 6024.07 510.58 o 8 6 1 3955.88 3852.93 222.09 o 10 6 1 3898.76 4639.06 269.99 o 12 6 1 2589.85 3128.44 145.27 o 14 6 1 149.48 86.73 60.66 o 16 6 1 1949.81 2197.88 192.99 o 18 6 1 114.49 7.29 90.98 o 20 6 1 499.10 438.54 132.68 o 22 6 1 59.69 58.64 108.47 o -21 7 1 19.79 0.00 112.15 o -19 7 1 165.41 93.05 115.49 o -17 7 1 102.29 159.70 122.94 o -15 7 1 1716.42 2095.75 219.24 o -13 7 1 1431.47 1437.56 182.73 o -11 7 1 2.04 14.38 39.83 o -9 7 1 6003.99 6204.33 403.95 o -7 7 1 3353.26 3566.92 334.74 o -5 7 1 112.90 58.25 38.34 o -3 7 1 13070.68 12330.09 1168.12 o -1 7 1 458.44 139.65 64.27 o 1 7 1 1857.82 2363.01 241.23 o 3 7 1 2421.23 1896.30 178.70 o 5 7 1 1751.89 1999.82 146.84 o 7 7 1 1144.67 1627.46 211.87 o 9 7 1 471.26 518.83 85.06 o 11 7 1 414.61 366.30 77.70 o 13 7 1 1066.37 1062.69 167.22 o 15 7 1 1209.82 999.33 171.17 o 17 7 1 47.92 0.00 105.35 o 19 7 1 9.51 93.22 116.87 o 21 7 1 2.65 2.88 122.41 o -20 8 1 276.12 199.54 133.66 o -18 8 1 583.85 492.48 154.76 o -16 8 1 5.56 0.00 101.42 o -14 8 1 12.09 40.25 99.87 o -12 8 1 306.79 375.50 129.70 o -10 8 1 2259.87 2365.32 149.62 o -8 8 1 89.44 34.98 49.33 o -6 8 1 1814.48 2670.74 262.68 o -4 8 1 0.58 8.51 40.23 o -2 8 1 44.86 10.57 48.07 o 0 8 1 83.58 109.22 75.04 o 2 8 1 2087.68 2331.67 249.95 o 4 8 1 54.60 64.79 46.17 o 6 8 1 1467.96 1219.37 91.74 o 8 8 1 14.78 0.00 66.23 o 10 8 1 1515.56 1894.18 184.03 o 12 8 1 123.82 164.86 109.33 o 14 8 1 3.47 0.00 98.12 o 16 8 1 181.31 128.83 120.39 o 18 8 1 119.54 101.53 116.15 o 20 8 1 33.28 132.79 128.76 o -19 9 1 363.59 246.01 141.89 o -17 9 1 211.73 133.22 128.42 o -15 9 1 842.72 836.86 182.14 o -13 9 1 2.70 0.00 106.08 o -11 9 1 1211.45 868.80 169.90 o -9 9 1 8.23 61.50 100.08 o -7 9 1 166.16 48.54 57.05 o -5 9 1 3792.17 4030.47 161.86 o -3 9 1 131.23 69.75 48.12 o -1 9 1 2.45 9.52 44.92 o 1 9 1 17.68 0.00 79.62 o 3 9 1 1148.14 1190.15 98.48 o 5 9 1 1730.34 1572.55 135.24 o 7 9 1 479.83 753.46 140.27 o 9 9 1 727.57 1000.34 172.37 o 11 9 1 65.27 69.93 106.03 o 13 9 1 433.81 257.52 130.94 o 15 9 1 493.61 370.69 146.21 o 17 9 1 317.59 301.95 144.87 o 19 9 1 269.15 187.15 133.66 o -18 10 1 435.06 433.83 181.62 o -16 10 1 613.74 467.47 165.40 o -14 10 1 10.43 0.00 109.98 o -12 10 1 1898.25 2057.39 241.23 o -10 10 1 1012.46 786.33 203.97 o -8 10 1 7.37 0.67 108.99 o -6 10 1 1675.40 1740.73 182.42 o -4 10 1 29.65 27.16 51.45 o -2 10 1 1539.99 1005.12 246.94 o 0 10 1 4478.72 4532.03 202.08 o 2 10 1 3496.17 3783.31 447.84 o 4 10 1 5932.31 5303.53 247.69 o 6 10 1 15.47 0.00 64.36 o 8 10 1 47.06 40.98 143.43 o 10 10 1 205.38 186.03 127.58 o 12 10 1 1137.91 1396.79 212.70 o 14 10 1 6.04 0.00 116.43 o 16 10 1 931.34 791.71 191.48 o 18 10 1 182.33 231.49 143.10 o -17 11 1 5.21 28.77 126.77 o -15 11 1 185.59 206.07 144.10 o -13 11 1 262.46 183.80 142.42 o -11 11 1 801.78 1033.92 200.00 o -9 11 1 807.40 778.58 182.40 o -7 11 1 2915.34 3038.02 261.40 o -5 11 1 301.26 228.02 103.01 o -3 11 1 7991.55 7478.06 500.64 o -1 11 1 9.05 12.46 55.21 o 1 11 1 3105.50 3061.84 256.66 o 3 11 1 2561.63 2611.85 141.05 o 5 11 1 331.91 369.04 137.53 o 7 11 1 2853.19 2648.79 249.54 o 9 11 1 4491.69 4460.95 312.81 o 11 11 1 28.01 13.02 121.46 o 13 11 1 16.53 124.93 135.65 o 15 11 1 131.41 81.61 140.86 o 17 11 1 4.89 6.06 137.26 o -16 12 1 550.18 524.86 190.94 o -14 12 1 167.15 100.26 154.43 o -12 12 1 811.34 756.15 242.16 o -10 12 1 973.37 1067.02 213.36 o -8 12 1 1233.19 1113.08 327.85 o -6 12 1 941.12 1037.56 290.59 o -4 12 1 940.30 866.60 138.40 o -2 12 1 12.44 72.52 99.52 o 0 12 1 1065.66 1023.17 142.67 o 2 12 1 7.17 0.00 67.03 o 4 12 1 1649.26 1651.19 213.77 o 6 12 1 406.83 529.89 202.11 o 8 12 1 0.14 0.00 122.27 o 10 12 1 1340.83 1175.52 212.94 o 12 12 1 1834.84 2058.31 266.67 o 14 12 1 160.08 145.81 153.56 o 16 12 1 467.94 409.24 188.01 o -13 13 1 660.85 565.25 290.59 o -11 13 1 39.21 105.13 157.65 o -9 13 1 1327.03 1312.20 236.43 o -7 13 1 681.19 550.30 185.71 o -5 13 1 702.00 547.66 258.93 o -3 13 1 4179.83 4174.77 311.50 o -1 13 1 1315.28 507.42 217.07 o 1 13 1 1082.35 1375.02 171.73 o 3 13 1 1693.62 1819.60 230.46 o 5 13 1 436.67 356.72 160.70 o 7 13 1 867.46 629.62 268.24 o 9 13 1 598.60 667.81 202.03 o 11 13 1 50.29 1.18 138.58 o 13 13 1 718.87 666.84 215.72 o -12 14 1 360.16 397.07 195.97 o -10 14 1 658.66 484.45 196.26 o -8 14 1 17.77 65.76 157.80 o -6 14 1 1227.07 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