#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214005.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_2214005_Fobs loop_ _publ_author_name 'Liu, Yen-Hsiang' 'Jhang, Pei-Ci' _publ_section_title ; catena-Poly[[[diaquanickel(II)]-\m-pyridine-2,4-dicarboxylato-[tetraaquanickel(II)]-\m-pyridine-2,4-dicarboxylato] dihydrate] ; _journal_coeditor_code XU2253 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1682 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.130 _cell_angle_beta 95.953 _cell_angle_gamma 101.584 _cell_length_a 5.2115 _cell_length_b 8.4001 _cell_length_c 13.1067 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file xu2253Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pg75 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.32 _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, -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 1 0 0 545.61 640.50 28.41 o 2 0 0 11.30 11.33 5.44 o 3 0 0 211.58 208.55 12.69 o 4 0 0 1274.85 1221.58 55.39 o 5 0 0 4.90 7.25 9.97 o -6 1 0 371.20 358.39 28.11 o -5 1 0 6.63 -3.85 9.97 o -4 1 0 1201.98 1167.02 57.89 o -3 1 0 108.11 115.82 12.24 o -2 1 0 791.59 807.85 35.43 o -1 1 0 239.73 253.66 12.03 o 0 1 0 4044.15 3979.31 59.10 o 1 1 0 845.82 862.82 35.02 o 2 1 0 1096.29 1014.55 44.54 o 3 1 0 789.93 874.08 35.40 o 4 1 0 664.38 720.79 40.14 o 5 1 0 1.29 3.17 9.29 o -6 2 0 109.95 121.70 15.41 o -5 2 0 29.78 26.97 12.69 o -4 2 0 1083.19 1036.31 51.97 o -3 2 0 35.79 44.19 8.38 o -2 2 0 188.13 184.54 11.56 o -1 2 0 424.74 430.35 17.02 o 0 2 0 1666.15 1598.82 38.81 o 1 2 0 611.38 622.52 25.65 o 2 2 0 101.77 104.71 10.88 o 3 2 0 15.89 12.01 9.97 o 4 2 0 177.94 171.35 15.41 o 5 2 0 12.04 0.68 11.10 o -6 3 0 194.99 208.97 19.04 o -5 3 0 35.60 30.59 9.97 o -4 3 0 232.19 221.91 15.64 o -3 3 0 175.50 186.55 12.01 o -2 3 0 1164.06 988.61 44.31 o -1 3 0 250.23 215.20 12.02 o 0 3 0 5.19 4.55 4.42 o 1 3 0 463.92 500.88 24.95 o 2 3 0 1690.28 1728.44 70.47 o 3 3 0 6.44 2.04 8.84 o 4 3 0 177.05 174.97 17.00 o 5 3 0 0.07 17.22 11.10 o -6 4 0 168.53 176.78 18.58 o -5 4 0 0.12 -6.80 7.70 o -4 4 0 465.98 494.98 22.67 o -3 4 0 8.69 7.93 7.70 o -2 4 0 1231.95 1152.13 44.30 o -1 4 0 36.25 40.79 6.80 o 0 4 0 4075.78 4236.57 131.27 o 1 4 0 0.31 4.99 7.25 o 2 4 0 924.67 926.57 41.07 o 3 4 0 0.46 5.44 8.84 o 4 4 0 214.45 205.58 19.49 o -5 5 0 130.37 112.64 13.82 o -4 5 0 197.21 222.35 17.23 o -3 5 0 72.91 70.93 12.24 o -2 5 0 2192.80 2017.70 82.79 o -1 5 0 270.44 271.15 14.06 o 0 5 0 834.70 821.62 22.23 o 1 5 0 9.90 23.57 8.38 o 2 5 0 1029.72 1064.05 44.48 o 3 5 0 144.84 146.86 17.45 o 4 5 0 197.43 202.17 20.40 o -5 6 0 44.13 22.66 15.64 o -4 6 0 486.62 497.23 21.31 o -3 6 0 145.81 137.80 14.73 o -2 6 0 179.26 150.27 13.83 o -1 6 0 148.51 140.75 12.47 o 0 6 0 879.37 830.07 31.65 o 1 6 0 159.19 169.76 16.32 o 2 6 0 227.24 219.18 18.59 o 3 6 0 93.01 102.66 16.77 o -5 7 0 6.82 -4.31 8.38 o -4 7 0 413.12 384.72 23.12 o -3 7 0 65.16 58.01 14.05 o -2 7 0 824.01 794.18 39.70 o -1 7 0 288.11 291.52 18.13 o 0 7 0 158.73 161.59 11.38 o 1 7 0 12.97 -7.25 10.42 o 2 7 0 502.40 562.06 29.70 o 3 7 0 1.10 -2.95 11.56 o -4 8 0 318.58 313.27 21.99 o -3 8 0 6.18 -1.81 9.74 o -2 8 0 503.77 468.66 24.26 o -1 8 0 95.78 115.13 15.41 o 0 8 0 287.05 302.85 14.77 o 1 8 0 2.07 6.12 9.97 o 2 8 0 398.23 406.91 27.66 o -3 9 0 75.38 84.07 15.41 o -2 9 0 332.98 336.85 23.12 o -1 9 0 0.38 5.44 9.29 o 0 9 0 152.45 151.86 13.54 o 0 -9 1 55.14 36.29 11.11 o 1 -9 1 189.52 183.81 18.13 o 2 -9 1 77.81 60.05 14.05 o 3 -9 1 443.02 472.91 26.98 o -2 -8 1 7.46 5.44 10.88 o -1 -8 1 160.71 193.55 19.04 o 0 -8 1 0.28 10.57 7.69 o 1 -8 1 522.37 548.94 25.17 o 2 -8 1 68.94 75.01 14.05 o 3 -8 1 768.91 725.07 34.25 o 4 -8 1 0.04 -8.84 8.84 o -3 -7 1 200.45 194.92 20.62 o -2 -7 1 17.42 24.70 10.65 o -1 -7 1 432.36 465.23 23.35 o 0 -7 1 70.12 79.45 9.67 o 1 -7 1 150.99 163.18 16.32 o 2 -7 1 903.09 875.50 38.80 o 3 -7 1 436.41 465.91 21.77 o 4 -7 1 76.92 74.78 12.92 o 5 -7 1 56.94 99.48 16.09 o -3 -6 1 98.26 112.18 17.68 o -2 -6 1 1.91 2.49 10.42 o -1 -6 1 264.31 287.66 18.13 o 0 -6 1 6.33 12.82 18.81 o 1 -6 1 910.74 866.40 35.17 o 2 -6 1 225.83 235.52 14.73 o 3 -6 1 724.92 658.25 26.99 o 4 -6 1 2.23 0.68 8.84 o 5 -6 1 110.52 110.37 15.64 o -4 -5 1 48.74 50.76 16.54 o -3 -5 1 755.73 802.46 46.27 o -2 -5 1 31.74 19.49 12.69 o -1 -5 1 163.72 164.78 12.69 o 0 -5 1 16.09 8.45 5.42 o 1 -5 1 1408.11 1314.33 54.53 o 2 -5 1 124.52 138.48 13.15 o 3 -5 1 1218.91 1139.63 62.20 o 4 -5 1 56.24 72.97 11.10 o 5 -5 1 593.42 580.48 26.08 o -4 -4 1 3.75 7.25 9.06 o -3 -4 1 743.31 693.87 42.87 o -2 -4 1 209.55 201.52 13.15 o -1 -4 1 2357.25 2252.90 85.14 o 0 -4 1 135.98 142.69 6.73 o 1 -4 1 4185.71 3906.32 174.55 o 2 -4 1 7.72 2.72 8.16 o 3 -4 1 1581.26 1522.21 72.93 o 4 -4 1 0.31 1.59 8.16 o 5 -4 1 317.66 355.21 21.53 o 6 -4 1 9.21 12.24 12.46 o -5 -3 1 31.59 3.85 12.01 o -4 -3 1 0.11 -8.38 8.84 o -3 -3 1 1375.82 1421.22 62.22 o -2 -3 1 225.06 224.88 12.47 o -1 -3 1 692.77 680.51 27.92 o 0 -3 1 480.54 482.21 14.31 o 1 -3 1 2982.81 2827.64 130.07 o 2 -3 1 3320.64 3146.70 151.17 o 3 -3 1 550.51 507.86 24.50 o 4 -3 1 45.57 54.16 12.01 o 5 -3 1 115.34 111.50 13.14 o 6 -3 1 6.51 0.23 9.52 o -5 -2 1 89.56 42.38 13.82 o -4 -2 1 86.41 75.92 15.41 o -3 -2 1 1744.86 1684.42 67.49 o -2 -2 1 37.00 36.49 7.03 o -1 -2 1 76.15 74.12 6.80 o 0 -2 1 53.77 49.14 5.10 o 1 -2 1 3639.83 3405.72 122.04 o 2 -2 1 54.24 53.48 7.25 o 3 -2 1 660.09 649.33 33.35 o 4 -2 1 67.87 64.59 11.56 o 5 -2 1 3.50 8.38 9.29 o 6 -2 1 11.21 2.04 11.78 o -5 -1 1 176.53 151.40 17.68 o -4 -1 1 0.71 11.10 10.42 o -3 -1 1 1634.87 1520.43 70.23 o -2 -1 1 15.97 18.81 5.21 o -1 -1 1 234.75 215.49 10.89 o 0 -1 1 102.57 100.97 3.97 o 1 -1 1 775.81 830.06 31.85 o 2 -1 1 10.19 7.70 6.12 o 3 -1 1 747.53 693.02 29.73 o 4 -1 1 2.80 18.35 11.56 o 5 -1 1 1386.01 1440.84 75.81 o 6 -1 1 77.32 50.08 15.86 o -6 0 1 105.85 77.51 17.22 o -5 0 1 361.42 374.28 21.76 o -4 0 1 0.02 -5.66 10.65 o -3 0 1 626.08 575.12 27.91 o -2 0 1 315.42 295.30 14.29 o -1 0 1 6634.13 6593.77 138.72 o 1 0 1 3166.80 3393.44 112.29 o 2 0 1 434.90 481.63 24.95 o 3 0 1 981.69 1044.01 45.86 o 4 0 1 185.51 203.54 15.87 o 5 0 1 592.81 520.63 30.16 o -6 1 1 17.32 19.71 12.69 o -5 1 1 18.09 3.40 9.29 o -4 1 1 19.70 16.54 11.78 o -3 1 1 1956.57 2026.28 79.16 o -2 1 1 330.53 351.79 16.33 o -1 1 1 4741.60 5300.75 133.54 o 0 1 1 137.75 126.34 4.88 o 1 1 1 3400.25 3927.29 132.66 o 2 1 1 71.71 90.88 8.16 o 3 1 1 1480.01 1531.85 64.52 o 4 1 1 3.94 -2.04 10.20 o 5 1 1 240.66 202.63 21.53 o -6 2 1 0.46 -3.40 9.74 o -5 2 1 311.09 325.52 20.17 o -4 2 1 3.27 9.29 8.16 o -3 2 1 1115.25 1043.89 45.19 o -2 2 1 435.59 464.60 21.55 o -1 2 1 3244.84 3105.89 120.37 o 0 2 1 20.12 18.58 7.03 o 1 2 1 2205.62 2439.00 83.69 o 2 2 1 4.38 0.23 6.80 o 3 2 1 335.03 321.94 18.59 o 4 2 1 7.13 5.89 10.65 o 5 2 1 53.56 21.30 16.54 o -6 3 1 0.55 5.89 8.16 o -5 3 1 593.47 580.51 28.12 o -4 3 1 87.22 103.34 13.60 o -3 3 1 846.52 803.60 35.18 o -2 3 1 18.47 19.04 6.35 o -1 3 1 2624.47 2560.61 126.66 o 0 3 1 1063.31 1096.75 46.70 o 1 3 1 788.31 784.51 37.23 o 2 3 1 0.31 -6.34 9.74 o 3 3 1 616.12 647.06 37.19 o 4 3 1 11.37 10.42 9.52 o 5 3 1 224.93 208.75 20.17 o -6 4 1 17.04 6.80 12.46 o -5 4 1 765.42 828.96 39.69 o -4 4 1 58.06 68.66 10.88 o -3 4 1 225.32 233.71 14.05 o -2 4 1 362.09 356.92 13.83 o -1 4 1 2714.94 2715.87 103.25 o 0 4 1 463.15 503.52 17.33 o 1 4 1 48.84 35.35 11.56 o 2 4 1 130.60 116.50 12.69 o 3 4 1 1116.11 1136.45 36.54 o 4 4 1 38.99 25.15 13.14 o -5 5 1 190.57 184.72 17.23 o -4 5 1 0.50 -7.48 7.93 o -3 5 1 193.51 218.73 16.77 o -2 5 1 0.00 -8.38 8.61 o -1 5 1 4132.48 4408.16 215.47 o 0 5 1 274.51 283.08 10.62 o 1 5 1 69.65 46.00 11.78 o 2 5 1 55.18 58.69 12.24 o 3 5 1 370.66 322.82 21.76 o 4 5 1 165.15 166.35 20.62 o -5 6 1 344.88 334.81 24.48 o -4 6 1 54.62 59.15 11.56 o -3 6 1 4.51 19.71 9.52 o -2 6 1 647.38 625.77 27.67 o -1 6 1 1378.33 1394.42 58.81 o 0 6 1 134.91 143.15 9.85 o 1 6 1 345.22 399.68 19.72 o 2 6 1 153.29 144.37 17.45 o 3 6 1 137.89 135.30 19.04 o -5 7 1 181.81 177.46 19.26 o -4 7 1 22.94 29.01 10.88 o -3 7 1 769.33 824.46 42.19 o -2 7 1 158.12 167.49 15.19 o -1 7 1 654.71 649.76 27.44 o 0 7 1 43.71 38.24 12.46 o 1 7 1 243.15 259.76 19.04 o 2 7 1 30.52 23.34 14.96 o -4 8 1 38.56 43.74 13.60 o -3 8 1 407.97 385.39 29.92 o -2 8 1 179.53 158.20 16.77 o -1 8 1 307.01 322.79 22.44 o 0 8 1 11.75 9.41 8.44 o 1 8 1 768.64 754.75 30.84 o -3 9 1 237.60 240.93 21.31 o -2 9 1 2.03 12.69 12.24 o -1 9 1 308.09 260.45 22.44 o 0 9 1 5.95 6.08 7.69 o 0 -9 2 224.15 210.00 14.58 o 1 -9 2 293.62 313.71 21.31 o 2 -9 2 233.28 259.52 20.63 o 3 -9 2 0.22 16.99 11.33 o -2 -8 2 97.92 100.39 16.77 o -1 -8 2 66.24 67.30 15.18 o 0 -8 2 486.07 517.28 17.53 o 1 -8 2 304.11 304.21 19.04 o 2 -8 2 569.75 600.22 29.93 o 3 -8 2 0.00 -6.57 8.84 o 4 -8 2 373.96 355.90 22.90 o -3 -7 2 14.39 16.54 14.50 o -2 -7 2 278.71 282.89 20.40 o -1 -7 2 8.84 8.38 10.20 o 0 -7 2 533.12 551.58 35.15 o 1 -7 2 587.86 607.78 22.45 o 2 -7 2 29.45 24.47 11.10 o 3 -7 2 63.11 73.42 13.37 o 4 -7 2 392.25 388.34 22.44 o 5 -7 2 0.12 -0.68 7.25 o -3 -6 2 3.98 2.49 9.52 o -2 -6 2 161.84 154.80 16.09 o -1 -6 2 7.39 34.22 12.92 o 0 -6 2 1948.84 1922.04 61.72 o 1 -6 2 61.43 49.86 9.74 o 2 -6 2 361.82 358.45 16.55 o 3 -6 2 9.96 7.93 11.56 o 4 -6 2 139.27 147.77 14.73 o 5 -6 2 86.45 80.68 14.96 o -4 -5 2 299.17 320.06 22.44 o -3 -5 2 0.94 3.17 9.97 o -2 -5 2 299.02 284.50 16.55 o -1 -5 2 6.39 27.87 11.33 o 0 -5 2 727.98 666.73 19.89 o 1 -5 2 9.31 14.05 7.93 o 2 -5 2 921.46 881.06 44.48 o 3 -5 2 274.77 294.25 16.32 o 4 -5 2 564.26 554.89 31.75 o 5 -5 2 1.15 -3.17 6.80 o -5 -4 2 18.69 7.93 9.74 o -4 -4 2 121.19 121.25 17.00 o -3 -4 2 16.93 2.04 11.56 o -2 -4 2 1080.09 1086.45 51.08 o -1 -4 2 604.27 569.45 27.45 o 0 -4 2 468.41 461.00 13.79 o 1 -4 2 6.06 4.53 8.61 o 2 -4 2 2292.84 2132.93 82.86 o 3 -4 2 268.95 287.23 16.10 o 4 -4 2 478.30 472.77 20.41 o 5 -4 2 0.54 3.40 7.70 o -5 -3 2 10.92 4.99 9.29 o -4 -3 2 33.57 14.05 12.69 o -3 -3 2 42.47 74.56 11.78 o -2 -3 2 2528.44 2543.19 91.31 o -1 -3 2 175.08 167.30 9.97 o 0 -3 2 127.15 121.24 5.61 o 1 -3 2 886.27 883.27 39.53 o 2 -3 2 5676.93 5480.85 202.89 o 3 -3 2 20.17 25.61 8.61 o 4 -3 2 92.85 106.74 13.37 o 5 -3 2 0.02 5.66 7.25 o 6 -3 2 561.67 669.08 33.10 o -5 -2 2 4.00 -1.13 7.25 o -4 -2 2 560.58 527.24 24.72 o -3 -2 2 33.74 20.85 9.06 o -2 -2 2 2335.10 2301.97 87.70 o -1 -2 2 57.89 47.59 6.35 o 0 -2 2 2638.49 2780.98 71.69 o 1 -2 2 595.53 599.75 30.88 o 2 -2 2 4984.60 5030.22 191.57 o 3 -2 2 44.29 48.27 9.97 o 4 -2 2 4.97 -2.27 10.20 o 5 -2 2 5.27 0.91 7.70 o 6 -2 2 204.46 205.34 24.02 o -5 -1 2 66.08 70.70 15.41 o -4 -1 2 665.15 631.44 29.71 o -3 -1 2 78.40 77.96 11.10 o -2 -1 2 1363.36 1295.89 55.48 o -1 -1 2 579.35 565.82 22.49 o 0 -1 2 9581.40 9710.58 167.46 o 1 -1 2 245.08 231.83 8.62 o 2 -1 2 1070.84 1010.72 49.08 o 3 -1 2 0.77 1.81 7.48 o 4 -1 2 499.85 500.46 31.07 o 5 -1 2 177.93 176.56 20.40 o -6 0 2 372.90 359.07 25.39 o -5 0 2 3.72 -2.49 6.80 o -4 0 2 1068.87 1088.70 46.53 o -3 0 2 42.72 41.47 9.52 o -2 0 2 133.46 131.48 8.39 o -1 0 2 28.56 16.77 4.53 o 0 0 2 1221.55 1234.38 33.06 o 1 0 2 68.73 64.15 6.35 o 2 0 2 780.26 789.18 30.42 o 3 0 2 22.45 19.71 9.97 o 4 0 2 732.10 768.04 28.81 o 5 0 2 3.25 1.59 9.06 o -6 1 2 16.74 -6.57 10.20 o -5 1 2 29.64 3.40 11.10 o -4 1 2 1258.66 1364.18 66.52 o -3 1 2 18.57 37.62 9.74 o -2 1 2 253.55 200.23 12.70 o -1 1 2 0.74 -0.91 4.53 o 0 1 2 771.92 772.13 64.02 o 1 1 2 658.89 791.63 32.25 o 2 1 2 1237.70 1216.99 52.72 o 3 1 2 128.40 148.23 14.73 o 4 1 2 490.42 476.17 29.70 o 5 1 2 7.61 -0.45 8.84 o -6 2 2 10.23 -2.72 9.29 o -5 2 2 29.04 22.66 10.65 o -4 2 2 969.11 982.35 40.39 o -3 2 2 1808.07 1944.65 80.71 o -2 2 2 236.94 187.05 13.15 o -1 2 2 1045.88 1080.89 46.15 o 0 2 2 5480.72 5754.49 121.06 o 1 2 2 1872.35 1991.86 77.42 o 2 2 2 1193.93 1305.73 56.55 o 3 2 2 104.39 101.31 12.69 o 4 2 2 252.33 245.03 18.59 o 5 2 2 0.10 17.90 11.10 o -6 3 2 70.76 52.80 16.32 o -5 3 2 18.10 -3.85 9.06 o -4 3 2 1474.21 1440.57 54.04 o -3 3 2 86.30 78.64 10.88 o -2 3 2 1964.56 1832.76 73.96 o -1 3 2 1421.52 1559.55 63.90 o 0 3 2 6586.30 6834.09 183.40 o 1 3 2 1.16 -5.21 7.70 o 2 3 2 1107.03 1098.56 46.31 o 3 3 2 175.33 184.72 17.23 o 4 3 2 154.54 140.97 15.86 o -6 4 2 249.02 261.11 23.12 o -5 4 2 23.60 4.31 9.29 o -4 4 2 1006.31 983.19 35.17 o -3 4 2 65.79 67.99 12.24 o -2 4 2 663.93 642.06 29.49 o -1 4 2 139.08 156.40 11.79 o 0 4 2 958.47 888.86 27.27 o 1 4 2 0.81 -4.99 7.25 o 2 4 2 1156.44 1195.76 59.47 o 3 4 2 269.89 306.47 19.04 o 4 4 2 394.30 387.65 25.16 o -5 5 2 0.06 -0.23 9.06 o -4 5 2 431.09 436.22 23.81 o -3 5 2 268.65 276.78 16.77 o -2 5 2 1183.34 1119.71 41.55 o -1 5 2 0.00 -8.84 8.84 o 0 5 2 320.07 299.25 23.47 o 1 5 2 4.31 5.44 10.20 o 2 5 2 219.68 244.57 17.91 o 3 5 2 530.87 516.51 26.53 o 4 5 2 121.02 151.39 18.81 o -5 6 2 4.58 -0.91 8.38 o -4 6 2 173.55 189.48 17.45 o -3 6 2 264.43 274.51 17.68 o -2 6 2 520.79 560.79 21.77 o -1 6 2 0.64 -2.95 11.10 o 0 6 2 500.32 443.67 14.66 o 1 6 2 2.35 18.81 8.38 o 2 6 2 487.68 506.29 23.58 o 3 6 2 9.88 20.17 13.14 o -5 7 2 26.84 14.05 14.28 o -4 7 2 340.83 296.28 22.90 o -3 7 2 1.70 -0.45 8.16 o -2 7 2 1064.31 1030.36 54.00 o -1 7 2 67.17 64.13 12.46 o 0 7 2 133.14 155.68 11.62 o 1 7 2 4.98 -6.12 10.42 o 2 7 2 279.65 253.64 20.85 o -4 8 2 299.14 315.98 24.71 o -3 8 2 6.19 0.45 11.10 o -2 8 2 279.63 235.51 20.85 o -1 8 2 1.58 -0.91 10.42 o 0 8 2 464.21 439.08 50.78 o 1 8 2 60.53 60.28 15.64 o -2 9 2 340.07 360.87 23.12 o -1 9 2 27.95 17.22 16.09 o 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