#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211150.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_2211150_Fobs loop_ _publ_author_name 'Vembu, Nagarajan' 'Linden, Anthony' 'Lee, Jean' 'Kelly, John G.' 'Nolan, Kevin B.' 'Devocelle, Marc' _publ_section_title ; 2-Amino-5-iodobenzohydroxamic acid: supramolecular aggregation through two-dimensional networks of N---H···O, O---H···N and C---H···O interactions ; _journal_coeditor_code OB2080 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5083 _journal_page_last o5085 _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 104.661 _cell_angle_gamma 90.000 _cell_length_a 13.5332 _cell_length_b 4.8500 _cell_length_c 13.2820 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file ob2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JMV2 (EX0614) P21\C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.82 _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 1.45 6.11 2.46 o 3 0 0 21726.22 21584.45 212.12 o 4 0 0 25832.31 24374.29 297.50 o 5 0 0 33550.19 33402.49 420.34 o 6 0 0 309.80 375.53 6.78 o 7 0 0 5278.27 5302.92 65.56 o 8 0 0 14442.53 13605.25 202.76 o 9 0 0 4575.52 4684.35 53.61 o 10 0 0 3195.49 3295.62 41.69 o 11 0 0 1585.68 1705.87 24.65 o 12 0 0 4090.80 4603.25 73.28 o 13 0 0 5318.97 5864.98 102.53 o 14 0 0 1260.79 1290.99 56.07 o 15 0 0 171.53 148.15 17.14 o 16 0 0 1975.39 1955.27 66.59 o 17 0 0 1245.44 1334.22 59.25 o 18 0 0 1255.62 1300.44 75.18 o 1 1 0 2721.72 2408.39 65.94 o 2 1 0 31805.98 33187.72 339.63 o 3 1 0 10159.45 8343.73 74.58 o 4 1 0 546.95 481.80 6.69 o 5 1 0 5214.78 4840.82 54.60 o 6 1 0 7863.20 6917.55 81.67 o 7 1 0 11162.49 10432.02 110.65 o 8 1 0 874.02 854.45 9.54 o 9 1 0 756.89 754.80 8.65 o 10 1 0 5874.04 6206.54 52.28 o 11 1 0 5115.02 5413.29 48.57 o 12 1 0 982.06 1018.27 14.74 o 13 1 0 464.87 411.36 10.31 o 14 1 0 1694.15 1744.95 37.03 o 15 1 0 1748.89 1957.75 44.38 o 16 1 0 644.29 689.94 21.94 o 17 1 0 72.03 51.93 16.77 o 18 1 0 724.62 680.39 62.43 o 0 2 0 958.95 935.84 22.47 o 1 2 0 5916.31 5656.71 61.97 o 2 2 0 55.12 67.10 3.39 o 3 2 0 2154.77 1963.83 24.10 o 4 2 0 2738.34 2681.22 25.67 o 5 2 0 1858.00 1793.82 21.13 o 6 2 0 588.24 600.35 8.27 o 7 2 0 1015.40 957.76 12.19 o 8 2 0 973.66 959.86 11.82 o 9 2 0 2442.99 2555.63 25.18 o 10 2 0 12.44 3.74 6.82 o 11 2 0 97.69 102.18 5.48 o 12 2 0 458.23 429.78 9.99 o 13 2 0 746.14 754.27 26.25 o 14 2 0 236.19 215.40 10.85 o 15 2 0 2.11 19.42 14.22 o 16 2 0 57.52 37.05 15.75 o 17 2 0 227.42 156.87 35.73 o 1 3 0 32.23 39.99 4.73 o 2 3 0 552.15 566.77 10.23 o 3 3 0 704.49 775.20 11.45 o 4 3 0 189.17 185.19 5.72 o 5 3 0 0.50 8.98 3.98 o 6 3 0 1.25 4.20 3.80 o 7 3 0 0.26 5.33 3.97 o 8 3 0 849.16 850.60 12.53 o 9 3 0 5.10 5.53 4.52 o 10 3 0 135.20 143.24 6.74 o 11 3 0 93.47 86.73 6.35 o 12 3 0 86.86 70.76 8.43 o 13 3 0 282.00 262.12 13.34 o 14 3 0 0.12 7.85 13.53 o 15 3 0 18.13 14.72 15.54 o 16 3 0 15.12 39.62 22.81 o 0 4 0 2019.33 2135.96 52.43 o 1 4 0 273.33 270.81 15.67 o 2 4 0 44.56 52.61 5.69 o 3 4 0 865.11 845.80 19.19 o 4 4 0 916.69 964.37 19.12 o 5 4 0 1104.58 1050.09 18.08 o 6 4 0 292.12 268.34 8.30 o 7 4 0 126.07 102.48 7.43 o 8 4 0 314.60 280.57 12.24 o 9 4 0 1053.86 993.73 32.65 o 10 4 0 0.02 -10.00 10.00 o 11 4 0 374.96 383.83 16.57 o 12 4 0 286.78 250.07 13.61 o 13 4 0 219.33 146.55 26.75 o 14 4 0 11.00 -12.18 27.20 o 1 5 0 1116.87 1333.68 44.51 o 2 5 0 2301.42 2697.05 56.53 o 3 5 0 1140.91 1274.22 29.28 o 4 5 0 23.62 28.36 10.90 o 5 5 0 845.24 820.43 21.51 o 6 5 0 1216.54 1347.11 32.56 o 7 5 0 1611.33 1749.78 62.28 o 8 5 0 2.67 2.14 15.69 o 9 5 0 404.93 391.70 20.29 o 10 5 0 828.75 871.51 31.49 o 11 5 0 710.89 816.03 43.23 o 12 5 0 21.65 65.40 20.99 o 0 6 0 491.66 484.64 98.35 o 1 6 0 646.72 763.43 71.82 o 2 6 0 88.62 40.85 20.17 o 3 6 0 390.12 410.76 27.66 o 4 6 0 1386.76 1637.02 58.30 o 5 6 0 242.58 218.33 32.07 o 6 6 0 211.51 247.62 26.90 o 7 6 0 247.87 281.09 34.97 o 8 6 0 590.70 602.98 35.91 o -18 1 1 254.33 207.03 23.93 o -17 1 1 309.49 259.98 20.20 o -16 1 1 175.89 159.43 12.76 o -15 1 1 1.41 0.56 9.38 o -14 1 1 502.29 512.40 19.11 o -13 1 1 722.02 710.99 13.61 o -12 1 1 1472.44 1360.82 17.24 o -11 1 1 80.09 58.32 6.58 o -10 1 1 773.00 771.43 11.83 o -9 1 1 2744.60 2679.91 26.16 o -8 1 1 2701.14 2680.74 25.54 o -7 1 1 331.59 360.42 5.84 o -6 1 1 1488.06 1301.99 11.98 o -5 1 1 1529.74 1341.28 12.52 o -4 1 1 9213.45 7789.89 65.17 o -3 1 1 5.05 1.28 1.74 o -2 1 1 1603.05 1479.05 15.09 o -1 1 1 1289.02 1236.82 13.75 o 0 1 1 7274.31 6374.93 125.92 o 1 1 1 3216.81 2875.83 47.42 o 2 1 1 48.06 49.32 2.85 o 3 1 1 10611.21 8819.95 98.91 o 4 1 1 5564.73 5062.96 62.40 o 5 1 1 219.00 236.03 3.87 o 6 1 1 31.58 32.77 2.92 o 7 1 1 5117.25 5181.82 44.90 o 8 1 1 3853.28 3914.33 32.47 o 9 1 1 138.50 121.38 4.41 o 10 1 1 39.05 30.98 4.94 o 11 1 1 1653.14 1688.72 19.80 o 12 1 1 311.35 333.94 9.50 o 13 1 1 770.65 742.66 14.31 o 14 1 1 16.35 25.17 8.44 o 15 1 1 304.32 273.18 18.48 o 16 1 1 302.94 254.42 15.49 o 17 1 1 60.77 41.88 18.19 o -17 2 1 0.53 -20.29 20.29 o -16 2 1 1062.63 1068.39 36.21 o -15 2 1 1603.97 1737.00 48.78 o -14 2 1 522.86 537.93 29.95 o -13 2 1 89.68 72.88 7.52 o -12 2 1 1419.48 1490.97 21.47 o -11 2 1 5013.05 5599.64 52.25 o -10 2 1 4316.09 4604.73 40.46 o -9 2 1 876.60 889.47 16.65 o -8 2 1 3521.86 3593.53 31.77 o -7 2 1 9577.23 10161.77 123.41 o -6 2 1 5381.42 5510.97 59.39 o -5 2 1 97.82 104.83 4.74 o -4 2 1 12300.51 11425.85 106.17 o -3 2 1 8522.89 7436.94 86.92 o -2 2 1 10651.33 9300.90 155.91 o -1 2 1 10.09 18.02 2.15 o 0 2 1 2183.93 2235.79 48.00 o 1 2 1 18674.09 17168.58 187.18 o 2 2 1 9886.54 8790.76 118.43 o 3 2 1 1743.39 1790.18 23.47 o 4 2 1 3317.47 3486.01 45.31 o 5 2 1 7694.45 7457.27 116.41 o 6 2 1 12196.08 12146.42 225.20 o 7 2 1 425.47 362.62 8.94 o 8 2 1 227.35 218.05 7.96 o 9 2 1 8046.71 8826.79 75.42 o 10 2 1 2060.64 2121.98 24.14 o 11 2 1 1771.44 1755.29 28.84 o 12 2 1 419.47 397.48 11.25 o 13 2 1 1151.70 1162.67 37.32 o 14 2 1 2246.36 2487.55 76.25 o 15 2 1 291.89 262.61 16.99 o 16 2 1 16.96 13.08 16.13 o 17 2 1 684.03 601.46 40.89 o -16 3 1 43.87 59.63 19.93 o -15 3 1 92.44 51.19 16.41 o -14 3 1 1775.38 1947.90 41.39 o -13 3 1 2550.20 2815.96 45.38 o -12 3 1 817.28 799.98 23.44 o -11 3 1 690.13 641.52 14.35 o -10 3 1 1748.45 1819.38 35.07 o -9 3 1 7057.24 7946.55 73.08 o -8 3 1 1582.40 1625.19 18.78 o -7 3 1 6.49 3.18 5.03 o -6 3 1 5216.35 5687.19 63.33 o -5 3 1 7975.38 8565.13 84.32 o -4 3 1 4211.83 4408.93 59.20 o -3 3 1 332.71 346.20 6.78 o -2 3 1 5114.98 5353.78 57.71 o -1 3 1 11297.81 11832.96 241.25 o 0 3 1 7547.83 8149.54 147.99 o 1 3 1 1620.09 1777.17 35.58 o 2 3 1 5010.37 5424.86 96.13 o 3 3 1 7640.72 8099.09 99.87 o 4 3 1 10648.86 11792.74 204.87 o 5 3 1 1270.77 1216.94 15.36 o 6 3 1 1476.71 1491.04 16.40 o 7 3 1 6962.36 7723.79 69.20 o 8 3 1 3981.11 4292.13 53.21 o 9 3 1 1636.19 1691.68 24.78 o 10 3 1 622.36 617.50 13.48 o 11 3 1 2161.34 2354.85 34.30 o 12 3 1 2638.01 2844.58 58.50 o 13 3 1 550.77 532.72 50.30 o 14 3 1 48.32 30.17 31.14 o 15 3 1 434.05 441.61 36.00 o 16 3 1 1338.68 1344.76 83.72 o -15 4 1 252.05 232.45 29.87 o -14 4 1 239.22 227.10 33.25 o -13 4 1 109.70 111.44 18.45 o -12 4 1 885.09 925.00 27.24 o -11 4 1 1289.64 1450.47 29.25 o -10 4 1 211.48 188.36 16.89 o -9 4 1 32.79 35.32 7.33 o -8 4 1 1044.06 1024.62 27.97 o -7 4 1 3993.26 4346.78 53.69 o -6 4 1 1406.23 1451.99 33.53 o -5 4 1 0.30 1.89 5.94 o -4 4 1 1034.50 987.30 15.96 o -3 4 1 5269.73 5847.87 75.14 o -2 4 1 2602.08 2802.61 35.59 o -1 4 1 512.60 536.08 11.99 o 0 4 1 3271.32 3633.74 44.30 o 1 4 1 1946.30 2094.86 30.87 o 2 4 1 3765.50 3945.16 46.96 o 3 4 1 225.05 217.59 7.44 o 4 4 1 132.50 129.79 8.26 o 5 4 1 2797.99 2882.00 53.30 o 6 4 1 1488.83 1513.42 24.58 o 7 4 1 1324.01 1242.22 32.41 o 8 4 1 33.47 29.15 8.63 o 9 4 1 473.04 425.37 34.65 o 10 4 1 2198.34 2559.43 63.01 o 11 4 1 940.44 985.55 25.92 o 12 4 1 19.21 13.90 14.54 o 13 4 1 373.26 343.66 24.77 o 14 4 1 867.03 968.07 46.57 o -12 5 1 1.09 -4.13 20.26 o -11 5 1 50.39 16.86 15.55 o -10 5 1 471.38 456.30 21.76 o -9 5 1 62.78 5.61 15.55 o -8 5 1 43.28 58.85 22.51 o -7 5 1 26.16 4.39 13.65 o -6 5 1 62.47 49.57 12.36 o -5 5 1 820.48 806.15 28.41 o -4 5 1 133.82 116.20 18.67 o -3 5 1 53.16 55.28 16.45 o -2 5 1 171.41 148.50 13.97 o -1 5 1 537.36 563.79 16.94 o 0 5 1 1054.24 1101.27 26.70 o 1 5 1 1.83 -6.68 11.08 o 2 5 1 9.45 13.51 12.88 o 3 5 1 487.57 460.94 25.47 o 4 5 1 605.44 601.78 17.27 o 5 5 1 116.96 80.29 10.96 o 6 5 1 2.52 -1.58 11.37 o 7 5 1 258.81 244.13 19.49 o 8 5 1 297.30 239.15 17.64 o 9 5 1 299.54 274.42 24.61 o 10 5 1 42.07 28.05 17.83 o 11 5 1 71.03 71.54 19.79 o 12 5 1 280.98 260.72 37.04 o -9 6 1 56.68 38.52 33.33 o -8 6 1 35.99 43.62 25.94 o -7 6 1 0.24 39.73 24.21 o -6 6 1 10.87 40.40 21.04 o -5 6 1 2.04 26.99 39.84 o -4 6 1 44.52 30.57 19.82 o -3 6 1 36.91 32.24 18.92 o -2 6 1 8.63 -18.20 19.96 o -1 6 1 78.85 79.93 27.72 o 0 6 1 14.22 4.13 17.84 o 1 6 1 16.19 32.51 26.96 o 2 6 1 1.76 -5.53 23.03 o 3 6 1 48.58 73.22 28.08 o 4 6 1 22.42 40.91 22.22 o 5 6 1 23.03 26.54 27.33 o 6 6 1 0.01 24.18 23.65 o 7 6 1 19.09 66.00 22.85 o 8 6 1 59.87 20.54 30.74 o -18 0 2 1222.53 1389.71 97.09 o -17 0 2 321.06 332.84 25.57 o -16 0 2 15.14 3.81 17.95 o -15 0 2 2258.29 2466.79 76.01 o -14 0 2 3574.47 4000.25 90.42 o -13 0 2 1424.33 1533.81 42.46 o -12 0 2 14.41 3.38 5.87 o -11 0 2 4358.52 4566.89 53.95 o -10 0 2 9752.69 10449.42 115.39 o -9 0 2 5409.53 5524.93 59.28 o -8 0 2 1190.42 1152.39 16.94 o -7 0 2 15059.99 13470.04 475.89 o -6 0 2 8566.91 7267.81 113.27 o -5 0 2 23469.43 22079.04 326.65 o -4 0 2 1678.00 1503.10 17.25 o -3 0 2 16169.00 15115.87 186.06 o -2 0 2 31679.41 39329.02 476.36 o -1 0 2 12059.36 10735.89 615.87 o 0 0 2 874.08 757.15 70.55 o 1 0 2 964.10 851.02 41.29 o 2 0 2 21349.52 21093.77 1296.80 o 3 0 2 21888.92 19559.20 617.04 o 4 0 2 5514.53 4672.58 83.88 o 5 0 2 1214.22 1175.73 24.42 o 6 0 2 2861.82 2417.52 38.53 o 7 0 2 23031.36 21861.02 542.14 o 8 0 2 3399.06 3213.09 39.98 o 9 0 2 284.30 273.75 9.63 o 10 0 2 4640.51 4825.23 68.61 o 11 0 2 9249.22 10302.03 149.08 o 12 0 2 1976.11 2177.48 43.50 o 13 0 2 20.02 25.75 9.77 o 14 0 2 805.02 769.20 33.23 o 15 0 2 2525.27 2898.78 73.20 o 16 0 2 1102.29 1151.41 57.64 o 17 0 2 6.21 -23.70 23.70 o -18 1 2 175.89 197.46 20.37 o -17 1 2 937.79 967.68 28.82 o -16 1 2 1224.71 1292.88 29.71 o -15 1 2 767.75 774.03 21.74 o -14 1 2 56.44 52.59 6.75 o -13 1 2 2118.84 2169.39 30.60 o -12 1 2 3825.43 4143.32 40.58 o -11 1 2 1377.18 1393.18 15.46 o -10 1 2 425.00 391.74 7.19 o -9 1 2 2431.30 2474.59 21.88 o -8 1 2 8452.30 8401.44 124.63 o -7 1 2 12535.13 11679.25 171.32 o -6 1 2 1203.19 1138.15 11.36 o -5 1 2 6195.34 5559.68 60.01 o -4 1 2 13128.01 11241.70 121.43 o -3 1 2 26431.09 26919.60 262.54 o -2 1 2 6513.48 5394.68 47.14 o -1 1 2 4250.14 3620.79 51.33 o 0 1 2 44641.48 57101.48 1222.21 o 1 1 2 13106.50 11527.91 199.19 o 2 1 2 3981.27 3654.57 64.14 o 3 1 2 985.64 907.96 11.39 o 4 1 2 10847.13 9634.15 139.82 o 5 1 2 17312.92 15551.41 140.31 o 6 1 2 2857.57 2794.90 25.89 o 7 1 2 135.85 135.05 4.57 o 8 1 2 2909.46 2907.62 26.08 o 9 1 2 7869.44 8430.97 76.36 o 10 1 2 2501.24 2550.10 27.07 o 11 1 2 93.62 81.72 6.04 o 12 1 2 1004.02 1078.99 16.89 o 13 1 2 2942.84 3135.31 40.86 o 14 1 2 1723.03 1817.24 44.49 o 15 1 2 59.22 70.47 17.29 o 16 1 2 271.63 237.83 19.24 o 17 1 2 590.58 540.70 29.23 o -18 2 2 260.52 220.31 36.52 o -17 2 2 335.29 289.06 23.79 o -16 2 2 145.82 137.03 14.89 o -15 2 2 324.29 344.28 14.41 o -14 2 2 636.04 625.73 25.22 o -13 2 2 730.13 671.34 23.68 o -12 2 2 3.40 8.63 5.29 o -11 2 2 985.95 963.96 15.48 o -10 2 2 3525.88 3719.69 39.64 o -9 2 2 844.02 864.27 13.37 o -8 2 2 138.18 132.58 4.44 o -7 2 2 386.45 351.60 7.12 o -6 2 2 3965.48 4074.18 38.35 o -5 2 2 3811.77 4061.04 39.52 o -4 2 2 0.56 4.88 2.75 o -3 2 2 274.78 285.73 5.07 o -2 2 2 5308.44 5005.12 57.29 o -1 2 2 1999.34 1928.68 22.44 o 0 2 2 2694.80 2806.17 63.64 o 1 2 2 343.22 403.90 7.29 o 2 2 2 4912.47 4852.41 167.14 o 3 2 2 4203.14 4108.47 118.20 o 4 2 2 3061.11 3126.70 45.28 o 5 2 2 2.22 2.19 2.78 o 6 2 2 1487.76 1491.73 21.06 o 7 2 2 2292.80 2270.43 27.74 o 8 2 2 3511.79 3595.02 38.49 o 9 2 2 1.02 4.82 3.88 o 10 2 2 721.69 678.58 10.00 o 11 2 2 1083.86 1066.32 17.89 o 12 2 2 979.98 983.57 26.60 o 13 2 2 187.31 179.69 12.58 o 14 2 2 157.26 109.79 17.44 o 15 2 2 330.97 324.56 20.96 o 16 2 2 540.85 736.96 462.46 o 17 2 2 35.52 -50.75 50.75 o -16 3 2 2.69 -10.27 24.58 o -15 3 2 68.55 70.30 13.95 o -14 3 2 81.13 46.75 13.46 o -13 3 2 55.80 53.89 9.05 o -12 3 2 15.72 8.40 6.88 o -11 3 2 24.39 36.63 6.31 o -10 3 2 307.75 301.17 10.72 o -9 3 2 0.36 -1.14 4.51 o -8 3 2 9.79 -1.46 4.31 o -7 3 2 136.10 120.42 5.12 o -6 3 2 201.68 203.52 6.96 o -5 3 2 33.99 26.89 4.84 o -4 3 2 4.73 3.95 3.23 o -3 3 2 161.15 172.12 5.16 o -2 3 2 0.20 -0.82 3.42 o -1 3 2 184.05 189.47 5.77 o 0 3 2 0.02 -0.59 3.45 o 1 3 2 327.29 332.05 10.98 o 2 3 2 40.82 42.24 4.32 o 3 3 2 35.52 45.76 4.03 o 4 3 2 69.44 66.94 3.93 o 5 3 2 29.58 33.23 3.48 o 6 3 2 416.74 383.43 13.90 o 7 3 2 125.81 104.61 6.28 o 8 3 2 31.46 33.65 7.57 o 9 3 2 724.66 718.60 13.40 o 10 3 2 6.49 8.38 5.51 o 11 3 2 286.55 260.96 12.22 o 12 3 2 72.52 76.82 9.18 o 13 3 2 2.39 11.39 12.71 o 14 3 2 10.62 83.23 26.70 o 15 3 2 148.23 152.08 25.69 o -15 4 2 81.41 80.70 22.45 o -14 4 2 252.17 198.16 18.80 o -13 4 2 395.70 352.07 19.59 o -12 4 2 3.17 -6.78 11.75 o -11 4 2 3.61 15.06 9.13 o -10 4 2 540.68 509.84 23.43 o -9 4 2 594.01 622.01 14.97 o -8 4 2 541.34 507.65 18.95 o -7 4 2 224.89 185.07 8.62 o -6 4 2 1073.54 1065.76 20.82 o -5 4 2 1564.95 1589.56 24.69 o -4 4 2 117.25 102.42 9.57 o -3 4 2 6.19 1.05 4.85 o -2 4 2 2900.45 3199.72 57.79 o -1 4 2 1238.59 1307.70 35.35 o 0 4 2 272.63 256.98 7.16 o 1 4 2 212.72 202.78 9.29 o 2 4 2 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