#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/32/2103231.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_2103231_Fobs loop_ _publ_author_name 'Kelly, Craig J.' 'Skakle, Janet M. S.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Iodo-nitroarenesulfonamides: interplay of hard and soft hydrogen bonds, I···O interactions and aromatic \p···\p stacking interactions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 94 _journal_page_last 108 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.567 _cell_angle_beta 93.081 _cell_angle_gamma 101.423 _cell_length_a 5.4333 _cell_length_b 10.9336 _cell_length_c 12.5713 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file na0127Vsup6.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title jsh5 _shelx_refln_list_code 4 _shelx_F_calc_maximum 141.68 _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' loop_ _refln_index_h 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191.61 8.91 o -4 3 0 4772.50 5025.76 175.43 o -3 3 0 799.73 776.80 19.45 o -1 3 0 28.92 20.46 1.07 o 0 3 0 6706.93 7033.05 338.46 o 1 3 0 427.51 371.63 20.82 o 2 3 0 500.04 459.08 19.87 o 3 3 0 1002.84 974.64 71.17 o 4 3 0 67.00 58.50 4.11 o 5 3 0 386.29 419.22 21.67 o 6 3 0 32.56 25.36 11.33 o -7 4 0 155.20 156.50 18.89 o -6 4 0 69.54 66.88 21.98 o -5 4 0 187.64 188.60 9.62 o -4 4 0 1.10 -2.31 2.44 o -3 4 0 2440.66 2450.19 72.97 o -2 4 0 35.67 29.75 2.28 o -1 4 0 8706.67 8307.46 209.56 o 0 4 0 38.10 31.32 3.45 o 1 4 0 3209.71 2855.20 124.25 o 2 4 0 13.13 14.23 2.75 o 3 4 0 200.86 199.71 10.46 o 4 4 0 490.10 492.97 18.24 o 5 4 0 58.72 56.83 6.47 o 6 4 0 433.91 417.72 30.49 o -6 5 0 91.84 89.49 10.49 o -5 5 0 785.53 821.63 34.68 o -4 5 0 495.67 493.04 35.02 o -2 5 0 1436.96 1496.33 40.33 o -1 5 0 669.14 684.66 17.31 o 0 5 0 4617.02 4833.31 193.25 o 1 5 0 5.20 5.32 0.94 o 2 5 0 2344.32 2336.36 98.08 o 3 5 0 28.78 24.98 3.03 o 4 5 0 166.80 174.32 12.91 o 5 5 0 2.18 1.24 6.83 o -6 6 0 808.22 766.12 96.25 o -5 6 0 146.66 137.50 9.45 o -4 6 0 2572.52 2705.43 78.70 o -3 6 0 315.58 315.93 9.29 o -2 6 0 2009.07 2140.54 83.15 o -1 6 0 2159.37 2345.94 63.90 o 0 6 0 484.48 535.19 22.02 o 2 6 0 92.29 93.43 4.13 o 3 6 0 427.73 446.88 14.25 o 4 6 0 8.48 4.37 3.65 o 5 6 0 37.87 50.21 13.05 o -6 7 0 122.84 110.31 48.41 o -5 7 0 1082.46 1126.01 93.35 o -4 7 0 867.01 903.15 28.33 o -3 7 0 4120.86 4411.14 141.47 o -2 7 0 235.24 262.14 8.66 o -1 7 0 2174.40 2165.01 371.52 o 0 7 0 2051.20 2171.87 80.15 o 2 7 0 3937.56 4004.60 188.12 o 3 7 0 301.56 279.65 11.37 o 4 7 0 797.46 807.99 44.51 o 5 7 0 53.03 30.01 10.97 o -6 8 0 137.21 134.43 15.76 o -5 8 0 12.12 5.64 10.93 o -4 8 0 445.77 478.74 19.73 o -3 8 0 970.74 1028.09 24.85 o -2 8 0 3149.71 3236.39 146.62 o -1 8 0 138.45 121.45 8.35 o 0 8 0 1835.68 1993.63 80.01 o 1 8 0 24.69 27.12 8.53 o 3 8 0 342.69 294.85 14.78 o 4 8 0 147.70 127.90 13.96 o -6 9 0 148.06 137.51 13.63 o -5 9 0 239.94 217.43 18.15 o -4 9 0 25.52 21.79 3.89 o -3 9 0 156.02 172.43 12.19 o -2 9 0 553.43 544.71 37.11 o -1 9 0 899.04 947.26 30.37 o 0 9 0 78.60 72.35 8.85 o 1 9 0 819.30 1047.47 62.05 o -5 10 0 242.39 195.03 40.78 o -4 10 0 81.55 77.16 7.66 o -3 10 0 213.08 192.81 10.04 o -2 10 0 186.39 168.49 9.82 o -1 10 0 385.27 371.83 24.98 o 0 10 0 809.79 841.82 51.75 o 1 10 0 19.27 10.04 8.85 o 2 10 0 1071.86 1407.99 92.15 o -5 11 0 235.07 190.78 20.97 o -4 11 0 214.37 207.71 16.43 o -3 11 0 63.10 70.83 5.91 o -2 11 0 473.29 320.73 105.48 o -1 11 0 22.65 16.68 8.76 o 0 11 0 15.61 10.30 9.18 o 1 11 0 360.99 386.11 26.19 o 2 11 0 87.60 71.02 18.48 o 3 11 0 376.87 507.74 49.65 o -4 12 0 70.40 69.88 14.45 o -3 12 0 495.92 461.82 40.31 o -2 12 0 65.25 51.57 6.06 o -1 12 0 356.27 370.41 31.71 o 0 12 0 1.56 13.21 12.09 o 1 12 0 70.49 92.01 18.20 o 2 12 0 62.35 43.15 19.57 o -4 13 0 228.11 231.68 19.99 o -3 13 0 35.60 30.78 9.32 o 0 13 0 219.31 263.99 25.75 o 1 13 0 11.34 12.35 17.66 o -1 -13 1 178.52 181.25 24.02 o 0 -13 1 16.84 29.31 14.24 o 3 -13 1 3.01 4.15 6.71 o 4 -13 1 183.75 196.84 20.78 o -2 -12 1 9.53 2.75 17.10 o -1 -12 1 107.85 114.33 19.48 o 0 -12 1 754.96 799.95 72.09 o 2 -12 1 121.88 120.37 10.39 o 3 -12 1 267.97 210.07 14.52 o 4 -12 1 0.76 10.67 12.26 o -3 -11 1 114.78 117.41 24.09 o -2 -11 1 0.56 -4.29 14.73 o -1 -11 1 41.75 42.87 12.16 o 0 -11 1 318.26 360.27 28.01 o 1 -11 1 1055.88 1212.29 78.43 o 2 -11 1 91.47 58.85 21.54 o 3 -11 1 570.05 547.37 31.98 o 4 -11 1 189.32 169.98 15.61 o 5 -11 1 3.23 17.68 10.57 o -2 -10 1 317.48 383.94 32.34 o -1 -10 1 254.16 244.28 20.20 o 0 -10 1 324.03 378.03 26.68 o 1 -10 1 359.14 414.56 27.24 o 2 -10 1 758.47 786.41 33.07 o 3 -10 1 254.40 239.28 9.85 o 4 -10 1 637.69 625.95 26.74 o 5 -10 1 9.65 4.40 9.93 o -2 -9 1 42.92 56.88 11.98 o -1 -9 1 1343.69 1641.49 88.01 o 0 -9 1 506.55 539.40 28.87 o 1 -9 1 1443.39 1647.12 81.24 o 2 -9 1 1.47 2.83 2.40 o 3 -9 1 1163.46 1244.49 43.00 o 4 -9 1 571.56 547.32 17.85 o 5 -9 1 598.67 552.83 41.69 o 6 -9 1 66.53 61.15 17.72 o -4 -8 1 83.27 73.68 13.96 o -3 -8 1 11.40 10.21 2.98 o -1 -8 1 624.63 736.15 35.18 o 0 -8 1 1567.98 1735.92 77.92 o 1 -8 1 550.84 583.39 43.06 o 2 -8 1 1006.22 1014.40 25.60 o 3 -8 1 323.77 353.53 9.89 o 4 -8 1 1042.69 1159.16 103.83 o 5 -8 1 47.57 32.96 8.01 o 6 -8 1 434.62 448.80 62.36 o -5 -7 1 57.03 43.64 15.22 o -4 -7 1 190.02 163.87 10.31 o -3 -7 1 97.80 99.83 6.38 o -2 -7 1 9.51 11.24 1.18 o -1 -7 1 330.79 379.21 19.99 o 0 -7 1 2193.30 2312.84 101.33 o 1 -7 1 1334.24 1361.26 80.96 o 2 -7 1 2135.66 2148.05 76.24 o 3 -7 1 333.25 334.08 20.85 o 4 -7 1 143.63 134.67 7.23 o 5 -7 1 206.89 217.56 12.20 o 6 -7 1 24.88 13.17 20.77 o -5 -6 1 344.10 364.53 34.69 o -4 -6 1 213.53 198.09 9.11 o -3 -6 1 1193.23 1183.01 65.92 o -2 -6 1 215.94 195.39 9.48 o 0 -6 1 5.19 9.58 4.66 o 1 -6 1 2701.75 2900.96 61.35 o 2 -6 1 1381.47 1370.99 61.71 o 3 -6 1 3341.48 3267.43 237.10 o 4 -6 1 529.33 555.13 17.26 o 5 -6 1 243.87 232.17 14.85 o 6 -6 1 103.66 103.46 18.80 o -5 -5 1 100.03 102.25 10.30 o -4 -5 1 1119.65 1187.18 41.95 o -3 -5 1 120.37 111.14 6.87 o -2 -5 1 916.50 827.37 36.60 o -1 -5 1 2.78 0.91 0.50 o 0 -5 1 3376.27 3467.42 143.34 o 1 -5 1 14.34 10.99 1.05 o 2 -5 1 4343.79 4378.92 165.08 o 3 -5 1 1873.33 1860.41 49.72 o 4 -5 1 2226.09 2347.30 86.52 o 5 -5 1 469.57 472.97 24.94 o 6 -5 1 223.66 216.35 31.53 o -6 -4 1 30.19 26.82 11.17 o -5 -4 1 40.89 37.65 6.09 o -4 -4 1 912.67 994.02 44.90 o -3 -4 1 4491.56 4732.41 159.59 o -2 -4 1 3831.41 3872.09 99.03 o -1 -4 1 2636.29 1812.88 1121.98 o 0 -4 1 598.02 544.50 34.81 o 1 -4 1 1165.28 1062.15 35.00 o 2 -4 1 8.81 5.59 1.39 o 3 -4 1 2138.87 2094.16 62.65 o 4 -4 1 806.81 803.75 44.41 o 5 -4 1 1191.50 1192.52 47.83 o 6 -4 1 184.44 180.91 33.56 o -6 -3 1 61.42 62.98 17.15 o -5 -3 1 659.15 651.23 34.19 o -4 -3 1 157.65 137.42 7.26 o -3 -3 1 1379.41 1426.99 52.03 o -2 -3 1 2740.58 2607.65 84.99 o -1 -3 1 9976.60 9292.56 266.29 o 0 -3 1 1757.45 1586.13 48.82 o 2 -3 1 471.61 360.82 9.44 o 3 -3 1 69.88 99.32 4.18 o 4 -3 1 186.25 171.25 21.95 o 5 -3 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0 1 167.70 -0.25 0.25 o 1 0 1 582.30 550.35 18.72 o 2 0 1 4230.34 4021.88 143.07 o 3 0 1 3175.70 3438.70 84.34 o 4 0 1 1713.26 1694.37 47.41 o 5 0 1 407.39 424.17 16.99 o 6 0 1 282.35 260.05 17.27 o -6 1 1 454.74 439.62 42.49 o -5 1 1 5.37 4.22 5.02 o -4 1 1 965.99 1040.13 26.19 o -3 1 1 1477.50 1479.22 47.49 o -2 1 1 2303.19 2323.62 65.47 o -1 1 1 10245.03 9487.48 253.53 o 0 1 1 1846.17 1304.47 213.92 o 1 1 1 6972.32 6457.13 240.54 o 2 1 1 1553.13 1551.76 48.34 o 3 1 1 2040.21 2046.97 53.57 o 4 1 1 477.55 500.52 19.45 o 5 1 1 887.49 908.53 41.72 o 6 1 1 293.67 270.29 18.65 o -7 2 1 157.19 164.10 18.55 o -6 2 1 15.47 11.84 9.52 o -5 2 1 1054.39 1113.16 43.73 o -4 2 1 2.48 -1.33 2.45 o -3 2 1 2465.43 2431.53 90.17 o -2 2 1 3919.91 3688.73 96.74 o -1 2 1 232.82 243.32 9.75 o 0 2 1 2656.30 2540.01 59.20 o 1 2 1 289.59 226.86 7.15 o 2 2 1 8680.97 8373.54 364.58 o 3 2 1 270.31 253.32 8.57 o 4 2 1 1267.38 1282.32 65.08 o 5 2 1 82.36 75.78 7.35 o 6 2 1 213.03 211.37 17.25 o -7 3 1 26.83 4.26 14.73 o -5 3 1 90.55 103.76 9.13 o -4 3 1 1948.96 1981.14 65.95 o -3 3 1 11.72 9.32 1.98 o -2 3 1 5922.67 5794.15 159.73 o -1 3 1 14912.38 14455.60 391.69 o 0 3 1 699.24 271.11 267.37 o 1 3 1 4852.86 4774.89 133.67 o 2 3 1 1162.07 1029.70 34.22 o 3 3 1 1864.09 1961.83 66.91 o 4 3 1 547.71 522.46 25.15 o 5 3 1 336.22 330.70 17.36 o 6 3 1 7.13 15.18 16.30 o -7 4 1 30.85 26.40 16.02 o -6 4 1 50.45 45.59 9.47 o -5 4 1 1496.76 1602.37 51.55 o -4 4 1 531.94 548.71 15.54 o -3 4 1 5182.21 5266.55 143.30 o -2 4 1 1671.81 1657.48 41.67 o -1 4 1 5034.94 4967.37 113.41 o 0 4 1 124.68 136.68 7.79 o 1 4 1 1738.09 1577.39 173.89 o 2 4 1 1998.68 2021.84 64.69 o 3 4 1 863.13 888.59 30.11 o 4 4 1 122.39 117.71 8.87 o 5 4 1 238.37 218.30 15.28 o 6 4 1 13.50 14.00 16.29 o -6 5 1 63.41 58.53 10.17 o -5 5 1 5.29 -8.53 8.53 o -4 5 1 1157.23 1189.40 33.98 o -3 5 1 154.95 152.86 5.30 o -2 5 1 6209.15 6146.73 220.91 o -1 5 1 154.00 153.54 3.72 o 0 5 1 3385.60 3449.84 107.70 o 1 5 1 49.14 43.96 2.30 o 2 5 1 1146.29 1084.03 50.56 o 3 5 1 1001.21 1036.53 59.38 o 4 5 1 634.10 641.88 23.56 o 5 5 1 420.03 429.00 28.14 o -6 6 1 350.36 309.47 37.79 o -5 6 1 116.04 102.94 8.76 o -4 6 1 53.43 52.27 4.12 o -3 6 1 2004.58 2075.21 63.43 o -2 6 1 372.19 372.30 29.30 o -1 6 1 5104.11 5262.06 134.99 o 0 6 1 1274.64 1371.87 100.93 o 2 6 1 634.99 653.62 39.91 o 3 6 1 826.52 865.11 40.43 o 4 6 1 20.33 20.40 4.72 o 5 6 1 69.77 52.59 12.35 o -6 7 1 7.32 -9.56 22.99 o -5 7 1 1027.99 1127.43 62.75 o -4 7 1 35.18 31.67 8.46 o -3 7 1 1101.57 1174.04 42.37 o -2 7 1 1240.28 1301.47 38.84 o -1 7 1 576.47 560.64 15.13 o 0 7 1 2377.05 2530.75 99.17 o 2 7 1 390.70 393.50 11.93 o 3 7 1 345.88 335.83 12.86 o 4 7 1 248.60 225.62 14.09 o 5 7 1 21.16 9.67 11.30 o -6 8 1 273.44 259.95 21.45 o -5 8 1 0.64 2.50 5.72 o -4 8 1 1588.85 1805.78 82.87 o -3 8 1 38.01 29.93 3.20 o -2 8 1 2361.70 2518.59 90.96 o -1 8 1 331.97 209.03 115.55 o 0 8 1 471.63 519.06 23.67 o 1 8 1 2016.31 2484.70 120.18 o 3 8 1 355.94 313.99 23.53 o 4 8 1 322.83 243.60 19.23 o -5 9 1 336.87 297.62 28.77 o -4 9 1 8.26 9.70 4.36 o -3 9 1 1406.64 1581.06 56.45 o -2 9 1 26.71 26.46 2.89 o -1 9 1 2154.15 2163.80 135.35 o 0 9 1 10.13 14.75 5.29 o 1 9 1 3.06 3.05 7.32 o 3 9 1 158.18 122.21 8.92 o -5 10 1 189.99 178.70 17.06 o -4 10 1 642.23 617.57 25.44 o -3 10 1 237.46 239.61 29.14 o -2 10 1 815.26 835.91 50.46 o -1 10 1 5.90 4.88 1.94 o 0 10 1 1307.36 1475.82 91.13 o 1 10 1 101.30 84.04 12.05 o 2 10 1 2.25 12.91 12.91 o -5 11 1 0.27 -10.95 15.94 o -4 11 1 307.89 277.67 31.39 o -3 11 1 356.98 319.19 30.64 o -2 11 1 506.07 368.64 40.63 o -1 11 1 567.15 637.66 42.10 o 0 11 1 245.79 218.93 19.67 o 1 11 1 396.35 475.00 33.74 o 2 11 1 91.76 63.33 19.76 o 3 11 1 5.25 9.65 21.32 o -4 12 1 0.62 15.77 11.18 o -3 12 1 187.26 175.34 12.90 o -2 12 1 14.84 13.52 4.00 o -1 12 1 137.30 113.66 15.40 o 0 12 1 279.46 254.32 23.21 o 1 12 1 13.14 22.79 13.61 o 2 12 1 124.12 141.18 24.68 o -3 13 1 3.08 8.13 8.78 o -1 13 1 1.31 -12.65 12.65 o 0 13 1 51.40 40.96 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