#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/32/2103227.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_2103227_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.779 _cell_angle_gamma 90.000 _cell_length_a 5.0825 _cell_length_b 13.0448 _cell_length_c 20.5648 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file na0127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title jsh3 _shelx_refln_list_code 4 _shelx_F_calc_maximum 247.06 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -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 2 0 0 17813.59 16878.58 327.76 o 4 0 0 88.62 87.05 8.80 o 6 0 0 61.37 67.34 30.42 o 1 1 0 20284.62 19292.78 395.70 o 2 1 0 6751.97 6780.45 127.82 o 3 1 0 5071.98 5461.61 105.44 o 4 1 0 6896.23 7215.03 235.67 o 5 1 0 888.23 918.05 31.86 o 6 1 0 540.92 498.11 24.82 o 0 2 0 4350.01 4198.53 91.31 o 1 2 0 18469.09 16468.75 357.94 o 2 2 0 324.36 398.26 9.42 o 3 2 0 9036.87 9112.60 168.54 o 4 2 0 51.47 60.57 5.21 o 5 2 0 852.28 860.07 23.93 o 6 2 0 377.81 353.19 82.22 o 1 3 0 1101.01 1055.24 18.94 o 2 3 0 62.12 76.74 4.34 o 3 3 0 1597.52 1552.34 25.11 o 4 3 0 34.08 34.58 4.55 o 5 3 0 3266.32 3461.27 142.91 o 6 3 0 644.00 606.93 38.93 o 0 4 0 14817.68 14487.34 287.58 o 1 4 0 4637.90 4286.20 71.21 o 2 4 0 13898.39 13391.74 413.80 o 3 4 0 556.65 535.39 11.79 o 4 4 0 2176.40 2128.53 109.34 o 5 4 0 4.09 8.40 6.64 o 6 4 0 139.35 153.23 28.68 o 1 5 0 346.91 415.15 9.54 o 2 5 0 4904.75 5178.27 117.38 o 3 5 0 275.55 282.69 9.86 o 4 5 0 543.00 564.52 20.97 o 5 5 0 62.11 54.54 11.36 o 6 5 0 1508.43 1536.50 102.76 o 0 6 0 5618.60 5632.89 168.71 o 1 6 0 4550.55 4575.25 69.34 o 2 6 0 603.89 494.66 17.75 o 3 6 0 3040.69 3104.25 90.95 o 4 6 0 142.43 113.21 20.23 o 5 6 0 419.48 411.79 34.44 o 6 6 0 347.92 321.08 42.94 o 1 7 0 1264.02 1343.06 22.42 o 2 7 0 94.59 93.86 6.67 o 3 7 0 2298.29 2034.60 112.32 o 4 7 0 608.18 563.55 23.95 o 5 7 0 444.68 438.10 25.21 o 0 8 0 14530.89 14983.32 270.28 o 1 8 0 5928.87 6102.16 86.96 o 2 8 0 3700.97 3823.13 105.61 o 3 8 0 3911.32 4072.87 202.66 o 4 8 0 60.48 55.81 11.98 o 5 8 0 237.57 196.94 18.47 o 1 9 0 5.90 1.85 3.90 o 2 9 0 5012.90 5160.34 223.92 o 3 9 0 373.76 311.54 13.96 o 4 9 0 5010.71 4121.04 762.17 o 5 9 0 34.77 101.83 58.74 o 0 10 0 25826.42 26512.45 1131.60 o 1 10 0 4478.43 4472.93 136.85 o 2 10 0 6453.77 6520.48 269.92 o 3 10 0 563.03 482.35 20.09 o 4 10 0 15.14 26.56 14.22 o 5 10 0 16.37 9.41 30.42 o 1 11 0 2403.15 2559.81 86.51 o 2 11 0 1171.37 1160.26 50.93 o 3 11 0 2715.57 2916.96 150.30 o 4 11 0 476.17 504.54 69.71 o 5 11 0 1134.00 1085.38 107.60 o 0 12 0 1589.16 1615.22 63.24 o 1 12 0 6609.56 6726.95 170.36 o 2 12 0 190.85 183.58 13.22 o 3 12 0 1814.47 1992.52 106.50 o 4 12 0 396.09 400.49 74.90 o 1 13 0 47.78 54.05 8.55 o 2 13 0 8.49 6.15 34.57 o 3 13 0 889.61 934.90 118.98 o 4 13 0 403.87 345.68 66.79 o 0 14 0 3315.88 3306.85 208.77 o 1 14 0 3.45 6.48 9.18 o 2 14 0 1533.55 1633.55 94.69 o 3 14 0 102.83 122.70 30.56 o 1 15 0 23.93 9.37 15.47 o 2 15 0 135.93 167.08 27.53 o 3 15 0 11.47 43.98 48.98 o 0 16 0 46.41 29.28 33.14 o 1 16 0 1512.77 1399.75 104.12 o -5 0 1 2822.40 3106.69 149.43 o -3 0 1 19696.72 21298.01 450.74 o -1 0 1 144.16 158.78 6.14 o 1 0 1 2787.89 2785.20 120.10 o 3 0 1 2818.41 2958.34 107.43 o 5 0 1 645.40 643.76 27.55 o -6 1 1 16.92 16.12 12.09 o -5 1 1 161.36 165.73 10.41 o -4 1 1 254.76 231.85 9.48 o -3 1 1 4579.24 4609.31 73.15 o -2 1 1 2135.92 2024.47 46.64 o -1 1 1 39433.41 36140.30 1045.29 o 1 1 1 7074.60 6984.02 134.48 o 2 1 1 8972.03 9187.02 218.59 o 3 1 1 710.61 696.84 13.45 o 4 1 1 969.12 973.87 35.74 o 5 1 1 2.95 3.32 5.52 o 6 1 1 33.41 39.92 11.83 o -6 2 1 984.97 1065.43 113.91 o -5 2 1 694.24 726.87 24.36 o -4 2 1 2313.28 2330.72 64.05 o -3 2 1 3037.99 3374.58 61.53 o -2 2 1 5428.46 5258.25 77.64 o -1 2 1 2335.80 2155.74 38.29 o 0 2 1 20.60 51.72 1.79 o 1 2 1 1260.68 1120.11 93.10 o 2 2 1 561.28 523.65 36.27 o 3 2 1 86.85 60.32 4.04 o 4 2 1 2032.31 2087.53 62.00 o 5 2 1 370.49 358.22 13.77 o 6 2 1 279.07 307.00 26.29 o -6 3 1 1.64 10.01 13.85 o -5 3 1 4.47 -6.04 6.87 o -4 3 1 671.68 639.13 15.35 o -3 3 1 102.35 94.54 4.78 o -2 3 1 6478.53 6130.28 100.08 o -1 3 1 2296.13 2475.37 49.13 o 0 3 1 9900.54 9113.57 215.50 o 1 3 1 7023.10 6699.50 111.21 o 2 3 1 19618.22 19327.17 362.78 o 3 3 1 2761.37 2550.59 43.76 o 4 3 1 904.49 790.50 85.25 o 5 3 1 207.38 172.35 10.52 o 6 3 1 304.53 279.72 21.51 o -6 4 1 70.09 88.99 16.07 o -5 4 1 517.95 500.39 23.56 o -4 4 1 1986.07 2229.55 55.52 o -3 4 1 6768.17 6738.27 119.80 o -2 4 1 3326.83 3212.33 160.91 o -1 4 1 11896.60 11294.58 179.28 o 0 4 1 82.51 64.88 2.78 o 1 4 1 644.83 575.59 11.84 o 2 4 1 771.70 793.13 40.25 o 3 4 1 770.32 715.58 55.12 o 4 4 1 332.36 311.96 15.11 o 5 4 1 2330.54 2351.44 109.27 o 6 4 1 230.12 236.43 31.53 o -6 5 1 9.66 15.46 25.26 o -5 5 1 1014.61 1032.44 50.31 o -4 5 1 4.66 5.56 5.67 o -3 5 1 335.72 326.09 15.90 o -2 5 1 512.52 552.29 20.09 o -1 5 1 30709.97 30508.72 474.53 o 0 5 1 1459.76 1615.77 24.37 o 1 5 1 16530.87 15507.07 238.06 o 2 5 1 20.94 44.38 4.93 o 3 5 1 13677.61 12996.52 1416.12 o 4 5 1 1952.36 2003.64 50.01 o 5 5 1 3022.83 3159.88 200.38 o 6 5 1 21.75 35.37 29.16 o -6 6 1 60.56 12.15 35.04 o -5 6 1 3.12 6.15 14.34 o -4 6 1 2168.91 2322.51 55.44 o -3 6 1 2288.31 2309.86 49.34 o -2 6 1 6780.91 7224.64 155.49 o -1 6 1 4225.31 4134.67 62.00 o 0 6 1 2663.08 2663.08 46.08 o 1 6 1 185.67 143.72 5.16 o 2 6 1 190.87 322.42 21.67 o 3 6 1 610.41 599.77 19.35 o 4 6 1 483.95 519.58 32.62 o 5 6 1 856.17 909.50 57.71 o 6 6 1 366.76 352.61 38.97 o -6 7 1 87.74 92.96 46.51 o -5 7 1 42.07 39.99 20.96 o -4 7 1 76.21 96.56 13.03 o -3 7 1 472.52 421.04 25.07 o -2 7 1 3372.03 3543.97 90.51 o -1 7 1 2148.43 2264.97 35.76 o 0 7 1 13637.47 13629.42 191.94 o 1 7 1 0.14 12.87 4.61 o 2 7 1 6974.44 6534.08 149.25 o 3 7 1 92.47 86.40 7.11 o 4 7 1 3568.74 3521.08 104.84 o 5 7 1 40.77 55.01 23.19 o -5 8 1 1906.73 1954.92 90.14 o -4 8 1 609.55 617.59 25.15 o -3 8 1 2138.95 1994.61 97.60 o -2 8 1 1326.61 1327.18 31.05 o -1 8 1 148.03 150.75 6.33 o 0 8 1 4020.03 4315.15 62.87 o 1 8 1 1064.54 1007.39 34.55 o 2 8 1 607.70 557.43 16.97 o 3 8 1 176.64 130.82 8.52 o 4 8 1 1701.27 1795.99 59.99 o 5 8 1 2.59 -10.33 19.37 o -5 9 1 479.68 425.64 35.08 o -4 9 1 365.50 321.29 20.15 o -3 9 1 1591.81 1707.27 41.26 o -2 9 1 94.42 98.42 10.30 o -1 9 1 16071.20 16244.64 305.21 o 0 9 1 600.27 556.85 19.02 o 1 9 1 9937.88 9949.09 181.76 o 2 9 1 558.05 553.29 32.03 o 3 9 1 1971.25 1957.32 66.19 o 4 9 1 300.38 278.73 19.85 o 5 9 1 64.19 67.13 27.41 o -5 10 1 996.61 1066.99 82.40 o -4 10 1 42.03 49.60 16.25 o -3 10 1 2968.72 3032.26 92.13 o -2 10 1 2010.79 1866.42 70.88 o -1 10 1 480.43 472.84 14.73 o 0 10 1 44.52 80.93 9.46 o 1 10 1 1299.52 1224.18 24.93 o 2 10 1 26.00 36.62 8.46 o 3 10 1 463.30 447.02 18.58 o 4 10 1 44.76 62.73 17.15 o 5 10 1 288.69 262.85 64.76 o -5 11 1 84.17 46.96 49.36 o -4 11 1 656.56 599.47 71.80 o -3 11 1 934.31 870.13 43.20 o -2 11 1 3463.02 3255.91 84.92 o -1 11 1 3076.04 3196.44 110.73 o 0 11 1 3333.96 3377.43 70.50 o 1 11 1 306.12 321.34 17.45 o 2 11 1 2367.03 2508.71 87.39 o 3 11 1 44.04 50.70 20.31 o 4 11 1 327.12 332.75 52.22 o -4 12 1 1776.44 1890.48 153.67 o -3 12 1 31.15 32.27 20.50 o -2 12 1 2529.51 2603.65 125.29 o -1 12 1 2.42 8.55 6.76 o 0 12 1 1035.00 977.79 34.89 o 1 12 1 582.23 546.67 27.15 o 2 12 1 71.22 77.02 9.67 o 3 12 1 12.58 27.35 16.96 o 4 12 1 380.78 427.67 51.07 o -4 13 1 89.88 185.99 51.46 o -3 13 1 139.52 131.49 23.80 o -2 13 1 349.45 369.78 23.36 o -1 13 1 2632.92 2634.10 109.50 o 0 13 1 3253.15 3078.34 202.20 o 1 13 1 3495.72 3539.71 118.00 o 2 13 1 1560.66 1544.51 61.01 o 3 13 1 1899.30 2133.77 274.64 o 4 13 1 16.41 21.03 30.62 o -3 14 1 1931.88 2261.76 209.24 o -2 14 1 4.00 22.60 22.22 o -1 14 1 2232.49 2088.72 173.04 o 0 14 1 90.89 92.78 12.01 o 1 14 1 345.56 298.24 24.75 o 2 14 1 5.57 28.79 15.97 o 3 14 1 360.34 298.69 40.49 o -2 15 1 577.12 545.65 44.76 o -1 15 1 598.16 503.71 34.22 o 0 15 1 778.81 656.64 37.24 o 1 15 1 1306.19 1244.16 94.64 o 2 15 1 1088.36 1130.31 113.11 o 3 15 1 1187.12 1138.84 134.06 o -1 16 1 232.34 170.80 27.84 o 0 16 1 729.44 628.74 44.62 o 1 16 1 11.12 28.10 19.13 o -6 0 2 87.47 43.72 21.23 o -4 0 2 267.06 254.05 13.13 o -2 0 2 10834.19 11511.04 239.29 o 2 0 2 19252.47 19032.56 634.64 o 4 0 2 8066.32 8211.19 392.64 o 6 0 2 1347.45 1261.37 78.22 o -6 1 2 748.83 781.25 72.32 o -5 1 2 1100.78 1140.62 33.27 o -4 1 2 2696.35 3054.67 87.95 o -3 1 2 3266.22 3353.07 55.17 o -2 1 2 6201.64 6330.12 90.36 o -1 1 2 12694.27 11935.02 208.47 o 1 1 2 4039.04 4183.25 88.30 o 2 1 2 1645.39 1602.01 50.51 o 3 1 2 19.08 31.63 4.94 o 4 1 2 587.29 629.49 18.36 o 5 1 2 1.86 10.77 6.15 o 6 1 2 975.04 960.03 59.73 o -6 2 2 117.12 97.54 20.14 o -5 2 2 338.42 372.91 20.85 o -4 2 2 0.06 -3.13 4.11 o -3 2 2 705.07 745.69 18.39 o -2 2 2 407.00 415.28 10.81 o -1 2 2 8050.32 7723.37 134.39 o 0 2 2 4310.96 4405.41 138.94 o 1 2 2 15062.49 15474.05 363.20 o 2 2 2 984.68 1040.37 23.90 o 3 2 2 8849.22 9063.76 272.68 o 4 2 2 1543.77 1581.40 61.74 o 5 2 2 2916.77 3053.81 81.80 o 6 2 2 0.28 4.01 9.83 o -6 3 2 0.78 6.40 17.19 o -5 3 2 252.59 265.66 13.16 o -4 3 2 6018.46 6203.45 131.66 o -3 3 2 7544.97 7566.36 142.55 o -2 3 2 4707.82 4693.43 71.92 o -1 3 2 30415.95 27956.57 485.11 o 0 3 2 2000.08 1997.66 77.79 o 1 3 2 6740.60 6368.57 341.15 o 2 3 2 3.19 10.95 4.15 o 3 3 2 178.76 177.50 14.94 o 4 3 2 1873.81 1955.05 78.63 o 5 3 2 1363.21 1467.78 69.78 o 6 3 2 70.88 90.53 23.72 o -6 4 2 993.86 972.21 67.94 o -5 4 2 76.19 80.68 14.31 o -4 4 2 1477.61 1578.93 49.26 o -3 4 2 0.13 -4.41 4.41 o -2 4 2 3999.03 4008.74 113.62 o -1 4 2 1749.35 1682.97 41.76 o 0 4 2 46604.05 41925.26 998.62 o 1 4 2 2439.70 2487.32 42.08 o 2 4 2 27528.07 26785.16 962.45 o 3 4 2 1368.89 1413.69 49.69 o 4 4 2 3981.31 4427.54 181.43 o 5 4 2 557.57 556.40 37.45 o 6 4 2 11.97 30.11 21.60 o -6 5 2 139.24 93.80 19.36 o -5 5 2 142.43 137.12 9.73 o -4 5 2 14054.92 15465.94 443.83 o -3 5 2 1697.39 1775.86 33.31 o -2 5 2 15684.74 14925.45 245.29 o -1 5 2 236.43 256.94 12.53 o 0 5 2 4371.42 4044.32 99.15 o 1 5 2 2590.77 2884.18 68.96 o 2 5 2 420.05 401.83 34.02 o 3 5 2 8.39 12.38 2.81 o 4 5 2 2371.40 2458.90 69.50 o 5 5 2 208.32 187.77 18.64 o 6 5 2 1091.55 1093.43 78.46 o -6 6 2 708.75 649.91 79.59 o -5 6 2 484.87 457.63 27.94 o -4 6 2 255.57 228.15 11.80 o -3 6 2 444.89 403.21 18.56 o -2 6 2 581.32 613.95 18.55 o -1 6 2 2744.30 2648.07 40.66 o 0 6 2 11949.53 11868.84 171.44 o 1 6 2 9804.62 9360.87 195.86 o 2 6 2 6846.55 7009.21 152.00 o 3 6 2 4668.10 4757.98 93.51 o 4 6 2 798.09 875.02 26.15 o 5 6 2 1757.59 1898.44 91.71 o 6 6 2 66.50 20.91 40.49 o -6 7 2 164.14 143.28 45.18 o -5 7 2 1211.75 1178.27 68.15 o -4 7 2 231.87 243.05 13.23 o -3 7 2 7004.01 6486.68 277.00 o -2 7 2 873.33 873.64 19.97 o -1 7 2 11358.42 11508.24 157.82 o 0 7 2 50.76 64.24 4.48 o 1 7 2 4730.76 4830.02 97.82 o 2 7 2 0.29 1.90 6.99 o 3 7 2 1342.25 1383.15 81.94 o 4 7 2 746.89 713.62 39.03 o 5 7 2 947.49 987.78 100.57 o -5 8 2 703.42 727.66 41.94 o -4 8 2 4.44 17.97 10.39 o -3 8 2 1.72 0.33 6.83 o -2 8 2 1123.90 1073.74 56.36 o -1 8 2 4533.57 4263.03 109.10 o 0 8 2 1726.81 1676.00 28.88 o 1 8 2 10797.57 10725.35 228.70 o 2 8 2 6397.35 6555.38 236.88 o 3 8 2 2558.63 2193.26 321.79 o 4 8 2 1141.00 1235.68 46.86 o 5 8 2 616.03 712.52 74.84 o -5 9 2 264.09 246.73 24.87 o -4 9 2 3962.47 3939.42 131.39 o -3 9 2 409.12 378.53 16.27 o -2 9 2 2629.92 2745.31 76.32 o -1 9 2 437.32 454.48 16.20 o 0 9 2 4431.95 4631.97 89.20 o 1 9 2 7.03 6.42 5.31 o 2 9 2 878.16 808.76 33.79 o 3 9 2 175.08 176.49 15.84 o 4 9 2 99.62 86.61 7.38 o 5 9 2 50.38 56.73 28.29 o -5 10 2 0.03 -14.34 14.34 o -4 10 2 28.51 49.19 16.19 o -3 10 2 1054.53 917.91 33.71 o -2 10 2 1811.19 1903.68 108.66 o -1 10 2 6.78 4.16 13.52 o 0 10 2 550.27 516.47 17.29 o 1 10 2 188.70 207.76 8.68 o 2 10 2 3757.20 3728.21 208.53 o 3 10 2 1481.51 1453.53 54.39 o 4 10 2 2214.36 2331.37 147.74 o 5 10 2 962.68 868.88 90.78 o -4 11 2 222.96 202.46 45.12 o -3 11 2 2788.34 2688.29 86.77 o -2 11 2 4.97 10.93 12.76 o -1 11 2 1636.56 1626.71 51.36 o 0 11 2 238.77 258.42 19.46 o 1 11 2 1737.65 1723.92 47.53 o 2 11 2 276.25 250.27 13.37 o 3 11 2 230.05 162.05 13.87 o 4 11 2 24.97 18.94 36.50 o -4 12 2 1.75 -10.65 39.80 o -3 12 2 446.58 452.09 38.02 o -2 12 2 625.63 541.85 25.94 o -1 12 2 864.77 843.77 32.74 o 0 12 2 2663.15 2864.36 56.49 o 1 12 2 3888.72 3733.96 182.37 o 2 12 2 403.75 378.33 23.98 o 3 12 2 2560.13 2773.74 104.44 o 4 12 2 8.62 8.55 25.61 o -4 13 2 1926.49 1979.90 194.23 o -3 13 2 608.90 611.38 57.03 o -2 13 2 4541.60 4936.12 286.59 o -1 13 2 1080.30 998.58 35.95 o 0 13 2 2033.69 1931.38 109.70 o 1 13 2 934.90 890.78 50.92 o 2 13 2 3.61 10.80 11.23 o 3 13 2 95.40 66.03 42.33 o 4 13 2 274.62 295.90 45.32 o -3 14 2 1.62 5.20 40.43 o -2 14 2 672.43 739.81 58.71 o -1 14 2 242.24 228.43 24.05 o 0 14 2 4079.52 3981.10 194.40 o 1 14 2 26.34 31.77 9.54 o 2 14 2 6049.91 6400.40 339.59 o 3 14 2 300.33 377.36 98.22 o -2 15 2 1588.60 1583.02 131.93 o -1 15 2 1631.40 1651.46 122.92 o 0 15 2 559.99 443.57 24.52 o 1 15 2 425.46 371.77 31.96 o 2 15 2 150.48 140.57 28.53 o -1 16 2 1499.10 1375.55 122.49 o 0 16 2 0.44 11.93 19.69 o 1 16 2 2431.35 2227.35 207.72 o 2 16 2 126.78 204.30 60.33 o -5 0 3 1983.39 2174.28 142.14 o -3 0 3 3651.24 3417.31 73.77 o -1 0 3 33712.80 31676.02 1088.70 o 3 0 3 101.92 91.61 5.70 o 5 0 3 2358.97 2900.61 276.57 o -6 1 3 415.98 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