#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103229.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_2103229_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 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 113.272 _cell_angle_gamma 90.000 _cell_length_a 18.1057 _cell_length_b 11.3671 _cell_length_c 11.1174 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file na0127IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title 145b _shelx_refln_list_code 4 _shelx_F_calc_maximum 258.18 _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 6 0 0 11266.87 11530.19 348.41 o 8 0 0 18426.17 19118.66 543.83 o 10 0 0 11419.58 11613.62 511.62 o 12 0 0 18270.29 18257.66 758.02 o 14 0 0 24832.25 25304.23 1134.50 o 16 0 0 2869.58 2965.61 181.31 o 18 0 0 1896.20 1811.57 154.96 o 20 0 0 4844.08 5365.17 434.80 o 3 1 0 28690.73 25964.19 622.69 o 5 1 0 65198.49 60230.07 1334.97 o 7 1 0 38649.40 36004.08 748.30 o 9 1 0 15240.87 14999.23 363.48 o 11 1 0 3358.12 3249.51 72.00 o 13 1 0 6351.14 6439.16 176.00 o 15 1 0 1624.37 1659.85 74.30 o 17 1 0 11203.17 11253.44 556.52 o 19 1 0 2214.50 2217.89 150.01 o 21 1 0 4994.05 5006.68 350.59 o 0 2 0 19543.77 19444.31 674.44 o 2 2 0 29176.58 27005.80 631.25 o 4 2 0 8259.08 7307.92 164.49 o 6 2 0 6673.68 6178.25 139.00 o 8 2 0 26483.30 26900.75 556.82 o 10 2 0 34555.91 33982.18 733.91 o 12 2 0 21712.95 22409.19 498.75 o 14 2 0 12880.99 13828.06 368.99 o 16 2 0 4034.35 3967.66 129.88 o 18 2 0 6646.63 6815.36 339.39 o 20 2 0 539.42 542.99 61.27 o 1 3 0 16310.18 16014.94 356.57 o 3 3 0 30193.26 29110.24 694.25 o 5 3 0 15866.01 15194.79 375.41 o 7 3 0 5991.74 5832.82 125.34 o 9 3 0 1811.33 1574.42 37.96 o 11 3 0 1816.78 1821.32 47.89 o 13 3 0 5967.84 6098.01 142.48 o 15 3 0 4712.40 4964.01 169.75 o 17 3 0 2321.80 2178.87 127.93 o 19 3 0 651.12 546.35 53.06 o 21 3 0 1914.25 1891.28 110.83 o 0 4 0 20827.54 21457.29 664.84 o 2 4 0 616.19 704.73 20.58 o 4 4 0 32064.64 31889.60 659.79 o 6 4 0 1743.79 1432.21 39.34 o 8 4 0 11762.97 11011.59 256.57 o 10 4 0 14878.70 15325.78 397.06 o 12 4 0 10.83 12.61 11.17 o 14 4 0 46.89 84.60 17.52 o 16 4 0 2782.76 2785.04 107.12 o 18 4 0 4281.76 4466.94 222.18 o 20 4 0 2406.74 2417.85 175.82 o 1 5 0 5963.29 5576.06 147.33 o 3 5 0 9950.74 10118.00 222.61 o 5 5 0 1345.29 1227.38 37.25 o 7 5 0 1056.34 1188.87 55.15 o 9 5 0 435.26 428.89 30.69 o 11 5 0 8826.27 8823.05 207.17 o 13 5 0 10159.16 10255.79 270.91 o 15 5 0 2635.58 2511.18 114.22 o 17 5 0 186.67 202.98 43.49 o 19 5 0 770.32 602.36 66.35 o 0 6 0 2151.92 2623.67 86.51 o 2 6 0 2047.52 2218.00 51.28 o 4 6 0 1782.96 2013.73 49.25 o 6 6 0 14039.75 14631.31 297.71 o 8 6 0 5829.60 5656.15 184.27 o 10 6 0 1940.70 1762.30 51.81 o 12 6 0 1819.98 1666.80 56.26 o 14 6 0 58.22 70.00 20.06 o 16 6 0 3.72 8.94 27.81 o 18 6 0 2703.89 2546.10 172.41 o 1 7 0 2165.51 2202.61 52.38 o 3 7 0 0.21 30.63 8.80 o 5 7 0 1593.86 1813.51 45.61 o 7 7 0 35.83 52.33 13.29 o 9 7 0 3323.19 3392.47 96.60 o 11 7 0 8.11 50.89 16.31 o 13 7 0 5983.33 5811.52 195.59 o 15 7 0 750.68 801.28 65.56 o 17 7 0 31.45 54.32 42.54 o 19 7 0 167.38 153.14 54.68 o 0 8 0 5.28 18.85 28.00 o 2 8 0 5103.90 5460.08 112.43 o 4 8 0 4.47 22.14 11.34 o 6 8 0 781.03 766.69 30.88 o 8 8 0 1634.07 1706.21 55.12 o 10 8 0 82.18 77.28 17.85 o 12 8 0 30.33 28.44 19.36 o 14 8 0 325.93 262.33 41.38 o 16 8 0 49.62 84.30 51.79 o 18 8 0 365.58 372.03 94.00 o 1 9 0 5363.48 5634.22 126.65 o 3 9 0 2682.71 2779.48 66.19 o 5 9 0 25.51 48.23 19.89 o 7 9 0 2550.11 2639.98 77.53 o 9 9 0 1149.58 1147.26 48.36 o 11 9 0 4267.11 4232.28 150.55 o 13 9 0 2535.33 2760.38 159.22 o 15 9 0 2353.42 2330.73 164.02 o 17 9 0 977.28 720.43 126.38 o 0 10 0 2042.61 1862.87 79.79 o 2 10 0 1243.30 1308.65 46.31 o 4 10 0 4677.08 5019.61 150.24 o 6 10 0 9868.82 10099.83 273.80 o 8 10 0 6412.04 6394.27 221.78 o 10 10 0 1859.22 1896.55 143.56 o 12 10 0 1209.51 1211.90 74.54 o 14 10 0 120.72 67.42 37.53 o 1 11 0 27655.64 27951.14 654.18 o 3 11 0 1542.36 1422.16 107.01 o 5 11 0 3148.53 2895.97 106.89 o 7 11 0 1454.70 1378.94 73.17 o 9 11 0 2486.15 2594.06 197.83 o 11 11 0 5286.69 5556.75 474.78 o 13 11 0 6538.73 6884.79 342.25 o 0 12 0 552.93 552.64 59.14 o 2 12 0 5755.39 5538.61 191.68 o 4 12 0 9018.83 9307.20 385.71 o 6 12 0 13430.95 13609.68 636.77 o 8 12 0 5376.39 5743.10 348.16 o 10 12 0 1922.40 1933.04 125.40 o 12 12 0 530.55 430.67 92.51 o 1 13 0 7487.92 7462.33 328.84 o 3 13 0 7720.70 8150.45 562.92 o 5 13 0 1391.07 1303.33 98.45 o 7 13 0 1714.06 1594.12 108.69 o 9 13 0 4362.10 3936.97 242.87 o 0 14 0 5089.46 4464.84 469.00 o 2 14 0 3614.02 3367.26 203.55 o 4 14 0 6502.51 6199.72 430.97 o 6 14 0 6155.71 5917.54 399.46 o -21 1 1 559.02 487.44 57.72 o -19 1 1 220.78 225.43 37.14 o -17 1 1 1160.21 1142.74 50.06 o -15 1 1 2949.34 3030.29 103.06 o -13 1 1 1209.89 1236.84 37.44 o -11 1 1 207.85 169.95 13.43 o -9 1 1 1134.00 1248.00 47.76 o -7 1 1 2011.72 2077.73 48.51 o -5 1 1 63280.48 58627.60 1824.86 o -3 1 1 198.75 204.71 6.17 o 1 1 1 3290.49 3019.49 70.48 o 3 1 1 14142.42 13202.92 293.21 o 5 1 1 413.21 440.96 15.22 o 7 1 1 97.78 134.66 15.58 o 9 1 1 13.82 24.88 9.29 o 11 1 1 1148.55 1133.87 36.43 o 13 1 1 5345.66 6048.00 181.53 o 15 1 1 7.86 -6.32 14.59 o 17 1 1 747.41 757.54 62.54 o 19 1 1 58.51 90.63 38.84 o -20 2 1 595.06 474.14 54.72 o -18 2 1 4585.31 4667.57 224.42 o -16 2 1 195.99 215.28 20.87 o -14 2 1 21.94 49.12 13.47 o -12 2 1 190.29 191.59 13.59 o -10 2 1 6310.35 6346.17 141.27 o -8 2 1 11186.08 10419.60 224.30 o -6 2 1 14135.02 12522.67 289.44 o -4 2 1 51677.70 50980.50 1662.94 o -2 2 1 199.17 184.48 6.46 o 0 2 1 7440.17 7144.08 173.27 o 2 2 1 25.85 55.09 8.80 o 4 2 1 16377.65 15246.24 351.09 o 6 2 1 4405.50 3717.68 81.40 o 8 2 1 13664.51 13528.63 284.85 o 10 2 1 5113.27 4989.46 139.18 o 12 2 1 24.48 24.50 12.28 o 14 2 1 399.53 378.73 28.65 o 16 2 1 2720.81 2590.25 139.18 o 18 2 1 998.70 938.34 82.51 o 20 2 1 1251.68 1016.07 107.11 o -21 3 1 78.93 87.19 35.20 o -19 3 1 235.52 130.40 47.58 o -17 3 1 9.23 9.75 14.86 o -15 3 1 3871.77 3879.27 142.78 o -13 3 1 13049.26 12948.40 318.61 o -11 3 1 4791.53 4454.75 102.79 o -9 3 1 23410.04 24068.90 486.21 o -7 3 1 611.75 624.92 19.63 o -5 3 1 12034.93 11914.95 400.83 o -3 3 1 400.53 396.48 12.26 o -1 3 1 59880.57 59334.18 1891.99 o 1 3 1 22382.52 19997.31 453.89 o 3 3 1 5482.14 4951.32 111.07 o 5 3 1 2765.64 2550.47 63.06 o 7 3 1 358.96 384.33 16.28 o 9 3 1 1805.00 1574.24 44.49 o 11 3 1 11692.40 11801.67 248.58 o 13 3 1 9902.04 9988.78 269.80 o 15 3 1 2964.05 2988.56 99.59 o 17 3 1 804.33 742.78 111.43 o 19 3 1 104.88 76.90 61.70 o -20 4 1 3734.01 3714.25 240.57 o -18 4 1 7089.12 6972.61 301.19 o -16 4 1 5509.68 5669.56 191.28 o -14 4 1 1687.96 1753.33 56.67 o -12 4 1 895.75 912.99 32.28 o -10 4 1 3890.61 3721.02 82.53 o -8 4 1 9728.22 9195.52 226.98 o -6 4 1 24355.65 23745.44 536.64 o -4 4 1 27685.73 26897.51 876.02 o -2 4 1 11214.17 11786.80 299.86 o 0 4 1 17033.89 17712.11 395.43 o 2 4 1 5404.84 5403.40 122.35 o 4 4 1 36037.95 34759.51 725.46 o 6 4 1 22940.46 21208.94 450.56 o 8 4 1 22001.89 21903.46 610.97 o 10 4 1 1316.70 1182.92 38.97 o 12 4 1 2006.44 2027.91 65.86 o 14 4 1 645.99 646.08 35.73 o 16 4 1 3157.20 3154.83 177.06 o 18 4 1 4755.89 4754.77 299.80 o 20 4 1 5027.33 4693.47 416.30 o -19 5 1 3611.50 3406.58 233.38 o -17 5 1 2604.57 2766.36 134.56 o -15 5 1 5086.48 5089.63 173.01 o -13 5 1 13032.97 13517.59 361.02 o -11 5 1 16196.86 16126.29 405.47 o -9 5 1 7149.66 7242.79 214.30 o -7 5 1 21752.75 22612.95 457.32 o -5 5 1 19174.86 20322.60 450.05 o -3 5 1 22866.53 23768.74 498.83 o -1 5 1 38686.44 40595.57 854.76 o 1 5 1 60983.41 62276.60 1248.23 o 3 5 1 23922.25 24261.81 533.28 o 5 5 1 6104.28 5669.92 120.23 o 7 5 1 15962.59 15919.23 323.30 o 9 5 1 10606.29 10423.21 241.39 o 11 5 1 7426.17 7433.69 222.30 o 13 5 1 11894.89 12261.60 365.02 o 15 5 1 6209.35 6047.37 245.46 o 17 5 1 3090.24 3314.44 163.43 o 19 5 1 2082.54 1928.95 126.40 o -20 6 1 1398.12 1448.47 189.98 o -18 6 1 2799.01 2701.34 249.29 o -16 6 1 1213.87 1159.61 86.03 o -14 6 1 9111.92 9606.84 304.51 o -12 6 1 13389.97 13385.25 365.96 o -10 6 1 8099.16 8470.62 347.82 o -8 6 1 10152.28 10076.00 221.68 o -6 6 1 17768.57 17351.37 355.45 o -4 6 1 8487.69 8534.98 193.13 o -2 6 1 9421.51 9071.20 199.84 o 0 6 1 5486.60 5110.03 115.55 o 2 6 1 17797.77 17368.28 376.50 o 4 6 1 2904.46 2646.86 59.15 o 6 6 1 18520.03 18519.73 502.71 o 8 6 1 15321.23 15252.78 389.07 o 10 6 1 10970.95 10930.91 345.77 o 12 6 1 11392.61 11518.13 379.52 o 14 6 1 10404.44 10208.96 386.35 o 16 6 1 4194.08 4116.79 211.22 o 18 6 1 1429.55 1403.20 184.03 o -19 7 1 7459.81 7756.62 394.56 o -17 7 1 9269.99 9523.18 558.13 o -15 7 1 7115.94 7143.22 244.10 o -13 7 1 1578.48 1699.08 65.44 o -11 7 1 7109.27 7227.51 164.92 o -9 7 1 13963.71 14319.40 327.84 o -7 7 1 19918.25 20586.24 445.01 o -5 7 1 22566.54 23030.75 524.48 o -3 7 1 11989.46 12131.78 244.96 o -1 7 1 15914.26 17025.54 341.48 o 1 7 1 7900.44 8380.54 173.54 o 3 7 1 27656.11 28881.89 563.78 o 5 7 1 23550.96 24114.75 477.24 o 7 7 1 25353.40 25649.75 621.03 o 9 7 1 19834.02 20725.51 524.32 o 11 7 1 7352.17 7793.24 196.67 o 13 7 1 5067.66 4756.23 206.27 o 15 7 1 3386.49 3249.44 172.88 o 17 7 1 6109.12 6117.03 405.81 o -18 8 1 12.82 -24.28 54.35 o -16 8 1 1923.53 2018.33 131.97 o -14 8 1 10684.22 10551.63 589.98 o -12 8 1 7861.34 8470.87 276.42 o -10 8 1 7404.13 7779.89 228.63 o -8 8 1 3293.40 3544.99 96.71 o -6 8 1 590.62 622.88 34.79 o -4 8 1 12286.43 12594.72 328.72 o -2 8 1 26472.66 27020.41 537.00 o 0 8 1 39781.20 40319.36 823.63 o 2 8 1 17889.66 17682.31 338.42 o 4 8 1 11282.35 11228.27 245.55 o 6 8 1 3281.05 3187.84 78.62 o 8 8 1 30.31 21.50 18.60 o 10 8 1 3004.65 3039.68 107.82 o 12 8 1 7138.12 7400.63 348.28 o 14 8 1 4432.05 4868.02 279.33 o 16 8 1 3206.50 3107.51 171.90 o -17 9 1 3235.77 3155.30 328.91 o -15 9 1 1657.45 1763.28 134.06 o -13 9 1 132.30 168.61 55.42 o -11 9 1 5301.98 5154.44 177.27 o -9 9 1 16131.31 16528.69 510.68 o -7 9 1 20373.09 21154.29 602.56 o -5 9 1 29019.11 29983.79 734.55 o -3 9 1 13489.72 13920.10 311.72 o -1 9 1 1982.45 2066.17 55.30 o 1 9 1 2837.92 2885.25 71.79 o 3 9 1 10982.39 11312.02 274.56 o 5 9 1 12829.45 13262.41 316.45 o 7 9 1 15428.39 16502.75 475.74 o 9 9 1 16722.99 16643.68 515.18 o 11 9 1 4863.24 4918.17 229.41 o 13 9 1 198.63 149.06 41.02 o 15 9 1 1861.57 1931.72 116.11 o -16 10 1 2556.76 2629.14 250.28 o -14 10 1 6665.31 6973.29 449.31 o -12 10 1 7602.27 8052.71 598.43 o -10 10 1 3654.80 3536.86 236.53 o -8 10 1 2956.85 3081.02 103.51 o -6 10 1 925.06 957.94 41.70 o -4 10 1 1223.02 1257.23 48.82 o -2 10 1 15339.06 16354.35 400.48 o 0 10 1 5043.25 5308.77 144.38 o 2 10 1 7746.82 8031.66 198.15 o 4 10 1 6467.04 6821.31 292.12 o 6 10 1 3059.89 3104.56 101.01 o 8 10 1 3898.80 4095.23 171.26 o 10 10 1 3358.39 3518.33 197.50 o 12 10 1 12938.26 13415.52 722.92 o 14 10 1 5449.61 5440.07 388.91 o -13 11 1 2011.74 1948.03 188.00 o -11 11 1 790.69 790.63 70.23 o -9 11 1 4498.45 4969.67 241.01 o -7 11 1 2865.75 2922.21 115.74 o -5 11 1 6184.72 6239.76 216.27 o -3 11 1 1473.02 1469.06 57.37 o -1 11 1 12220.08 12450.88 357.68 o 1 11 1 4505.19 4551.31 139.92 o 3 11 1 8499.63 8528.58 261.03 o 5 11 1 4516.47 4680.16 187.41 o 7 11 1 4572.16 4546.02 305.48 o 9 11 1 3715.89 3850.65 200.27 o 11 11 1 951.20 881.53 72.48 o 13 11 1 2915.84 2952.51 168.57 o -12 12 1 1030.76 855.90 114.32 o -10 12 1 1758.81 1550.59 118.87 o -8 12 1 1399.47 1206.47 81.24 o -6 12 1 4213.18 4106.32 236.34 o -4 12 1 10834.14 10607.84 429.39 o -2 12 1 43.26 51.58 20.00 o 0 12 1 2676.64 2659.35 108.44 o 2 12 1 1094.92 1062.35 55.02 o 4 12 1 2392.42 2499.11 123.12 o 6 12 1 2990.93 2893.66 154.97 o 8 12 1 4667.38 4574.27 351.46 o 10 12 1 1154.55 1145.87 100.26 o -9 13 1 1479.92 1238.66 150.50 o -7 13 1 159.10 178.37 42.98 o -5 13 1 153.17 184.57 35.55 o -3 13 1 29.11 100.55 42.81 o -1 13 1 7706.72 7059.57 317.69 o 1 13 1 1840.35 1942.95 175.52 o 3 13 1 661.87 568.00 61.26 o 5 13 1 10.15 -18.09 30.69 o 7 13 1 16.10 12.13 35.51 o 9 13 1 323.53 244.09 54.67 o -6 14 1 1235.85 1241.47 156.44 o -4 14 1 815.02 891.90 105.56 o -2 14 1 45.86 111.61 44.64 o 0 14 1 1814.46 1580.27 119.56 o 2 14 1 46.73 55.24 35.21 o 4 14 1 339.08 313.30 51.83 o 6 14 1 824.22 685.14 83.17 o -22 0 2 1251.96 1000.12 124.06 o -20 0 2 190.74 196.59 48.73 o -18 0 2 4332.55 4485.65 201.21 o -16 0 2 9544.19 10496.22 512.78 o -14 0 2 28064.25 28043.48 1050.25 o -12 0 2 24072.15 23999.96 745.11 o -10 0 2 61373.13 61857.84 1798.75 o -8 0 2 20093.75 20351.63 646.40 o -6 0 2 23327.55 22713.78 734.56 o 4 0 2 48903.26 48941.21 1610.57 o 6 0 2 516.40 432.41 22.75 o 8 0 2 5458.06 5177.66 185.19 o 10 0 2 6101.85 5853.11 169.83 o 12 0 2 34624.66 36012.34 1981.23 o 14 0 2 4677.18 4739.25 380.21 o 16 0 2 14206.96 14955.15 974.34 o 18 0 2 1541.49 1305.73 158.26 o -21 1 2 1995.16 1907.45 143.46 o -19 1 2 10862.04 11334.56 432.27 o -17 1 2 3049.72 3157.74 113.73 o -15 1 2 1626.54 1759.26 56.37 o -13 1 2 5235.68 5530.49 123.66 o -11 1 2 5566.25 5327.91 124.72 o -9 1 2 7134.54 6618.81 144.07 o -7 1 2 13936.43 12247.21 255.02 o -3 1 2 9061.86 9022.09 291.36 o -1 1 2 9465.14 9060.02 210.26 o 1 1 2 1740.75 1656.34 41.20 o 3 1 2 6930.91 6333.60 147.51 o 5 1 2 19365.55 17482.13 386.12 o 7 1 2 61367.70 61971.17 1249.06 o 9 1 2 18273.51 18110.88 380.55 o 11 1 2 2507.68 2514.12 82.04 o 13 1 2 977.54 1006.79 39.11 o 15 1 2 7395.65 7480.82 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