#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219259.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_2219259_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Babitha, K. S.' 'Fuess, Hartmut' _publ_section_title ; N-(2,6-Dimethylphenyl)benzenesulfonamide ; _journal_coeditor_code BT2760 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1691 _journal_volume 64 _journal_year 2008 _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 91.681 _cell_angle_gamma 90.000 _cell_length_a 5.2133 _cell_length_b 17.9710 _cell_length_c 14.0400 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file bt2760Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S8 P21/N' _shelx_refln_list_code 4 _shelx_F_calc_maximum 139.08 _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 2.65 2.59 0.34 o 4 0 0 138.00 151.88 3.62 o 6 0 0 12.28 12.94 0.71 o 1 1 0 14677.97 14994.44 74.62 o 2 1 0 65.72 82.95 1.65 o 3 1 0 535.13 540.86 5.41 o 4 1 0 216.98 196.75 3.99 o 5 1 0 16.32 17.98 0.91 o 6 1 0 13.13 14.19 0.68 o 0 2 0 6.47 4.38 0.20 o 1 2 0 346.39 369.71 2.62 o 2 2 0 13.21 8.42 0.43 o 3 2 0 294.54 300.24 4.05 o 4 2 0 49.65 49.12 1.57 o 5 2 0 131.09 132.46 3.59 o 6 2 0 13.44 12.49 0.68 o 1 3 0 2852.79 2791.13 26.24 o 2 3 0 175.59 173.77 2.45 o 3 3 0 332.10 372.67 4.60 o 4 3 0 412.68 375.93 5.63 o 5 3 0 30.48 31.69 1.17 o 6 3 0 97.95 99.45 2.45 o 0 4 0 136.54 178.05 1.77 o 1 4 0 7963.20 8471.00 55.71 o 2 4 0 339.45 254.11 3.06 o 3 4 0 3.43 3.90 0.57 o 4 4 0 53.86 55.98 1.71 o 5 4 0 13.88 13.43 0.91 o 6 4 0 2.75 1.99 0.46 o 1 5 0 978.57 1280.63 6.85 o 2 5 0 179.57 181.74 2.71 o 3 5 0 49.42 56.63 1.79 o 4 5 0 334.65 367.16 5.65 o 5 5 0 41.34 43.76 1.37 o 6 5 0 42.18 43.34 1.28 o 0 6 0 123.77 178.72 2.17 o 1 6 0 646.10 660.97 4.78 o 2 6 0 1818.69 2265.86 11.98 o 3 6 0 177.78 156.37 3.22 o 4 6 0 9.51 9.10 0.82 o 5 6 0 84.78 89.64 2.59 o 1 7 0 316.87 302.63 3.32 o 2 7 0 119.20 124.69 2.54 o 3 7 0 773.72 728.92 7.32 o 4 7 0 364.74 327.14 5.60 o 5 7 0 2.40 3.53 0.68 o 0 8 0 499.68 668.01 5.22 o 1 8 0 495.74 452.22 4.39 o 2 8 0 49.57 59.42 1.65 o 3 8 0 44.76 45.36 1.31 o 4 8 0 130.75 135.31 3.73 o 5 8 0 85.72 100.04 2.85 o 1 9 0 271.36 299.65 3.80 o 2 9 0 182.85 173.46 3.28 o 3 9 0 33.76 26.15 1.02 o 4 9 0 632.89 625.46 7.70 o 5 9 0 3.81 4.49 0.65 o 0 10 0 334.63 287.08 3.77 o 1 10 0 229.57 266.62 3.82 o 2 10 0 13.56 12.00 0.74 o 3 10 0 618.09 599.37 7.27 o 4 10 0 2.19 1.76 0.77 o 5 10 0 70.98 60.94 1.94 o 1 11 0 4.98 8.25 0.63 o 2 11 0 39.43 35.48 1.00 o 3 11 0 9.08 8.90 0.82 o 4 11 0 0.58 2.45 0.74 o 5 11 0 4.18 3.92 0.60 o 0 12 0 567.99 566.54 6.19 o 1 12 0 75.71 91.32 2.68 o 2 12 0 222.43 209.02 4.13 o 3 12 0 86.65 97.87 2.79 o 4 12 0 0.23 1.93 0.71 o 5 12 0 284.18 270.65 3.83 o 1 13 0 124.07 124.18 3.13 o 2 13 0 9.26 6.91 0.80 o 3 13 0 4.97 5.55 0.85 o 4 13 0 258.62 243.77 4.54 o 0 14 0 89.05 102.89 2.96 o 1 14 0 45.34 41.80 1.34 o 2 14 0 868.17 833.01 8.93 o 3 14 0 60.59 63.18 1.91 o 4 14 0 8.27 9.67 0.71 o 1 15 0 958.07 1045.07 10.09 o 2 15 0 432.41 455.75 6.57 o 3 15 0 174.99 165.02 3.85 o 4 15 0 10.35 10.58 0.65 o 0 16 0 448.25 499.10 6.89 o 1 16 0 323.90 354.41 5.82 o 2 16 0 180.19 166.56 3.99 o 3 16 0 41.98 46.64 1.42 o 4 16 0 0.15 0.74 0.48 o 1 17 0 16.27 14.82 0.94 o 2 17 0 55.46 54.87 1.62 o 3 17 0 96.31 91.09 2.62 o 0 18 0 1.22 3.07 0.65 o 1 18 0 55.69 60.07 1.74 o 2 18 0 230.40 224.37 4.16 o 3 18 0 0.87 2.02 0.54 o 1 19 0 46.83 46.87 1.37 o 2 19 0 69.10 64.30 1.94 o 0 20 0 1.29 1.02 0.60 o 1 20 0 0.06 0.57 0.94 o 2 20 0 18.62 13.31 0.65 o 1 21 0 163.58 151.12 2.82 o -5 0 1 14.27 12.80 0.91 o -3 0 1 116.95 110.15 2.48 o -1 0 1 281.07 286.50 1.54 o 1 0 1 1483.13 1282.16 4.15 o 3 0 1 498.45 584.33 5.67 o 5 0 1 27.88 23.19 1.08 o -6 1 1 9.82 9.47 0.60 o -5 1 1 56.58 56.63 1.68 o -4 1 1 28.98 23.21 0.97 o -3 1 1 1010.00 1077.14 8.07 o -2 1 1 31.53 53.64 1.37 o -1 1 1 3504.14 3670.58 28.37 o 0 1 1 221.87 190.46 6.36 o 1 1 1 6131.31 5438.49 37.10 o 2 1 1 27.03 33.35 0.94 o 3 1 1 248.04 248.66 3.65 o 4 1 1 10.23 14.51 0.82 o 5 1 1 61.82 74.36 2.33 o 6 1 1 79.15 73.99 2.14 o -6 2 1 1.52 1.45 0.48 o -5 2 1 23.72 21.25 1.00 o -4 2 1 35.65 30.19 1.05 o -3 2 1 2063.84 2253.91 12.89 o -2 2 1 4228.87 4543.44 43.94 o -1 2 1 1202.99 1350.59 6.25 o 0 2 1 4967.99 5071.41 642.08 o 1 2 1 0.07 1.82 0.28 o 2 2 1 295.35 284.33 3.06 o 3 2 1 92.97 114.70 2.53 o 4 2 1 120.36 119.16 3.25 o 5 2 1 16.75 17.01 1.00 o 6 2 1 49.32 50.51 1.51 o -6 3 1 1.44 1.88 0.46 o -5 3 1 69.44 61.19 1.82 o -4 3 1 597.66 651.43 7.50 o -3 3 1 375.90 402.29 4.77 o -2 3 1 2199.05 2122.17 10.60 o -1 3 1 368.03 486.78 3.33 o 0 3 1 1107.26 1235.33 153.08 o 1 3 1 757.40 778.48 4.47 o 2 3 1 98.89 64.07 1.57 o 3 3 1 603.19 673.96 6.34 o 4 3 1 387.41 365.56 5.51 o 5 3 1 167.67 167.14 3.96 o 6 3 1 33.74 38.33 1.22 o -6 4 1 5.86 4.01 0.54 o -5 4 1 71.88 78.84 2.36 o -4 4 1 153.84 156.95 3.73 o -3 4 1 416.99 369.12 4.69 o -2 4 1 683.69 734.19 5.52 o -1 4 1 15121.50 18712.05 97.68 o 0 4 1 5922.26 6629.15 724.85 o 1 4 1 3626.65 3541.66 32.88 o 2 4 1 318.64 298.64 3.35 o 3 4 1 31.30 64.27 1.76 o 4 4 1 94.73 105.62 3.13 o 5 4 1 423.97 427.25 6.20 o 6 4 1 40.07 33.55 1.00 o -6 5 1 54.20 55.90 1.48 o -5 5 1 0.13 0.23 1.19 o -4 5 1 99.99 106.28 2.79 o -3 5 1 249.24 248.32 3.99 o -2 5 1 10.30 20.57 0.65 o -1 5 1 1154.09 1356.15 7.17 o 0 5 1 1.81 6.52 0.25 o 1 5 1 3663.90 3270.48 13.79 o 2 5 1 43.71 60.51 1.65 o 3 5 1 999.62 986.46 8.18 o 4 5 1 477.49 454.91 6.35 o 5 5 1 57.24 61.18 1.82 o 6 5 1 0.92 0.09 0.77 o -5 6 1 37.71 40.89 1.25 o -4 6 1 3.54 2.36 0.82 o -3 6 1 120.77 132.67 3.05 o -2 6 1 880.66 1098.38 7.52 o -1 6 1 2281.02 2674.55 12.19 o 0 6 1 217.24 248.67 2.66 o 1 6 1 508.96 464.89 3.93 o 2 6 1 2405.41 2275.14 12.13 o 3 6 1 127.94 102.03 2.65 o 4 6 1 224.32 228.80 4.68 o 5 6 1 15.36 18.52 0.94 o -5 7 1 23.17 22.36 0.97 o -4 7 1 619.19 566.22 7.27 o -3 7 1 29.11 40.48 1.34 o -2 7 1 704.05 729.92 6.20 o -1 7 1 2345.06 2823.96 13.18 o 0 7 1 93.47 154.71 8.66 o 1 7 1 508.50 410.29 3.93 o 2 7 1 109.80 137.95 2.65 o 3 7 1 8.06 11.26 0.71 o 4 7 1 97.62 112.97 3.42 o 5 7 1 0.26 0.23 1.11 o -5 8 1 169.96 157.64 3.56 o -4 8 1 0.22 7.85 0.85 o -3 8 1 1009.57 1035.93 9.21 o -2 8 1 81.02 79.80 2.22 o -1 8 1 95.43 101.62 2.11 o 0 8 1 903.22 955.38 17.98 o 1 8 1 503.79 511.57 4.73 o 2 8 1 305.93 318.06 4.23 o 3 8 1 0.18 1.59 0.68 o 4 8 1 281.38 289.87 5.25 o 5 8 1 21.70 18.58 0.91 o -5 9 1 24.58 25.23 0.94 o -4 9 1 277.86 253.14 4.94 o -3 9 1 129.03 138.22 3.45 o -2 9 1 52.69 60.19 1.82 o -1 9 1 201.53 210.87 3.19 o 0 9 1 122.54 114.13 1.59 o 1 9 1 373.38 370.04 4.26 o 2 9 1 3.30 3.70 0.48 o 3 9 1 1203.07 1163.71 10.15 o 4 9 1 15.73 12.57 1.02 o 5 9 1 12.10 15.22 0.80 o -5 10 1 107.18 111.94 2.88 o -4 10 1 1.62 1.42 0.85 o -3 10 1 186.78 187.07 4.13 o -2 10 1 51.10 43.60 1.28 o -1 10 1 116.52 108.50 2.48 o 0 10 1 6.29 27.81 0.73 o 1 10 1 420.25 450.39 5.03 o 2 10 1 88.13 71.03 2.02 o 3 10 1 523.61 566.67 7.07 o 4 10 1 176.01 165.95 3.96 o 5 10 1 60.89 73.32 2.02 o -5 11 1 5.95 7.37 0.60 o -4 11 1 483.55 469.36 6.52 o -3 11 1 198.51 217.50 4.50 o -2 11 1 406.50 470.76 5.92 o -1 11 1 495.18 488.36 5.58 o 0 11 1 533.74 630.43 18.67 o 1 11 1 17.21 25.43 0.85 o 2 11 1 372.62 349.26 5.11 o 3 11 1 196.38 174.09 4.02 o 4 11 1 153.08 155.77 3.76 o 5 11 1 0.23 -1.00 1.00 o -5 12 1 22.31 26.06 0.83 o -4 12 1 3.46 4.12 0.77 o -3 12 1 85.21 75.98 2.28 o -2 12 1 3.65 8.42 0.82 o -1 12 1 759.51 911.62 8.29 o 0 12 1 281.15 372.08 5.52 o 1 12 1 357.00 407.78 5.43 o 2 12 1 41.63 41.06 1.25 o 3 12 1 4.47 4.07 0.77 o 4 12 1 3.32 5.09 0.68 o 5 12 1 9.56 11.32 0.65 o -4 13 1 74.19 71.13 2.22 o -3 13 1 29.35 25.38 1.11 o -2 13 1 20.86 24.44 1.02 o -1 13 1 142.82 143.52 3.45 o 0 13 1 2.36 1.98 0.41 o 1 13 1 406.71 476.09 6.11 o 2 13 1 58.09 47.92 1.45 o 3 13 1 315.88 299.22 5.39 o 4 13 1 71.29 66.80 1.91 o -4 14 1 26.59 32.43 1.02 o -3 14 1 209.98 222.31 4.59 o -2 14 1 52.83 57.31 1.68 o -1 14 1 74.30 106.28 2.73 o 0 14 1 258.51 298.13 9.74 o 1 14 1 100.74 123.60 3.39 o 2 14 1 204.16 196.02 4.36 o 3 14 1 66.40 70.95 2.08 o 4 14 1 42.49 36.31 1.08 o -4 15 1 16.12 18.15 0.80 o -3 15 1 23.01 21.05 1.02 o -2 15 1 0.70 2.47 0.85 o -1 15 1 2.00 1.17 1.42 o 0 15 1 11.49 12.04 0.85 o 1 15 1 28.30 26.06 1.08 o 2 15 1 14.73 11.98 0.94 o 3 15 1 1.31 1.08 1.25 o 4 15 1 30.04 28.79 0.91 o -4 16 1 2.16 4.04 0.51 o -3 16 1 6.72 6.29 0.71 o -2 16 1 0.30 2.90 0.74 o -1 16 1 16.72 20.11 1.02 o 0 16 1 219.09 235.80 3.41 o 1 16 1 3.97 4.78 0.85 o 2 16 1 226.25 225.43 4.65 o 3 16 1 49.58 44.51 1.39 o 4 16 1 135.95 128.86 2.62 o -3 17 1 12.41 10.81 0.80 o -2 17 1 97.28 95.43 2.62 o -1 17 1 168.62 178.39 4.13 o 0 17 1 0.15 0.36 0.66 o 1 17 1 145.89 154.90 3.87 o 2 17 1 57.51 56.38 1.76 o 3 17 1 38.01 43.62 1.37 o -3 18 1 117.92 126.05 2.73 o -2 18 1 3.84 7.68 0.74 o -1 18 1 42.72 41.66 1.25 o 0 18 1 99.76 111.44 2.33 o 1 18 1 28.95 33.88 1.17 o 2 18 1 137.39 130.32 3.25 o 3 18 1 99.76 97.60 2.42 o -2 19 1 46.51 51.22 1.57 o -1 19 1 138.07 131.69 3.28 o 0 19 1 2.24 1.65 0.46 o 1 19 1 114.31 123.45 3.19 o 2 19 1 0.10 0.34 1.05 o -2 20 1 22.44 20.40 0.74 o -1 20 1 44.68 47.81 1.45 o 0 20 1 361.32 337.43 4.09 o 1 20 1 2.95 2.70 0.60 o 2 20 1 66.30 65.99 1.71 o -1 21 1 9.07 9.70 0.63 o 0 21 1 28.48 29.97 0.75 o 1 21 1 35.25 32.41 1.08 o -6 0 2 4.27 4.78 0.48 o -4 0 2 129.81 112.85 3.13 o -2 0 2 1189.25 1320.42 7.53 o 0 0 2 19342.78 18731.37 602.24 o 2 0 2 774.56 770.43 5.42 o 4 0 2 1610.03 1571.79 12.16 o 6 0 2 154.70 139.57 2.85 o -6 1 2 6.26 6.20 0.54 o -5 1 2 42.94 44.02 1.34 o -4 1 2 448.76 453.81 6.17 o -3 1 2 82.14 124.53 2.68 o -2 1 2 1782.10 1894.59 9.63 o -1 1 2 284.02 259.84 2.24 o 0 1 2 57.84 61.12 6.49 o 1 1 2 9592.95 8622.40 53.48 o 2 1 2 1670.94 1666.77 8.90 o 3 1 2 103.11 94.21 2.36 o 4 1 2 219.20 206.33 4.19 o 5 1 2 42.49 43.36 1.31 o 6 1 2 15.77 19.12 0.74 o -6 2 2 10.16 9.61 0.63 o -5 2 2 11.82 16.24 0.91 o -4 2 2 232.20 241.18 4.56 o -3 2 2 1418.35 1340.15 9.39 o -2 2 2 40.78 30.08 0.94 o -1 2 2 3206.86 3369.46 29.60 o 0 2 2 2070.60 1848.25 45.84 o 1 2 2 7105.58 6047.58 43.42 o 2 2 2 548.36 552.97 4.57 o 3 2 2 188.77 209.78 3.39 o 4 2 2 125.94 145.68 3.62 o 5 2 2 159.67 157.46 3.87 o 6 2 2 13.33 9.87 0.63 o -6 3 2 12.99 12.71 0.63 o -5 3 2 75.43 79.33 2.48 o -4 3 2 94.23 79.26 2.45 o -3 3 2 197.11 225.74 3.65 o -2 3 2 8.45 8.50 0.51 o -1 3 2 4293.99 4887.48 38.76 o 0 3 2 10817.78 10940.54 892.60 o 1 3 2 3757.25 3357.52 31.40 o 2 3 2 690.08 728.83 5.47 o 3 3 2 526.55 476.61 5.35 o 4 3 2 13.80 21.45 0.94 o 5 3 2 212.55 215.88 4.56 o 6 3 2 39.74 37.53 1.22 o -6 4 2 81.49 75.57 2.08 o -5 4 2 2.26 1.79 0.74 o -4 4 2 348.87 356.23 5.60 o -3 4 2 419.29 472.44 5.40 o -2 4 2 53.79 85.34 1.88 o -1 4 2 24.15 21.77 0.65 o 0 4 2 1865.99 1846.17 186.70 o 1 4 2 976.33 912.73 5.40 o 2 4 2 141.15 165.90 2.57 o 3 4 2 32.37 30.13 0.94 o 4 4 2 356.96 360.77 5.65 o 5 4 2 7.24 8.82 0.88 o 6 4 2 21.28 25.21 0.83 o -6 5 2 13.54 14.88 0.65 o -5 5 2 208.66 199.66 4.30 o -4 5 2 435.40 458.58 6.43 o -3 5 2 99.41 102.28 2.65 o -2 5 2 213.33 161.22 2.65 o -1 5 2 1898.73 2500.78 11.33 o 0 5 2 9496.89 9717.73 1373.39 o 1 5 2 33.93 37.54 1.14 o 2 5 2 1003.42 1136.10 7.57 o 3 5 2 35.77 25.10 0.83 o 4 5 2 0.53 2.50 0.74 o 5 5 2 7.04 10.92 0.85 o -5 6 2 42.41 38.70 1.17 o -4 6 2 6.86 5.06 0.82 o -3 6 2 969.67 999.92 8.58 o -2 6 2 1578.50 1827.63 10.53 o -1 6 2 1324.22 1611.40 8.65 o 0 6 2 368.00 341.94 36.92 o 1 6 2 210.59 218.68 2.71 o 2 6 2 1589.99 1635.83 9.86 o 3 6 2 29.31 42.45 1.25 o 4 6 2 118.00 116.67 3.39 o 5 6 2 0.19 0.82 1.14 o -5 7 2 53.93 53.36 1.62 o -4 7 2 69.08 68.22 2.02 o -3 7 2 1.39 3.90 0.71 o -2 7 2 666.57 826.44 6.80 o -1 7 2 172.12 233.99 2.99 o 0 7 2 923.50 1063.87 79.91 o 1 7 2 2753.97 2640.13 12.80 o 2 7 2 342.50 374.90 4.40 o 3 7 2 1363.41 1467.53 11.01 o 4 7 2 10.00 7.96 0.91 o 5 7 2 84.39 95.05 2.85 o -5 8 2 104.92 104.79 2.93 o -4 8 2 47.18 42.80 1.28 o -3 8 2 97.67 112.04 3.13 o -2 8 2 544.49 666.74 6.27 o -1 8 2 2610.18 3109.37 14.95 o 0 8 2 1201.77 1240.61 80.82 o 1 8 2 1.17 3.21 0.43 o 2 8 2 415.42 429.27 4.95 o 3 8 2 38.79 41.71 1.20 o 4 8 2 716.72 686.36 8.14 o 5 8 2 53.61 51.96 1.57 o -5 9 2 24.42 21.71 0.91 o -4 9 2 349.56 333.96 5.71 o -3 9 2 10.42 6.60 0.74 o -2 9 2 441.27 527.84 5.83 o -1 9 2 61.12 63.87 1.91 o 0 9 2 125.70 104.72 7.29 o 1 9 2 1.38 1.34 0.46 o 2 9 2 81.84 80.06 2.33 o 3 9 2 381.64 415.56 5.88 o 4 9 2 215.02 225.17 4.68 o 5 9 2 0.55 1.34 0.57 o -5 10 2 5.72 5.01 0.65 o -4 10 2 136.30 147.40 3.79 o -3 10 2 40.07 40.29 1.17 o -2 10 2 137.23 174.54 3.56 o -1 10 2 1.32 3.01 0.51 o 0 10 2 9.14 7.71 0.36 o 1 10 2 69.24 58.36 1.74 o 2 10 2 81.97 83.95 2.53 o 3 10 2 16.52 15.70 0.94 o 4 10 2 5.29 2.42 0.82 o 5 10 2 2.40 0.06 1.08 o -5 11 2 72.06 82.01 2.28 o -4 11 2 15.14 12.94 0.97 o -3 11 2 94.41 98.11 2.79 o -2 11 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