#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:27:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181169 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/48/2224879.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_2224879_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Nirmala, P. G.' 'Fuess, Hartmut' _publ_section_title ; N-(3-Methylphenyl)benzenesulfonamide ; _journal_coeditor_code BT5172 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o434 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7870 _cell_length_b 8.8840 _cell_length_c 32.4060 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8382 _cod_data_source_file bt5172Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3 P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.24 _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, z+1/2' 'x+1/2, -y+1/2, -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 6.36 16.23 0.48 o 4 0 0 843.29 895.64 8.57 o 6 0 0 1523.16 1512.28 14.94 o 8 0 0 167.27 189.31 5.21 o 10 0 0 8.46 8.97 0.81 o 1 1 0 2464.55 2615.53 66.18 o 2 1 0 477.03 601.90 3.49 o 3 1 0 1889.39 1947.61 17.20 o 4 1 0 572.70 620.56 20.54 o 5 1 0 3134.22 2991.69 124.20 o 6 1 0 119.69 123.06 2.56 o 7 1 0 146.16 152.31 3.20 o 8 1 0 339.70 337.73 5.83 o 9 1 0 13.37 13.67 0.67 o 10 1 0 0.73 0.07 0.99 o 0 2 0 31414.08 32206.77 201.74 o 1 2 0 12642.53 13309.75 105.28 o 2 2 0 344.02 335.59 3.90 o 3 2 0 53.39 68.52 1.87 o 4 2 0 1365.52 1324.83 11.28 o 5 2 0 7.95 16.94 0.81 o 6 2 0 144.45 142.55 4.19 o 7 2 0 322.19 290.03 8.03 o 8 2 0 2.24 1.43 1.22 o 9 2 0 10.55 13.51 0.99 o 10 2 0 0.17 0.99 0.60 o 1 3 0 140.62 145.40 2.72 o 2 3 0 1216.13 1202.22 9.21 o 3 3 0 2768.09 2855.82 17.36 o 4 3 0 491.82 451.88 6.71 o 5 3 0 727.35 752.93 9.62 o 6 3 0 54.03 61.73 1.89 o 7 3 0 302.79 306.53 7.84 o 8 3 0 368.46 334.72 8.30 o 9 3 0 101.67 96.94 2.75 o 10 3 0 20.22 21.09 1.15 o 0 4 0 33.80 35.63 1.15 o 1 4 0 15.25 15.29 0.60 o 2 4 0 938.46 878.56 8.80 o 3 4 0 5.32 7.50 0.51 o 4 4 0 2240.24 2221.43 17.57 o 5 4 0 183.86 184.64 5.12 o 6 4 0 1203.41 1186.36 14.47 o 7 4 0 69.11 63.68 1.87 o 8 4 0 17.92 13.97 1.15 o 9 4 0 49.42 47.09 1.52 o 1 5 0 2862.47 2695.60 18.73 o 2 5 0 174.72 149.23 4.03 o 3 5 0 110.10 96.58 3.12 o 4 5 0 90.60 89.09 2.45 o 5 5 0 820.34 812.12 11.50 o 6 5 0 103.83 97.96 2.89 o 7 5 0 10.70 10.26 0.90 o 8 5 0 52.76 45.64 1.36 o 9 5 0 0.23 0.97 1.33 o 0 6 0 878.51 801.84 10.30 o 1 6 0 43.80 41.09 1.31 o 2 6 0 55.50 65.89 2.03 o 3 6 0 900.29 856.95 11.66 o 4 6 0 1181.46 1202.46 14.67 o 5 6 0 71.79 70.62 2.12 o 6 6 0 2.93 1.52 1.98 o 7 6 0 69.68 69.15 2.15 o 8 6 0 70.98 61.73 1.98 o 1 7 0 1819.92 1745.73 17.76 o 2 7 0 84.87 82.94 2.56 o 3 7 0 14.28 13.46 1.24 o 4 7 0 129.90 127.96 3.70 o 5 7 0 23.91 20.88 1.11 o 6 7 0 11.96 14.08 1.13 o 7 7 0 20.46 19.20 0.99 o 0 8 0 346.86 328.16 7.76 o 1 8 0 74.53 64.36 2.08 o 2 8 0 49.78 49.66 1.43 o 3 8 0 69.24 66.93 2.03 o 4 8 0 19.71 18.69 1.04 o 5 8 0 15.19 13.05 1.06 o 6 8 0 97.93 87.23 2.66 o 1 9 0 4.31 3.50 0.92 o 2 9 0 0.04 -1.91 1.91 o 3 9 0 133.54 120.09 3.54 o 4 9 0 7.41 6.40 0.83 o 5 9 0 21.91 22.61 0.97 o 0 10 0 1.24 1.04 0.58 o 1 10 0 1.79 3.61 0.67 o 2 10 0 1.56 0.00 1.36 o 3 10 0 70.16 68.35 2.10 o 1 0 1 4391.84 4783.72 253.75 o 2 0 1 14976.32 13851.39 1546.63 o 3 0 1 2652.78 2775.62 124.03 o 4 0 1 1354.12 1459.09 48.20 o 5 0 1 4364.45 4495.17 265.41 o 6 0 1 500.94 530.02 5.99 o 7 0 1 195.68 180.22 3.52 o 8 0 1 0.55 -0.11 1.32 o 9 0 1 11.01 8.72 0.62 o 10 0 1 5.05 2.99 0.50 o -10 1 1 17.54 12.66 1.72 o -9 1 1 30.96 31.86 0.96 o -8 1 1 27.97 26.42 4.01 o -7 1 1 906.05 900.24 48.55 o -6 1 1 436.04 457.46 5.98 o -5 1 1 1530.40 1560.89 92.24 o -4 1 1 484.62 499.40 23.87 o -3 1 1 469.11 538.45 14.46 o -2 1 1 18675.85 17193.36 548.54 o -1 1 1 563.47 575.91 3.61 o 0 1 1 1902.27 1931.05 19.59 o 1 1 1 546.49 566.43 3.68 o 2 1 1 18359.43 17843.93 95.29 o 3 1 1 353.55 421.15 9.33 o 4 1 1 433.71 452.76 13.26 o 5 1 1 1604.58 1726.94 80.12 o 6 1 1 465.01 488.05 6.10 o 7 1 1 930.87 911.64 13.17 o 8 1 1 24.08 23.88 2.35 o 9 1 1 29.64 31.43 0.95 o 10 1 1 11.04 9.04 0.92 o -10 2 1 1.48 -0.39 1.45 o -9 2 1 94.03 83.25 2.56 o -8 2 1 113.69 105.59 3.26 o -7 2 1 1024.31 1074.65 15.38 o -6 2 1 68.30 71.02 2.17 o -5 2 1 1262.47 1186.28 12.21 o -4 2 1 567.72 644.80 7.67 o -3 2 1 264.79 260.99 4.02 o -2 2 1 817.42 929.43 7.13 o -1 2 1 7772.90 8094.44 32.41 o 0 2 1 8269.64 8513.14 188.04 o 1 2 1 7215.33 7349.47 29.85 o 2 2 1 820.61 918.13 6.96 o 3 2 1 387.73 391.45 4.92 o 4 2 1 556.68 623.66 7.40 o 5 2 1 1328.29 1237.47 12.24 o 6 2 1 63.42 66.19 2.01 o 7 2 1 976.19 966.01 13.99 o 8 2 1 105.32 103.39 3.03 o 9 2 1 99.42 94.82 2.72 o 10 2 1 1.42 1.52 0.71 o -10 3 1 46.28 39.54 1.29 o -9 3 1 0.84 2.14 0.85 o -8 3 1 87.38 86.38 2.65 o -7 3 1 666.25 653.56 11.08 o -6 3 1 856.24 862.19 11.74 o -5 3 1 157.91 190.56 4.96 o -4 3 1 256.84 258.05 5.08 o -3 3 1 1763.52 1865.66 13.35 o -2 3 1 18.04 20.06 0.60 o -1 3 1 643.22 634.58 5.91 o 0 3 1 766.49 743.86 4.49 o 1 3 1 748.35 790.31 6.80 o 2 3 1 3.61 5.82 0.39 o 3 3 1 1797.72 1927.40 13.42 o 4 3 1 249.98 245.84 4.86 o 5 3 1 168.10 197.36 4.82 o 6 3 1 859.38 850.10 11.41 o 7 3 1 667.23 638.73 10.91 o 8 3 1 72.01 71.85 2.35 o 9 3 1 0.97 -0.78 1.70 o 10 3 1 50.70 46.77 1.45 o -9 4 1 19.57 16.18 0.99 o -8 4 1 61.97 65.05 1.75 o -7 4 1 23.83 22.98 1.27 o -6 4 1 26.40 24.91 1.31 o -5 4 1 482.38 445.54 7.90 o -4 4 1 63.09 68.90 2.17 o -3 4 1 32.43 30.50 0.94 o -2 4 1 203.58 199.37 4.09 o -1 4 1 1201.01 1172.75 9.89 o 0 4 1 3473.31 3686.21 14.44 o 1 4 1 1126.33 1127.04 9.69 o 2 4 1 208.61 217.61 4.21 o 3 4 1 47.69 58.26 1.82 o 4 4 1 74.93 88.55 2.61 o 5 4 1 462.26 422.47 7.61 o 6 4 1 31.72 25.29 1.40 o 7 4 1 24.89 19.27 1.06 o 8 4 1 62.09 61.63 1.84 o 9 4 1 26.94 20.54 0.94 o -9 5 1 2.08 0.83 1.45 o -8 5 1 71.12 65.01 2.01 o -7 5 1 96.04 96.38 2.86 o -6 5 1 44.01 47.46 1.52 o -5 5 1 375.82 335.38 7.54 o -4 5 1 142.87 133.17 3.98 o -3 5 1 533.49 587.54 8.66 o -2 5 1 222.84 207.58 4.88 o -1 5 1 1068.10 1094.87 10.91 o 0 5 1 2126.88 2125.99 11.51 o 1 5 1 1047.23 1057.33 10.78 o 2 5 1 231.49 226.49 5.04 o 3 5 1 547.23 603.07 8.71 o 4 5 1 149.20 141.34 3.98 o 5 5 1 356.75 325.14 7.34 o 6 5 1 62.78 60.53 1.66 o 7 5 1 113.57 111.74 3.53 o 8 5 1 63.61 58.62 1.73 o 9 5 1 1.64 -0.60 1.29 o -8 6 1 67.11 63.86 2.03 o -7 6 1 33.92 30.63 1.22 o -6 6 1 47.12 42.08 1.38 o -5 6 1 116.53 123.99 3.86 o -4 6 1 206.18 194.46 5.29 o -3 6 1 877.41 911.85 12.06 o -2 6 1 6.10 8.35 0.76 o -1 6 1 2831.39 2797.38 21.52 o 0 6 1 3.78 5.62 2.67 o 1 6 1 2872.86 2910.28 21.91 o 2 6 1 7.16 9.46 0.76 o 3 6 1 882.53 906.52 12.08 o 4 6 1 219.07 229.81 6.49 o 5 6 1 80.25 79.30 2.26 o 6 6 1 50.86 45.91 1.34 o 7 6 1 37.77 34.39 1.20 o 8 6 1 69.25 57.27 1.78 o -7 7 1 12.44 12.70 0.90 o -6 7 1 89.69 87.65 2.72 o -5 7 1 20.50 23.02 1.11 o -4 7 1 159.25 166.28 5.04 o -3 7 1 156.83 162.06 4.77 o -2 7 1 1148.73 1154.78 14.66 o -1 7 1 17.72 20.12 1.17 o 0 7 1 12.43 19.26 6.74 o 1 7 1 22.90 24.52 1.15 o 2 7 1 1086.50 1085.69 13.98 o 3 7 1 149.44 143.81 4.21 o 4 7 1 172.13 173.93 5.12 o 5 7 1 17.94 21.38 1.08 o 6 7 1 91.52 90.45 2.49 o 7 7 1 16.14 15.03 0.99 o -6 8 1 3.05 1.61 0.74 o -5 8 1 42.80 38.62 1.34 o -4 8 1 8.00 6.60 0.90 o -3 8 1 161.28 162.15 4.91 o -2 8 1 48.40 45.95 1.43 o -1 8 1 19.24 20.53 1.10 o 0 8 1 3.92 5.28 1.07 o 1 8 1 20.69 23.46 1.13 o 2 8 1 49.22 46.60 1.59 o 3 8 1 154.55 150.66 4.84 o 4 8 1 11.17 10.29 0.87 o 5 8 1 40.77 39.19 1.31 o 6 8 1 3.91 5.98 0.74 o -5 9 1 10.74 10.38 0.76 o -4 9 1 69.38 68.08 2.01 o -3 9 1 0.23 0.41 0.81 o -2 9 1 138.48 121.11 3.82 o -1 9 1 36.29 39.53 1.36 o 0 9 1 17.34 16.35 0.84 o 1 9 1 37.67 36.84 1.36 o 2 9 1 131.95 126.17 3.81 o 3 9 1 0.15 1.08 0.67 o 4 9 1 73.39 75.18 2.38 o 5 9 1 11.27 11.42 0.85 o -3 10 1 7.55 9.02 0.74 o -2 10 1 5.74 5.98 0.74 o -1 10 1 6.85 5.55 0.78 o 0 10 1 1.48 2.11 0.63 o 1 10 1 10.17 9.21 0.78 o 2 10 1 6.30 7.48 0.74 o 3 10 1 9.14 10.31 0.81 o 0 0 2 0.42 16.22 1.53 o 1 0 2 1413.38 1536.81 65.77 o 2 0 2 12368.11 13042.96 272.71 o 3 0 2 4552.27 4721.73 431.09 o 4 0 2 5827.35 6263.73 482.78 o 5 0 2 150.59 140.89 4.08 o 6 0 2 1.18 13.15 6.51 o 7 0 2 119.19 126.56 4.14 o 8 0 2 38.92 40.15 1.44 o 9 0 2 0.93 1.09 0.51 o 10 0 2 63.28 48.01 4.57 o -10 1 2 25.41 24.60 1.20 o -9 1 2 117.17 108.90 10.44 o -8 1 2 214.46 203.15 7.71 o -7 1 2 520.10 506.05 13.80 o -6 1 2 2673.47 2607.01 31.19 o -5 1 2 633.27 689.06 25.03 o -4 1 2 343.05 374.71 20.34 o -3 1 2 471.50 459.89 15.28 o -2 1 2 2059.04 2229.28 40.40 o -1 1 2 6322.16 6522.83 334.16 o 0 1 2 91.69 69.97 0.56 o 1 1 2 6632.51 6882.74 41.69 o 2 1 2 1901.34 2114.52 40.25 o 3 1 2 389.49 380.31 5.70 o 4 1 2 335.50 386.44 4.00 o 5 1 2 540.96 642.35 27.62 o 6 1 2 2632.25 2645.77 71.46 o 7 1 2 588.33 561.54 7.08 o 8 1 2 192.31 175.37 4.84 o 9 1 2 114.35 110.34 2.34 o 10 1 2 27.79 23.91 0.72 o -10 2 2 11.34 7.87 0.76 o -9 2 2 9.35 10.45 1.08 o -8 2 2 195.39 189.83 5.79 o -7 2 2 191.06 207.57 6.21 o -6 2 2 288.24 301.87 7.17 o -5 2 2 468.47 483.01 7.72 o -4 2 2 932.41 986.08 9.85 o -3 2 2 740.93 930.13 8.17 o -2 2 2 1555.61 1770.07 10.75 o -1 2 2 5008.33 5427.78 23.36 o 0 2 2 279.81 227.53 2.75 o 1 2 2 4910.36 5100.55 21.96 o 2 2 2 1579.77 1806.18 10.74 o 3 2 2 723.64 836.22 7.47 o 4 2 2 988.68 1013.43 9.56 o 5 2 2 435.98 475.35 7.15 o 6 2 2 283.83 269.94 6.19 o 7 2 2 182.13 178.46 5.33 o 8 2 2 178.94 169.62 5.05 o 9 2 2 9.56 10.95 1.04 o 10 2 2 15.17 12.48 0.83 o -10 3 2 15.39 12.52 0.87 o -9 3 2 9.62 12.89 1.04 o -8 3 2 173.42 159.54 4.82 o -7 3 2 385.17 414.48 9.05 o -6 3 2 575.60 544.10 9.41 o -5 3 2 736.85 734.54 9.77 o -4 3 2 2.24 2.09 0.55 o -3 3 2 616.87 647.22 7.34 o -2 3 2 40.83 56.87 1.66 o -1 3 2 3810.56 3788.99 19.01 o 0 3 2 9076.99 8998.22 83.21 o 1 3 2 3458.68 3405.39 17.66 o 2 3 2 70.67 92.97 2.47 o 3 3 2 590.34 638.79 7.19 o 4 3 2 2.96 3.11 0.51 o 5 3 2 792.72 811.76 9.96 o 6 3 2 587.20 580.82 9.34 o 7 3 2 422.68 435.02 8.95 o 8 3 2 163.13 158.95 4.77 o 9 3 2 10.75 12.82 0.87 o 10 3 2 14.25 13.90 0.99 o -9 4 2 66.78 61.73 1.94 o -8 4 2 303.95 288.61 7.33 o -7 4 2 30.18 31.85 1.29 o -6 4 2 1588.80 1604.06 17.24 o -5 4 2 290.00 304.48 6.52 o -4 4 2 83.40 78.65 2.31 o -3 4 2 19.08 17.29 0.69 o -2 4 2 338.41 303.73 5.01 o -1 4 2 198.47 204.68 3.88 o 0 4 2 6028.29 6401.63 43.07 o 1 4 2 168.21 176.84 3.62 o 2 4 2 310.52 283.73 4.91 o 3 4 2 25.80 22.82 0.71 o 4 4 2 88.39 98.32 3.07 o 5 4 2 258.92 251.95 6.14 o 6 4 2 1512.49 1461.68 16.13 o 7 4 2 29.84 32.10 1.20 o 8 4 2 273.97 259.86 6.67 o 9 4 2 65.71 52.50 1.66 o -9 5 2 9.44 9.92 0.76 o -8 5 2 3.59 2.78 0.87 o -7 5 2 26.64 23.97 1.22 o -6 5 2 237.27 236.59 6.57 o -5 5 2 358.32 354.04 7.76 o -4 5 2 175.65 183.49 5.10 o -3 5 2 774.41 755.66 9.88 o -2 5 2 1579.92 1648.74 14.40 o -1 5 2 2591.59 2741.03 19.02 o 0 5 2 267.81 236.75 4.95 o 1 5 2 2628.30 2734.56 18.97 o 2 5 2 1643.54 1693.24 14.59 o 3 5 2 779.21 723.29 9.64 o 4 5 2 184.19 190.85 5.26 o 5 5 2 356.91 327.61 7.32 o 6 5 2 245.75 240.68 6.66 o 7 5 2 27.65 24.94 1.17 o 8 5 2 4.30 3.75 0.85 o 9 5 2 6.11 5.15 0.60 o -8 6 2 6.08 7.82 0.76 o -7 6 2 28.48 28.46 1.22 o -6 6 2 36.01 40.15 1.41 o -5 6 2 225.29 230.87 6.82 o -4 6 2 850.60 879.97 12.60 o -3 6 2 184.08 205.46 5.84 o -2 6 2 43.10 45.40 1.41 o -1 6 2 95.75 95.47 2.77 o 0 6 2 133.95 134.98 2.67 o 1 6 2 124.28 122.75 3.77 o 2 6 2 42.17 43.87 1.24 o 3 6 2 162.66 168.62 4.56 o 4 6 2 838.81 853.59 12.39 o 5 6 2 219.40 210.36 6.35 o 6 6 2 34.80 31.49 1.17 o 7 6 2 27.71 26.21 1.17 o 8 6 2 4.31 4.26 0.67 o -7 7 2 7.37 6.03 0.81 o -6 7 2 38.52 44.60 1.43 o -5 7 2 48.06 43.53 1.45 o -4 7 2 9.21 10.82 0.99 o -3 7 2 712.68 702.89 11.45 o -2 7 2 181.05 194.09 5.23 o -1 7 2 69.34 72.58 2.35 o 0 7 2 101.40 103.35 3.53 o 1 7 2 68.25 75.03 2.31 o 2 7 2 196.19 203.77 6.00 o 3 7 2 687.45 665.23 11.11 o 4 7 2 8.04 9.78 0.94 o 5 7 2 52.86 47.18 1.52 o 6 7 2 44.63 51.11 1.64 o 7 7 2 6.84 6.05 0.74 o -6 8 2 38.73 36.66 1.29 o -5 8 2 131.73 124.57 3.77 o -4 8 2 95.02 93.38 2.89 o -3 8 2 53.38 52.71 1.59 o -2 8 2 369.36 350.21 8.16 o -1 8 2 23.33 24.22 1.13 o 0 8 2 93.12 87.46 1.77 o 1 8 2 34.53 33.01 1.45 o 2 8 2 389.51 368.92 8.24 o 3 8 2 48.01 48.62 1.54 o 4 8 2 90.60 83.24 2.35 o 5 8 2 129.75 118.20 3.63 o 6 8 2 37.22 33.29 1.15 o -5 9 2 57.15 55.82 1.75 o -4 9 2 4.80 3.77 0.83 o -3 9 2 31.54 30.68 1.22 o -2 9 2 13.32 14.52 1.01 o -1 9 2 115.35 112.87 3.65 o 0 9 2 20.07 18.99 0.70 o 1 9 2 115.85 117.05 3.35 o 2 9 2 15.13 14.27 1.01 o 3 9 2 33.09 31.95 1.22 o 4 9 2 4.36 5.06 0.83 o 5 9 2 56.76 52.31 1.61 o -3 10 2 8.19 7.23 0.74 o -2 10 2 1.68 1.15 1.47 o -1 10 2 5.94 7.48 0.78 o 0 10 2 13.57 14.37 0.65 o 1 10 2 6.65 5.36 0.78 o 2 10 2 1.79 2.48 0.62 o 3 10 2 10.66 9.60 0.71 o 1 0 3 5275.01 5792.26 425.01 o 2 0 3 6819.13 7759.58 156.72 o 3 0 3 437.36 468.44 13.23 o 4 0 3 6280.91 6956.13 715.89 o 5 0 3 829.93 836.88 73.09 o 6 0 3 0.54 0.97 1.24 o 7 0 3 0.56 2.54 2.14 o 8 0 3 125.66 122.17 3.28 o 9 0 3 5.67 5.92 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