#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/78/2217860.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_2217860_Fobs loop_ _publ_author_name 'Wang, Li' 'Liu, Zheng' 'Wang, Yong Liao' _publ_section_title ; 4-(Methylsulfanyl)-2-(p-toluenesulfonamido)butanoic acid ; _journal_coeditor_code BI2276 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o706 _journal_volume 64 _journal_year 2008 _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 116.619 _cell_angle_gamma 90.000 _cell_length_a 33.1213 _cell_length_b 5.6531 _cell_length_c 17.2778 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file bi2276Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 337.35 _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 4 0 0 27024.58 23763.62 416.79 o 6 0 0 3511.60 4001.52 86.47 o 8 0 0 113806.66 105760.52 1789.04 o 10 0 0 20930.85 17619.22 327.49 o 12 0 0 3907.40 3871.92 62.33 o 14 0 0 2193.56 2049.19 36.41 o 16 0 0 10472.24 10489.76 120.97 o 18 0 0 16.81 32.58 9.21 o 20 0 0 2482.41 2490.35 47.04 o 22 0 0 817.78 920.96 40.35 o 24 0 0 557.71 519.53 76.40 o 26 0 0 117.30 133.97 22.16 o 28 0 0 200.03 180.51 57.12 o 30 0 0 139.05 154.59 26.76 o 32 0 0 21.86 55.47 23.56 o 34 0 0 426.25 497.60 46.83 o 1 1 0 10255.56 9910.02 171.42 o 3 1 0 63724.02 64232.82 996.73 o 5 1 0 5955.58 6331.51 122.85 o 7 1 0 108226.22 106181.02 3099.32 o 9 1 0 5634.24 5496.81 70.65 o 11 1 0 372.97 338.97 16.50 o 13 1 0 5228.17 5512.83 66.59 o 15 1 0 8794.72 9257.39 71.99 o 17 1 0 1491.44 1254.60 19.70 o 19 1 0 1551.26 1541.80 29.78 o 21 1 0 835.26 737.49 21.58 o 23 1 0 428.01 382.58 19.94 o 25 1 0 54.03 28.54 10.59 o 27 1 0 189.71 214.18 23.32 o 29 1 0 260.32 282.57 31.49 o 31 1 0 180.92 208.54 26.86 o 33 1 0 390.06 408.81 35.91 o 35 1 0 38.93 40.51 20.05 o 0 2 0 4308.51 3919.29 93.55 o 2 2 0 2262.73 2226.57 60.93 o 4 2 0 13124.67 13015.30 166.92 o 6 2 0 6874.83 7085.09 85.46 o 8 2 0 1694.20 1732.98 29.36 o 10 2 0 2994.11 3012.02 42.32 o 12 2 0 4943.40 5033.63 76.23 o 14 2 0 6292.37 5876.08 74.35 o 16 2 0 316.82 326.80 18.27 o 18 2 0 243.30 179.09 13.08 o 20 2 0 544.01 490.35 19.83 o 22 2 0 213.98 221.35 21.40 o 24 2 0 561.08 522.87 30.38 o 26 2 0 195.90 200.42 30.35 o 28 2 0 62.18 35.54 20.88 o 30 2 0 154.76 173.72 38.83 o 32 2 0 94.27 80.15 42.31 o 34 2 0 4.67 8.60 29.51 o 1 3 0 608.98 665.16 29.35 o 3 3 0 201.79 259.11 20.10 o 5 3 0 5054.04 5338.69 75.78 o 7 3 0 474.62 340.57 17.66 o 9 3 0 304.17 276.49 24.45 o 11 3 0 1445.47 1415.01 34.85 o 13 3 0 1673.61 1645.02 36.91 o 15 3 0 34.33 21.60 9.03 o 17 3 0 925.21 970.38 31.87 o 19 3 0 81.43 87.95 16.45 o 21 3 0 179.09 155.96 21.21 o 23 3 0 33.23 12.29 13.12 o 25 3 0 405.45 409.48 31.90 o 27 3 0 401.36 481.19 42.17 o 29 3 0 318.76 392.29 67.52 o 31 3 0 112.82 123.07 49.23 o 0 4 0 184.68 218.25 31.37 o 2 4 0 50.55 29.57 12.88 o 4 4 0 86.64 100.69 18.34 o 6 4 0 323.58 348.82 35.23 o 8 4 0 105.47 85.83 16.33 o 10 4 0 2.42 2.33 9.56 o 12 4 0 54.62 90.70 14.58 o 14 4 0 19.77 19.40 15.51 o 16 4 0 43.98 28.50 16.33 o 18 4 0 11.95 -2.17 15.25 o 20 4 0 439.54 400.83 39.01 o 22 4 0 306.58 287.40 36.49 o 24 4 0 138.16 147.62 30.60 o 26 4 0 3.41 22.44 23.35 o 28 4 0 32.60 43.55 25.53 o 1 5 0 0.12 -0.88 11.86 o 3 5 0 230.56 166.24 24.72 o 5 5 0 105.41 119.59 32.35 o 7 5 0 79.42 59.90 19.17 o 9 5 0 142.66 218.81 69.16 o 11 5 0 66.82 73.73 31.04 o 13 5 0 0.24 27.55 23.63 o 15 5 0 45.37 57.94 31.69 o 17 5 0 64.46 89.41 33.65 o 19 5 0 0.33 -10.46 19.93 o 21 5 0 39.26 60.31 27.10 o 23 5 0 121.60 105.98 31.05 o 0 6 0 93.74 131.45 38.66 o 2 6 0 3.02 1.35 16.85 o 4 6 0 0.22 3.75 16.99 o 6 6 0 3.60 16.23 27.77 o 8 6 0 19.41 13.59 30.71 o 10 6 0 68.28 85.06 34.52 o 12 6 0 34.51 27.66 27.44 o 14 6 0 312.50 295.25 56.63 o 16 6 0 35.72 38.55 34.09 o -35 1 1 12.47 22.06 22.53 o -33 1 1 31.70 32.63 17.21 o -31 1 1 44.93 55.99 16.99 o -29 1 1 356.58 386.30 29.78 o -27 1 1 378.82 326.24 26.75 o -25 1 1 97.37 102.23 14.10 o -23 1 1 101.71 97.17 10.64 o -21 1 1 0.17 3.92 5.64 o -19 1 1 0.59 -1.86 4.78 o -17 1 1 245.20 266.58 11.88 o -15 1 1 2658.93 2711.89 37.85 o -13 1 1 14150.61 15623.61 148.23 o -11 1 1 0.23 5.66 4.30 o -9 1 1 1659.40 2056.06 42.18 o -7 1 1 28369.84 30020.20 483.99 o -5 1 1 17795.22 18062.80 300.15 o -3 1 1 34011.95 33569.96 532.02 o -1 1 1 176.35 301.35 16.66 o 1 1 1 20830.46 21007.77 240.02 o 3 1 1 1435.26 1179.37 37.57 o 5 1 1 8054.63 8340.46 88.35 o 7 1 1 1571.19 1334.75 38.34 o 9 1 1 4282.48 4199.92 105.73 o 11 1 1 795.30 736.05 24.04 o 13 1 1 5495.36 5805.87 59.18 o 15 1 1 2407.73 2444.49 29.02 o 17 1 1 156.55 132.98 8.55 o 19 1 1 374.07 431.44 17.01 o 21 1 1 573.97 578.39 20.31 o 23 1 1 97.36 115.10 15.44 o 25 1 1 48.31 24.27 10.93 o 27 1 1 358.40 284.88 22.65 o 29 1 1 12.23 6.13 14.76 o 31 1 1 12.94 43.76 17.36 o 33 1 1 248.13 228.76 29.58 o -34 2 1 16.70 15.03 26.90 o -32 2 1 0.10 -15.25 24.07 o -30 2 1 169.15 271.62 53.15 o -28 2 1 155.90 201.57 30.77 o -26 2 1 0.04 -0.72 14.66 o -24 2 1 100.55 63.33 13.30 o -22 2 1 45.24 27.09 8.62 o -20 2 1 0.46 11.95 7.60 o -18 2 1 3833.22 4193.82 56.06 o -16 2 1 1147.81 1106.55 25.20 o -14 2 1 5367.62 5094.08 55.54 o -12 2 1 733.24 656.15 17.30 o -10 2 1 3117.94 3299.19 49.07 o -8 2 1 1462.94 1705.34 37.94 o -6 2 1 1599.80 1507.61 35.68 o -4 2 1 768.99 681.04 46.18 o -2 2 1 74.91 37.43 8.46 o 0 2 1 763.16 707.06 46.83 o 2 2 1 8367.49 9328.59 127.21 o 4 2 1 3125.28 3438.79 73.19 o 6 2 1 97.23 125.91 15.12 o 8 2 1 4356.91 4381.70 54.12 o 10 2 1 523.87 759.04 24.15 o 12 2 1 183.70 303.68 12.27 o 14 2 1 0.03 2.98 5.04 o 16 2 1 1614.40 1737.48 29.10 o 18 2 1 628.29 656.19 21.40 o 20 2 1 15.69 4.33 8.40 o 22 2 1 711.22 694.62 33.16 o 24 2 1 206.24 176.96 20.69 o 26 2 1 307.08 372.92 95.73 o 28 2 1 45.05 67.89 24.16 o 30 2 1 7.14 23.60 21.87 o 32 2 1 35.53 55.29 26.88 o -33 3 1 18.41 -10.13 35.83 o -31 3 1 130.53 182.86 54.13 o -29 3 1 59.19 156.94 49.66 o -27 3 1 74.23 44.08 20.91 o -25 3 1 325.98 430.29 38.03 o -23 3 1 718.26 803.29 85.17 o -21 3 1 4619.92 4603.92 247.06 o -19 3 1 864.20 819.92 34.34 o -17 3 1 983.49 954.55 35.55 o -15 3 1 1180.47 1153.26 46.41 o -13 3 1 3582.27 3642.14 60.60 o -11 3 1 5604.68 5900.04 83.27 o -9 3 1 944.53 1008.10 28.95 o -7 3 1 1.50 -5.92 5.92 o -5 3 1 1480.67 1728.94 75.64 o -3 3 1 3636.21 4022.59 77.49 o -1 3 1 2623.75 2675.82 106.29 o 1 3 1 12957.36 13118.36 181.75 o 3 3 1 3026.87 3151.73 66.67 o 5 3 1 816.30 805.42 26.04 o 7 3 1 1145.32 1116.12 27.14 o 9 3 1 1383.45 1430.93 31.39 o 11 3 1 4546.22 4344.68 61.53 o 13 3 1 991.61 1001.67 31.53 o 15 3 1 4695.48 4485.26 71.31 o 17 3 1 0.45 7.77 8.72 o 19 3 1 2285.53 2255.84 60.78 o 21 3 1 353.17 363.34 29.12 o 23 3 1 227.45 206.38 23.87 o 25 3 1 391.76 441.16 45.37 o 27 3 1 750.38 786.06 83.62 o 29 3 1 675.56 769.71 60.60 o 31 3 1 383.35 511.33 77.11 o -28 4 1 812.94 909.00 59.56 o -26 4 1 326.44 288.41 38.07 o -24 4 1 834.87 867.68 55.69 o -22 4 1 191.40 213.61 32.23 o -20 4 1 319.41 387.22 38.77 o -18 4 1 1459.62 1524.89 62.61 o -16 4 1 3489.52 3627.29 182.75 o -14 4 1 3407.43 3412.31 110.98 o -12 4 1 700.55 706.12 28.84 o -10 4 1 244.93 289.41 20.57 o -8 4 1 1275.84 1415.80 39.45 o -6 4 1 6091.38 6280.88 115.92 o -4 4 1 3284.51 3133.26 74.79 o -2 4 1 1320.87 1296.67 46.66 o 0 4 1 129.26 67.83 15.72 o 2 4 1 15.82 18.10 12.40 o 4 4 1 3006.33 2897.07 92.19 o 6 4 1 1669.24 1716.29 54.11 o 8 4 1 3853.24 3902.55 85.65 o 10 4 1 1129.21 1255.69 60.93 o 12 4 1 1279.41 1377.13 47.21 o 14 4 1 82.70 75.05 20.50 o 16 4 1 1399.50 1386.61 114.63 o 18 4 1 1233.44 1166.85 56.91 o 20 4 1 12.46 10.15 17.48 o 22 4 1 2804.45 2909.98 95.66 o 24 4 1 1339.02 1300.08 66.77 o 26 4 1 560.78 633.55 99.65 o 28 4 1 279.89 265.86 97.09 o -25 5 1 539.99 544.19 53.11 o -23 5 1 81.21 68.01 27.99 o -21 5 1 454.23 606.55 57.61 o -19 5 1 72.24 42.68 21.06 o -17 5 1 17.43 -0.11 19.77 o -15 5 1 20.09 -3.92 14.10 o -13 5 1 1186.90 1323.78 84.30 o -11 5 1 782.27 879.22 69.05 o -9 5 1 1949.54 1878.91 63.53 o -7 5 1 1822.82 1958.22 65.58 o -5 5 1 77.15 120.25 22.65 o -3 5 1 615.59 663.68 48.68 o -1 5 1 328.85 302.82 32.84 o 1 5 1 655.77 717.18 39.73 o 3 5 1 1003.95 930.15 82.01 o 5 5 1 184.44 198.28 30.17 o 7 5 1 286.05 296.44 50.64 o 9 5 1 2391.18 2256.68 70.41 o 11 5 1 382.91 303.53 51.51 o 13 5 1 175.87 115.55 38.23 o 15 5 1 917.50 1057.17 81.25 o 17 5 1 189.67 112.72 38.99 o 19 5 1 590.30 698.87 76.56 o 21 5 1 72.65 7.95 28.32 o 23 5 1 2.20 14.59 31.80 o -18 6 1 18.86 16.23 29.08 o -16 6 1 176.08 98.78 42.04 o -14 6 1 85.92 101.39 37.36 o -12 6 1 3.48 66.98 31.47 o -10 6 1 194.99 228.05 51.19 o -8 6 1 11.33 40.00 34.31 o -6 6 1 226.64 293.84 34.71 o -4 6 1 540.74 526.73 43.37 o -2 6 1 45.40 75.57 22.18 o 0 6 1 8.92 18.39 29.73 o 2 6 1 49.60 29.53 19.17 o 4 6 1 261.40 308.21 35.50 o 6 6 1 57.92 27.51 19.22 o 8 6 1 37.79 105.21 39.86 o 10 6 1 55.46 134.94 42.58 o 12 6 1 339.23 368.11 61.97 o 14 6 1 9.73 70.57 37.14 o 16 6 1 105.03 76.34 39.10 o -36 0 2 268.49 363.32 58.81 o -34 0 2 370.57 479.09 62.08 o -32 0 2 289.98 303.09 49.99 o -30 0 2 2704.26 2677.19 177.03 o -28 0 2 61.98 26.03 16.54 o -26 0 2 1318.42 1267.92 56.80 o -24 0 2 4714.00 4832.55 155.58 o -22 0 2 2252.99 2107.65 61.53 o -20 0 2 9817.63 9327.54 112.66 o -18 0 2 82.30 102.31 11.87 o -16 0 2 19903.61 20103.13 230.37 o -14 0 2 6854.51 6107.58 90.64 o -12 0 2 845.70 616.75 31.26 o -10 0 2 89918.33 84699.67 1018.26 o -8 0 2 81011.08 79138.82 949.68 o -6 0 2 31771.84 31820.08 388.82 o -4 0 2 33986.71 36626.59 636.24 o 4 0 2 39.35 58.92 8.39 o 6 0 2 31989.05 31954.74 505.77 o 8 0 2 518.95 449.68 22.87 o 10 0 2 6289.24 6166.73 131.53 o 12 0 2 2821.95 2936.32 51.26 o 14 0 2 864.30 969.30 26.93 o 16 0 2 21805.97 21025.00 223.54 o 18 0 2 3326.01 3209.12 57.39 o 20 0 2 1056.21 970.50 30.63 o 22 0 2 1165.85 1001.07 45.48 o 24 0 2 259.84 333.07 32.07 o 26 0 2 942.61 988.20 78.14 o 28 0 2 2.04 27.67 16.16 o 30 0 2 2330.29 2303.62 81.77 o 32 0 2 65.09 79.28 24.93 o -37 1 2 447.49 512.76 53.80 o -35 1 2 79.69 63.63 23.77 o -33 1 2 557.43 629.34 56.74 o -31 1 2 49.87 64.40 21.60 o -29 1 2 1.36 -13.55 13.55 o -27 1 2 1781.98 1674.59 50.88 o -25 1 2 45.79 145.32 58.42 o -23 1 2 4940.27 5078.03 58.95 o -21 1 2 74.38 94.78 9.15 o -19 1 2 914.28 872.41 29.33 o -17 1 2 21929.47 21017.79 174.70 o -15 1 2 3068.60 2977.72 39.53 o -13 1 2 21173.75 21739.88 224.65 o -11 1 2 783.97 1105.06 30.28 o -9 1 2 6753.24 6997.59 135.92 o -7 1 2 1531.35 1494.12 44.11 o -5 1 2 8173.69 8504.23 154.54 o -3 1 2 8922.47 8996.50 159.44 o -1 1 2 16025.95 16835.32 201.10 o 1 1 2 854.60 841.18 38.12 o 3 1 2 30076.89 28764.04 280.47 o 5 1 2 3803.32 3294.51 42.96 o 7 1 2 182.60 219.24 11.07 o 9 1 2 1935.54 1711.24 28.30 o 11 1 2 551.73 615.99 12.77 o 13 1 2 10388.31 9779.84 97.68 o 15 1 2 1522.55 1330.01 22.81 o 17 1 2 152.97 189.12 10.45 o 19 1 2 561.53 570.39 20.08 o 21 1 2 0.11 9.90 9.77 o 23 1 2 3810.03 3679.39 56.39 o 25 1 2 974.71 1072.62 35.67 o 27 1 2 316.07 300.56 24.11 o 29 1 2 133.65 94.88 20.83 o 31 1 2 73.14 109.07 32.43 o 33 1 2 708.39 916.01 62.45 o -34 2 2 29.77 -0.54 28.75 o -32 2 2 0.06 -21.67 21.67 o -30 2 2 312.70 292.96 52.28 o -28 2 2 125.65 112.39 34.31 o -26 2 2 500.88 445.40 35.30 o -24 2 2 844.08 833.13 32.45 o -22 2 2 225.01 219.83 16.66 o -20 2 2 8683.56 8700.59 122.42 o -18 2 2 132.73 138.32 12.57 o -16 2 2 315.88 337.11 15.93 o -14 2 2 4686.99 5256.45 128.84 o -12 2 2 5899.12 6233.08 77.24 o -10 2 2 19.95 -2.26 7.55 o -8 2 2 6086.33 5995.34 89.27 o -6 2 2 994.16 743.66 24.24 o -4 2 2 2296.57 2114.59 68.34 o -2 2 2 180.36 232.01 22.16 o 0 2 2 18709.09 20784.02 251.30 o 2 2 2 6754.01 6736.97 135.92 o 4 2 2 317.13 407.45 15.79 o 6 2 2 770.54 938.18 21.46 o 8 2 2 3190.01 2985.16 38.44 o 10 2 2 11.92 7.99 4.45 o 12 2 2 681.18 739.22 19.34 o 14 2 2 593.76 598.69 18.49 o 16 2 2 314.62 270.62 14.80 o 18 2 2 190.56 168.74 15.59 o 20 2 2 2203.40 2299.53 58.76 o 22 2 2 318.69 338.92 26.24 o 24 2 2 36.33 27.06 13.22 o 26 2 2 530.68 601.72 48.30 o 28 2 2 176.61 209.51 33.50 o 30 2 2 555.34 650.57 96.11 o 32 2 2 72.09 64.80 27.41 o -33 3 2 40.63 22.22 40.08 o -31 3 2 91.96 73.08 41.82 o -29 3 2 216.33 159.88 46.72 o -27 3 2 302.64 281.73 32.47 o -25 3 2 21.62 36.33 17.26 o -23 3 2 71.92 78.82 49.99 o -21 3 2 492.16 433.82 48.79 o -19 3 2 1201.60 1236.82 41.05 o -17 3 2 366.00 465.96 32.85 o -15 3 2 316.24 367.74 28.91 o -13 3 2 405.14 417.37 19.79 o -11 3 2 975.43 975.08 28.86 o -9 3 2 488.61 551.64 27.21 o -7 3 2 2864.96 2769.36 61.08 o -5 3 2 4486.44 4866.94 205.95 o -3 3 2 6307.86 7113.42 114.76 o -1 3 2 2654.18 2598.68 59.45 o 1 3 2 1121.70 1109.83 29.63 o 3 3 2 9241.36 10007.87 121.25 o 5 3 2 6.63 16.29 7.67 o 7 3 2 1258.58 1336.08 36.63 o 9 3 2 0.18 13.96 13.04 o 11 3 2 2887.52 3066.52 50.46 o 13 3 2 93.18 121.04 11.70 o 15 3 2 852.36 817.41 29.46 o 17 3 2 145.49 179.08 17.66 o 19 3 2 65.83 63.53 15.93 o 21 3 2 122.71 84.65 18.47 o 23 3 2 419.43 470.02 57.65 o 25 3 2 91.60 67.66 19.63 o 27 3 2 98.82 76.73 33.82 o 29 3 2 52.06 39.22 27.80 o -30 4 2 0.00 24.18 37.03 o -28 4 2 280.13 237.68 35.74 o -26 4 2 43.87 60.70 22.65 o -24 4 2 120.67 118.37 93.39 o -22 4 2 188.36 199.76 29.89 o -20 4 2 574.16 440.54 38.97 o -18 4 2 77.66 68.60 20.31 o -16 4 2 277.27 304.13 57.07 o -14 4 2 198.30 211.06 44.65 o -12 4 2 1029.48 1034.68 33.96 o -10 4 2 3.69 17.71 9.83 o -8 4 2 54.07 40.46 11.74 o -6 4 2 13.65 -4.68 10.78 o -4 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