#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/92/2229253.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_2229253_Fobs loop_ _publ_author_name 'Shakuntala, K.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; 2,2-Dimethyl-N-(2-methylphenylsulfonyl)propanamide ; _journal_coeditor_code TK2712 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o536 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.158 _cell_angle_gamma 90.000 _cell_length_a 7.3827 _cell_length_b 21.9860 _cell_length_c 8.6060 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file tk2712Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SA84 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.81 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 13514.20 14233.16 194.78 o 2 0 0 2446.34 2477.12 17.01 o 3 0 0 3138.39 3110.56 20.91 o 4 0 0 177.62 217.13 4.07 o 5 0 0 811.82 818.44 9.55 o 6 0 0 476.42 436.22 7.87 o 7 0 0 20.03 22.73 1.23 o 8 0 0 76.78 77.16 2.49 o 1 1 0 1812.01 1826.28 41.25 o 2 1 0 902.50 856.04 4.13 o 3 1 0 259.94 332.29 18.49 o 4 1 0 0.45 2.66 0.43 o 5 1 0 239.62 234.58 4.99 o 6 1 0 43.80 44.59 1.41 o 7 1 0 175.73 162.81 4.34 o 8 1 0 23.43 20.27 1.03 o 0 2 0 86.77 77.48 1.00 o 1 2 0 1516.21 1486.71 54.11 o 2 2 0 1425.32 1440.78 8.36 o 3 2 0 17.51 35.26 0.76 o 4 2 0 6.90 6.78 0.58 o 5 2 0 12.70 6.50 0.80 o 6 2 0 46.27 49.84 1.53 o 7 2 0 0.11 0.68 1.61 o 8 2 0 0.01 0.50 1.03 o 1 3 0 16850.41 14708.56 3959.75 o 2 3 0 4890.90 5228.57 56.33 o 3 3 0 2411.63 2229.49 9.32 o 4 3 0 467.32 443.98 5.96 o 5 3 0 6.22 5.20 0.70 o 6 3 0 47.81 46.73 1.56 o 7 3 0 276.58 276.41 6.48 o 8 3 0 77.46 82.37 2.52 o 0 4 0 16527.00 16632.67 104.36 o 1 4 0 1053.10 462.09 309.28 o 2 4 0 2594.43 2740.01 71.68 o 3 4 0 151.70 154.95 3.21 o 4 4 0 173.45 214.23 4.20 o 5 4 0 329.94 336.55 6.22 o 6 4 0 931.60 936.64 11.84 o 7 4 0 133.56 125.09 3.88 o 8 4 0 3.18 3.92 0.68 o 1 5 0 642.24 373.99 288.08 o 2 5 0 919.08 835.89 109.36 o 3 5 0 2101.03 2119.50 12.17 o 4 5 0 55.86 62.78 1.89 o 5 5 0 27.43 19.62 1.08 o 6 5 0 37.28 34.63 1.46 o 7 5 0 25.74 26.80 1.18 o 8 5 0 11.78 11.05 0.85 o 0 6 0 5661.08 5748.98 55.58 o 1 6 0 2249.83 1010.30 977.41 o 2 6 0 1.44 3.76 0.35 o 3 6 0 892.40 978.71 11.13 o 4 6 0 1387.79 1423.78 12.09 o 5 6 0 1167.23 1152.66 12.31 o 6 6 0 164.64 160.54 4.29 o 7 6 0 2.55 1.43 1.56 o 8 6 0 0.44 0.55 1.08 o 1 7 0 9.36 14.11 7.85 o 2 7 0 2643.39 1879.15 785.97 o 3 7 0 460.45 426.41 4.73 o 4 7 0 1.99 1.13 1.23 o 5 7 0 186.54 199.24 5.18 o 6 7 0 38.25 41.61 1.48 o 7 7 0 223.54 224.94 5.76 o 8 7 0 74.17 70.12 2.16 o 0 8 0 259.65 244.68 3.31 o 1 8 0 81.26 34.77 33.59 o 2 8 0 786.76 579.79 264.05 o 3 8 0 301.82 300.14 12.22 o 4 8 0 287.83 325.32 5.71 o 5 8 0 7.80 5.70 0.95 o 6 8 0 43.15 54.61 1.63 o 7 8 0 3.62 -0.25 1.86 o 8 8 0 6.80 5.87 0.73 o 1 9 0 2679.14 1473.24 1387.41 o 2 9 0 4192.63 2660.40 1772.16 o 3 9 0 797.98 730.08 56.13 o 4 9 0 345.77 327.74 6.00 o 5 9 0 81.79 72.55 2.21 o 6 9 0 256.95 279.36 6.60 o 7 9 0 244.57 238.79 5.79 o 8 9 0 37.52 38.81 1.11 o 0 10 0 1338.56 1390.68 9.98 o 1 10 0 469.01 281.62 184.09 o 2 10 0 0.17 0.36 0.71 o 3 10 0 5.27 8.64 4.58 o 4 10 0 19.52 20.29 1.05 o 5 10 0 209.79 229.89 5.79 o 6 10 0 91.06 87.67 2.59 o 7 10 0 0.45 0.35 1.48 o 8 10 0 14.47 13.18 0.73 o 1 11 0 310.29 242.35 127.37 o 2 11 0 309.38 199.81 138.62 o 3 11 0 356.42 287.26 39.37 o 4 11 0 0.33 -0.10 1.33 o 5 11 0 290.31 299.14 6.64 o 6 11 0 3.26 4.97 0.95 o 7 11 0 8.66 8.94 0.85 o 0 12 0 1498.97 1552.34 11.85 o 1 12 0 157.60 114.71 34.06 o 2 12 0 58.76 36.31 24.07 o 3 12 0 137.66 139.35 29.29 o 4 12 0 913.94 911.21 11.24 o 5 12 0 1083.95 1123.52 13.34 o 6 12 0 117.19 111.17 3.30 o 7 12 0 0.26 -0.10 1.41 o 1 13 0 660.27 636.35 115.70 o 2 13 0 757.71 516.13 338.90 o 3 13 0 167.56 121.51 31.39 o 4 13 0 369.54 351.04 6.96 o 5 13 0 208.73 221.72 6.04 o 6 13 0 16.97 20.64 1.13 o 7 13 0 104.56 95.86 3.02 o 0 14 0 1022.96 1096.96 10.70 o 1 14 0 0.89 2.42 1.09 o 2 14 0 107.10 46.46 35.56 o 3 14 0 299.34 256.57 66.08 o 4 14 0 182.40 182.32 5.25 o 5 14 0 2.75 2.03 0.95 o 6 14 0 7.92 7.56 0.95 o 7 14 0 36.16 33.00 1.23 o 1 15 0 12.62 15.16 1.05 o 2 15 0 434.34 245.90 163.25 o 3 15 0 1136.47 905.76 262.55 o 4 15 0 20.57 14.27 1.08 o 5 15 0 216.09 216.02 5.79 o 6 15 0 46.45 51.28 1.56 o 7 15 0 12.36 14.59 0.85 o 0 16 0 560.18 563.11 8.18 o 1 16 0 765.45 760.70 29.73 o 2 16 0 272.44 201.13 97.45 o 3 16 0 6.85 4.90 1.29 o 4 16 0 78.14 79.43 2.31 o 5 16 0 263.64 279.18 6.63 o 6 16 0 68.38 68.98 2.04 o 1 17 0 77.62 76.78 1.62 o 2 17 0 20.21 17.72 6.09 o 3 17 0 2.00 2.55 0.61 o 4 17 0 57.40 52.78 1.63 o 5 17 0 4.48 2.79 0.85 o 6 17 0 0.41 0.55 1.18 o 0 18 0 872.26 933.13 11.58 o 1 18 0 840.84 871.25 19.78 o 2 18 0 274.65 209.53 77.64 o 3 18 0 7.00 10.35 1.20 o 4 18 0 61.58 65.11 1.96 o 5 18 0 13.77 12.93 0.88 o 6 18 0 8.35 7.66 0.78 o 1 19 0 55.13 58.31 1.28 o 2 19 0 323.56 242.41 76.29 o 3 19 0 369.22 304.00 87.31 o 4 19 0 4.70 4.09 0.88 o 5 19 0 17.67 15.90 1.00 o 6 19 0 21.20 21.86 0.90 o 0 20 0 50.61 47.79 1.63 o 1 20 0 22.15 23.76 0.87 o 2 20 0 18.73 22.70 5.65 o 3 20 0 10.52 9.26 3.20 o 4 20 0 3.92 6.32 0.55 o 5 20 0 15.15 15.75 0.95 o 1 21 0 132.20 137.88 3.14 o 2 21 0 258.10 247.32 32.16 o 3 21 0 84.40 63.62 17.01 o 4 21 0 29.15 24.52 1.58 o 5 21 0 4.29 2.96 0.63 o 0 22 0 262.85 275.10 6.43 o 1 22 0 74.71 76.84 1.60 o 2 22 0 0.89 1.40 0.72 o 3 22 0 13.97 14.31 4.39 o 4 22 0 54.12 51.51 2.43 o 1 23 0 11.99 11.04 0.65 o 2 23 0 12.57 12.34 0.67 o 3 23 0 3.99 4.39 0.90 o 4 23 0 0.03 -0.35 0.71 o 0 24 0 4.22 4.09 0.73 o 1 24 0 30.20 29.47 0.84 o 2 24 0 3.17 2.42 0.90 o 3 24 0 30.90 28.85 2.94 o 1 25 0 99.30 102.49 2.02 o 2 25 0 73.98 69.08 1.49 o 0 26 0 0.07 -0.28 0.88 o 1 26 0 0.72 0.07 0.66 o -8 1 1 27.80 28.79 1.16 o -7 1 1 39.00 47.44 1.51 o -6 1 1 8.78 11.90 1.00 o -5 1 1 463.35 452.58 6.99 o -4 1 1 86.71 86.30 2.32 o -3 1 1 486.34 376.48 10.61 o -2 1 1 1497.20 1417.21 7.86 o -1 1 1 9402.68 9934.04 219.90 o 0 1 1 7744.17 7064.76 248.97 o 1 1 1 150.62 183.81 2.50 o 2 1 1 129.29 96.57 1.38 o 3 1 1 32.14 47.70 1.06 o 4 1 1 47.01 43.78 1.28 o 5 1 1 197.83 179.42 4.52 o 6 1 1 348.51 394.32 7.54 o 7 1 1 39.54 38.40 1.46 o 8 1 1 0.58 1.05 1.23 o -8 2 1 5.37 5.35 0.73 o -7 2 1 249.25 249.40 6.27 o -6 2 1 424.56 453.27 7.99 o -5 2 1 175.78 164.96 4.29 o -4 2 1 97.50 89.68 2.34 o -3 2 1 862.46 949.59 5.36 o -2 2 1 10007.22 10641.06 150.32 o -1 2 1 887.67 1025.12 4.03 o 0 2 1 1435.25 1405.78 29.55 o 1 2 1 3433.81 3528.62 51.39 o 2 2 1 937.43 872.94 4.48 o 3 2 1 29.94 50.16 0.99 o 4 2 1 2.21 1.98 0.45 o 5 2 1 183.24 185.38 4.67 o 6 2 1 0.13 0.13 1.71 o 7 2 1 44.56 56.00 1.71 o 8 2 1 40.93 44.21 1.33 o -8 3 1 0.09 -0.20 1.23 o -7 3 1 10.82 11.07 0.95 o -6 3 1 1.42 1.15 0.78 o -5 3 1 36.82 39.38 1.21 o -4 3 1 214.30 262.89 4.61 o -3 3 1 250.06 233.72 2.56 o -2 3 1 1035.22 1129.36 7.22 o -1 3 1 2712.19 2853.68 46.96 o 0 3 1 1091.52 1073.17 37.94 o 1 3 1 4905.79 4774.49 106.18 o 2 3 1 937.51 1025.26 5.03 o 3 3 1 2.70 7.20 0.44 o 4 3 1 11.06 18.08 0.78 o 5 3 1 228.60 246.55 5.41 o 6 3 1 386.71 384.95 7.50 o 7 3 1 25.55 28.11 1.18 o 8 3 1 5.57 4.72 0.73 o -8 4 1 51.72 55.17 1.71 o -7 4 1 64.80 65.29 2.01 o -6 4 1 235.69 276.53 6.27 o -5 4 1 304.47 281.74 5.73 o -4 4 1 307.77 338.66 5.34 o -3 4 1 798.02 837.18 5.18 o -2 4 1 569.66 541.32 3.45 o -1 4 1 793.43 750.11 6.48 o 0 4 1 266.11 250.36 12.48 o 1 4 1 0.10 0.81 0.32 o 2 4 1 2935.81 2871.69 45.37 o 3 4 1 1643.96 1578.85 21.00 o 4 4 1 17.90 6.30 0.58 o 5 4 1 70.58 66.04 1.96 o 6 4 1 109.04 104.44 3.20 o 7 4 1 65.20 70.72 2.21 o 8 4 1 31.43 28.80 1.08 o -8 5 1 10.10 11.62 0.88 o -7 5 1 60.42 69.25 1.99 o -6 5 1 7.57 7.23 1.05 o -5 5 1 763.84 755.49 9.58 o -4 5 1 1719.39 1868.49 13.96 o -3 5 1 461.65 433.39 7.85 o -2 5 1 177.59 161.91 6.04 o -1 5 1 584.01 494.48 80.12 o 0 5 1 2376.50 2167.60 75.26 o 1 5 1 3031.27 3183.95 117.50 o 2 5 1 502.09 575.27 5.18 o 3 5 1 70.29 44.63 1.56 o 4 5 1 0.92 1.68 0.50 o 5 5 1 410.40 406.71 7.18 o 6 5 1 189.25 207.32 5.68 o 7 5 1 69.61 72.09 2.19 o 8 5 1 31.85 33.47 1.13 o -8 6 1 22.28 23.81 1.03 o -7 6 1 20.74 19.82 1.18 o -6 6 1 244.15 226.18 5.89 o -5 6 1 557.01 561.80 8.39 o -4 6 1 128.16 152.11 3.81 o -3 6 1 128.33 133.53 2.13 o -2 6 1 1134.00 955.26 161.04 o -1 6 1 815.35 642.56 153.55 o 0 6 1 954.96 1026.35 28.12 o 1 6 1 650.52 588.62 27.51 o 2 6 1 152.55 175.79 6.51 o 3 6 1 473.05 502.24 14.61 o 4 6 1 27.93 27.64 0.98 o 5 6 1 82.11 67.32 1.96 o 6 6 1 194.61 182.50 5.30 o 7 6 1 0.00 -0.25 1.38 o 8 6 1 0.11 -0.25 1.08 o -8 7 1 60.44 58.81 1.69 o -7 7 1 104.22 103.78 3.22 o -6 7 1 5.05 7.66 0.93 o -5 7 1 1030.23 1058.12 11.86 o -4 7 1 737.46 749.14 8.69 o -3 7 1 12.85 9.77 0.43 o -2 7 1 554.78 463.03 128.96 o -1 7 1 21.36 25.70 9.37 o 0 7 1 381.62 361.81 12.69 o 1 7 1 757.44 687.16 39.57 o 2 7 1 1060.22 1112.19 45.83 o 3 7 1 36.57 40.77 0.85 o 4 7 1 238.62 239.33 4.94 o 5 7 1 4.29 6.80 0.83 o 6 7 1 2.14 0.68 0.83 o 7 7 1 54.89 56.67 1.71 o 8 7 1 40.17 38.23 1.18 o -8 8 1 41.45 48.01 1.51 o -7 8 1 185.18 203.16 5.55 o -6 8 1 151.03 158.85 4.36 o -5 8 1 427.05 409.58 7.43 o -4 8 1 47.55 52.95 1.58 o -3 8 1 516.30 506.18 8.46 o -2 8 1 34.28 27.43 12.39 o -1 8 1 104.52 83.34 29.44 o 0 8 1 597.46 518.54 3.60 o 1 8 1 1232.82 1306.68 105.11 o 2 8 1 3038.30 3229.56 328.29 o 3 8 1 725.84 744.75 20.23 o 4 8 1 377.08 399.79 6.54 o 5 8 1 280.98 279.73 6.21 o 6 8 1 9.00 7.38 0.95 o 7 8 1 73.66 83.78 2.39 o 8 8 1 52.24 58.25 1.74 o -8 9 1 0.33 -1.15 1.15 o -7 9 1 19.58 22.35 1.21 o -6 9 1 8.17 9.54 1.08 o -5 9 1 125.42 124.02 3.68 o -4 9 1 360.92 366.10 6.38 o -3 9 1 2.74 3.21 0.48 o -2 9 1 23.42 16.64 8.03 o -1 9 1 1101.68 734.16 319.30 o 0 9 1 67.14 55.05 1.47 o 1 9 1 4.07 7.54 0.37 o 2 9 1 49.82 54.71 14.88 o 3 9 1 31.01 49.05 1.03 o 4 9 1 9.99 12.85 0.93 o 5 9 1 1.33 2.03 0.75 o 6 9 1 0.88 1.63 0.68 o 7 9 1 49.51 46.28 1.48 o 8 9 1 2.64 1.73 0.60 o -8 10 1 7.04 8.31 0.70 o -7 10 1 252.85 257.80 5.97 o -6 10 1 201.11 211.06 5.76 o -5 10 1 6.72 6.73 1.00 o -4 10 1 26.49 27.56 1.16 o -3 10 1 17.22 15.80 2.52 o -2 10 1 920.45 567.35 396.04 o -1 10 1 173.70 108.90 38.55 o 0 10 1 185.16 180.72 3.32 o 1 10 1 148.03 193.24 13.61 o 2 10 1 577.32 499.53 75.07 o 3 10 1 313.33 318.98 4.63 o 4 10 1 159.15 184.26 4.74 o 5 10 1 32.66 29.82 1.18 o 6 10 1 3.69 5.92 0.80 o 7 10 1 2.09 -1.31 1.41 o -7 11 1 65.92 62.71 1.86 o -6 11 1 11.89 14.71 1.08 o -5 11 1 676.81 692.20 10.15 o -4 11 1 693.88 731.41 9.68 o -3 11 1 122.08 113.24 17.60 o -2 11 1 988.72 643.20 492.96 o -1 11 1 331.00 320.75 71.38 o 0 11 1 1314.18 1359.62 12.73 o 1 11 1 903.68 914.59 62.36 o 2 11 1 220.86 221.13 42.17 o 3 11 1 4.89 5.45 0.97 o 4 11 1 93.69 121.85 3.50 o 5 11 1 117.08 127.75 3.88 o 6 11 1 63.63 64.36 1.99 o 7 11 1 37.24 37.87 1.31 o -7 12 1 39.83 41.97 1.43 o -6 12 1 8.59 9.11 1.05 o -5 12 1 226.30 232.34 6.07 o -4 12 1 5.16 2.01 0.83 o -3 12 1 113.91 93.99 28.35 o -2 12 1 707.96 383.93 365.57 o -1 12 1 211.05 247.92 23.37 o 0 12 1 109.16 96.64 2.80 o 1 12 1 27.73 43.26 2.15 o 2 12 1 65.62 43.15 6.33 o 3 12 1 47.36 46.66 3.17 o 4 12 1 22.97 14.09 0.98 o 5 12 1 3.35 1.91 0.80 o 6 12 1 4.84 5.50 0.90 o 7 12 1 43.02 48.92 1.58 o -7 13 1 4.61 3.84 0.75 o -6 13 1 119.23 122.12 3.85 o -5 13 1 126.65 121.13 3.83 o -4 13 1 38.29 41.84 1.51 o -3 13 1 192.25 160.25 60.27 o -2 13 1 0.80 3.00 3.20 o -1 13 1 299.95 314.60 18.25 o 0 13 1 135.20 145.12 2.56 o 1 13 1 180.33 172.17 3.99 o 2 13 1 2.36 3.32 2.56 o 3 13 1 26.98 21.52 0.74 o 4 13 1 46.99 62.87 1.94 o 5 13 1 92.52 93.51 2.87 o 6 13 1 14.09 10.40 0.98 o 7 13 1 19.52 23.74 1.00 o -7 14 1 146.92 165.31 4.21 o -6 14 1 257.67 251.36 6.00 o -5 14 1 175.91 183.68 5.48 o -4 14 1 3.41 1.05 0.78 o -3 14 1 112.77 78.26 31.01 o -2 14 1 153.80 67.95 62.51 o -1 14 1 683.26 758.35 25.96 o 0 14 1 695.90 729.63 10.09 o 1 14 1 3.73 1.36 1.52 o 2 14 1 642.15 651.85 114.37 o 3 14 1 542.61 562.10 33.10 o 4 14 1 82.45 90.24 2.67 o 5 14 1 76.20 77.79 2.44 o 6 14 1 28.27 30.47 1.26 o 7 14 1 4.25 3.34 0.68 o -7 15 1 43.46 46.84 1.46 o -6 15 1 76.82 65.75 2.04 o -5 15 1 205.87 203.82 5.81 o -4 15 1 0.66 0.93 1.61 o -3 15 1 2.16 2.18 0.55 o -2 15 1 6.00 4.66 3.67 o -1 15 1 0.18 0.99 0.93 o 0 15 1 128.91 141.20 4.21 o 1 15 1 197.86 205.35 6.42 o 2 15 1 116.11 93.76 14.30 o 3 15 1 53.95 46.10 3.17 o 4 15 1 0.03 2.86 0.68 o 5 15 1 2.16 1.46 1.58 o 6 15 1 11.01 7.08 0.85 o 7 15 1 3.07 5.07 0.63 o -6 16 1 52.02 47.95 1.46 o -5 16 1 52.15 48.22 1.68 o -4 16 1 19.22 18.56 1.23 o -3 16 1 322.43 172.40 105.30 o -2 16 1 202.42 90.82 103.93 o -1 16 1 91.04 96.92 2.03 o 0 16 1 142.86 151.01 6.41 o 1 16 1 45.96 49.59 1.09 o 2 16 1 0.08 0.73 0.87 o 3 16 1 22.55 22.45 1.59 o 4 16 1 0.68 0.00 1.23 o 5 16 1 13.54 13.06 1.00 o 6 16 1 11.81 11.63 0.85 o -6 17 1 0.08 0.18 0.73 o -5 17 1 75.06 72.33 2.31 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