#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229360.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_2229360_Fobs loop_ _publ_author_name 'Shakuntala, K.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; N-(2-Chlorophenylsulfonyl)-2-methylpropanamide ; _journal_coeditor_code DS2091 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o595 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.740 _cell_angle_beta 104.220 _cell_angle_gamma 108.750 _cell_length_a 8.3650 _cell_length_b 8.7190 _cell_length_c 9.1430 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file ds2091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SA90 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.35 _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' 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 2654.05 2613.92 13.00 o 3 0 0 131.75 114.95 0.78 o 4 0 0 531.66 544.96 1.96 o 5 0 0 39.73 33.86 0.62 o 6 0 0 455.75 424.18 2.20 o 7 0 0 2.86 3.36 0.51 o 8 0 0 0.71 0.91 0.56 o 9 0 0 20.24 20.94 0.91 o -9 1 0 12.39 10.57 0.73 o -8 1 0 0.61 0.12 0.57 o -7 1 0 87.42 79.13 1.11 o -6 1 0 1.06 0.83 0.37 o -5 1 0 156.95 122.26 1.06 o -4 1 0 65.77 67.16 0.72 o -3 1 0 1219.61 1221.58 2.77 o -2 1 0 149.12 148.97 2.60 o -1 1 0 4345.42 3986.76 12.77 o 1 1 0 416.23 482.54 1.00 o 2 1 0 920.36 951.35 7.37 o 3 1 0 235.80 260.83 1.74 o 4 1 0 64.02 67.53 0.75 o 5 1 0 218.25 227.49 1.51 o 6 1 0 54.33 61.24 0.96 o 7 1 0 89.81 101.10 1.35 o 8 1 0 48.98 47.67 1.04 o 9 1 0 1.15 1.99 0.68 o -9 2 0 48.72 49.83 1.10 o -8 2 0 1.94 2.47 0.48 o -7 2 0 11.25 10.97 0.53 o -6 2 0 2.82 1.93 0.36 o -5 2 0 126.26 118.04 1.02 o -4 2 0 1311.96 1332.44 14.09 o -3 2 0 32.22 25.81 4.03 o -2 2 0 1369.63 1397.30 3.67 o -1 2 0 92.20 91.12 0.53 o 0 2 0 849.42 975.06 2.19 o 1 2 0 929.36 938.82 2.72 o 2 2 0 627.27 580.33 6.27 o 3 2 0 221.41 211.76 1.84 o 4 2 0 108.31 103.84 1.88 o 5 2 0 22.23 18.29 1.03 o 6 2 0 37.19 32.75 0.77 o 7 2 0 52.16 54.27 1.04 o 8 2 0 61.45 67.33 1.26 o -10 3 0 47.68 46.58 1.11 o -9 3 0 0.23 1.13 0.57 o -8 3 0 31.84 34.40 0.84 o -7 3 0 37.15 36.16 0.78 o -6 3 0 39.90 34.55 0.68 o -5 3 0 28.62 29.29 0.57 o -4 3 0 13.85 15.33 3.31 o -3 3 0 502.55 504.08 1.14 o -2 3 0 282.16 264.31 0.74 o -1 3 0 285.64 326.25 1.45 o 0 3 0 565.73 628.00 1.22 o 1 3 0 22.75 27.83 0.53 o 2 3 0 1142.27 1125.24 4.87 o 3 3 0 24.76 31.39 1.22 o 4 3 0 652.71 653.47 1.85 o 5 3 0 142.17 147.72 5.49 o 6 3 0 4.95 5.50 0.50 o 7 3 0 24.27 26.87 0.86 o 8 3 0 68.13 76.17 1.38 o -10 4 0 2.60 4.09 0.68 o -9 4 0 14.24 16.05 0.74 o -8 4 0 7.07 7.19 0.56 o -7 4 0 4.95 5.95 0.50 o -6 4 0 3.26 3.00 0.29 o -5 4 0 0.16 0.60 0.20 o -4 4 0 10.40 13.63 0.27 o -3 4 0 679.09 653.99 2.00 o -2 4 0 458.79 485.90 1.96 o -1 4 0 912.55 972.88 2.74 o 0 4 0 1.20 0.49 0.12 o 1 4 0 94.04 114.72 2.68 o 2 4 0 0.44 1.72 0.15 o 3 4 0 239.06 239.40 1.40 o 4 4 0 329.73 317.96 1.10 o 5 4 0 27.56 25.78 0.72 o 6 4 0 4.02 3.69 0.42 o 7 4 0 8.56 8.75 0.64 o -10 5 0 3.85 4.41 0.69 o -9 5 0 0.07 0.25 0.59 o -8 5 0 0.72 0.99 0.50 o -7 5 0 197.08 221.70 10.83 o -6 5 0 55.96 55.41 0.85 o -5 5 0 67.38 68.71 0.59 o -4 5 0 25.32 25.19 0.42 o -3 5 0 24.85 24.96 0.32 o -2 5 0 665.09 687.93 2.56 o -1 5 0 938.27 1016.38 2.34 o 0 5 0 415.54 479.86 4.10 o 1 5 0 2.98 1.71 0.12 o 2 5 0 112.64 104.01 1.30 o 3 5 0 15.10 15.10 0.37 o 4 5 0 253.88 214.11 24.91 o 5 5 0 57.83 56.88 1.20 o 6 5 0 41.33 41.17 1.14 o -9 6 0 3.92 4.39 0.62 o -8 6 0 40.56 38.74 1.97 o -7 6 0 51.69 52.77 3.29 o -6 6 0 46.68 43.70 0.65 o -5 6 0 1.66 1.71 0.46 o -4 6 0 0.39 0.97 0.26 o -3 6 0 246.41 253.80 0.84 o -2 6 0 437.32 446.52 7.39 o -1 6 0 93.91 102.75 1.43 o 0 6 0 92.83 83.32 0.68 o 1 6 0 68.87 55.93 5.39 o 2 6 0 121.07 112.61 3.45 o 3 6 0 67.56 67.00 1.66 o 4 6 0 54.48 51.40 1.06 o 5 6 0 13.66 14.21 0.81 o 6 6 0 43.32 44.91 1.28 o -9 7 0 16.62 17.03 0.69 o -8 7 0 64.34 62.19 2.49 o -7 7 0 17.27 16.54 0.76 o -6 7 0 44.51 40.45 0.89 o -5 7 0 96.55 85.75 1.53 o -4 7 0 49.88 54.51 0.64 o -3 7 0 28.55 26.86 0.66 o -2 7 0 46.99 48.79 1.79 o -1 7 0 239.47 249.53 2.92 o 0 7 0 54.25 50.53 0.96 o 1 7 0 49.74 49.50 1.00 o 2 7 0 17.45 16.46 1.14 o 3 7 0 2.21 2.29 0.40 o 4 7 0 0.07 0.34 0.59 o 5 7 0 5.77 4.57 0.76 o -9 8 0 15.81 15.88 0.57 o -8 8 0 4.46 4.78 0.45 o -7 8 0 22.61 20.90 1.25 o -6 8 0 55.53 53.84 1.81 o -5 8 0 48.66 40.40 5.75 o -4 8 0 132.92 140.07 1.34 o -3 8 0 340.93 341.56 2.01 o -2 8 0 1.17 0.37 0.84 o -1 8 0 9.56 7.97 0.62 o 0 8 0 71.02 66.29 1.17 o 1 8 0 27.34 26.01 0.88 o 2 8 0 9.56 9.81 0.49 o 3 8 0 1.69 2.29 0.53 o -8 9 0 25.11 19.11 4.12 o -7 9 0 0.56 0.85 0.62 o -6 9 0 15.18 13.95 0.75 o -5 9 0 16.13 16.37 0.77 o -4 9 0 59.30 56.84 0.78 o -3 9 0 81.74 89.98 2.39 o -2 9 0 41.48 39.95 3.59 o -1 9 0 6.98 4.73 0.63 o 0 9 0 3.57 3.10 0.68 o 1 9 0 40.87 39.99 0.94 o 2 9 0 4.00 4.07 0.48 o -6 10 0 0.18 0.00 0.70 o -5 10 0 2.44 2.44 0.59 o -4 10 0 47.89 44.83 6.47 o -3 10 0 69.08 74.54 2.05 o -2 10 0 0.84 0.38 0.69 o -1 10 0 48.78 55.05 1.31 o 0 10 0 62.49 65.32 1.44 o 0 -10 1 20.99 22.98 1.04 o 1 -10 1 7.83 8.32 0.78 o 2 -10 1 20.16 20.13 2.72 o 3 -10 1 157.14 165.81 1.83 o 4 -10 1 1.87 3.43 0.71 o 5 -10 1 19.39 20.70 0.87 o 6 -10 1 4.19 4.13 0.75 o -2 -9 1 61.13 63.44 1.46 o -1 -9 1 13.16 16.34 1.65 o 0 -9 1 154.96 155.69 1.80 o 1 -9 1 20.31 20.92 2.17 o 2 -9 1 5.83 8.75 0.65 o 3 -9 1 0.21 0.16 0.35 o 4 -9 1 62.97 64.84 1.18 o 5 -9 1 16.02 17.57 0.81 o 6 -9 1 5.68 5.16 0.63 o 7 -9 1 15.89 15.51 0.79 o -4 -8 1 0.14 -0.38 0.59 o -3 -8 1 2.51 2.23 0.56 o -2 -8 1 2.62 3.50 0.55 o -1 -8 1 53.25 53.45 1.12 o 0 -8 1 26.35 26.55 0.83 o 1 -8 1 50.49 43.97 1.65 o 2 -8 1 130.46 126.16 0.98 o 3 -8 1 3.05 3.68 0.85 o 4 -8 1 0.72 1.37 0.51 o 5 -8 1 56.10 53.98 1.05 o 6 -8 1 23.82 22.25 0.81 o 7 -8 1 22.25 21.64 0.88 o 8 -8 1 91.47 96.81 1.52 o -5 -7 1 10.79 12.60 0.86 o -4 -7 1 27.83 28.93 0.94 o -3 -7 1 0.01 0.26 0.49 o -2 -7 1 0.00 0.37 0.37 o -1 -7 1 0.85 3.43 0.56 o 0 -7 1 55.33 51.76 0.63 o 1 -7 1 488.47 469.52 9.52 o 2 -7 1 71.13 70.81 0.68 o 3 -7 1 14.02 14.50 3.09 o 4 -7 1 66.99 53.59 8.81 o 5 -7 1 37.93 36.49 0.86 o 6 -7 1 59.04 58.86 1.06 o 7 -7 1 251.90 268.93 2.17 o 8 -7 1 21.02 21.31 0.82 o 9 -7 1 12.98 14.48 0.88 o -6 -6 1 1.58 2.46 0.71 o -5 -6 1 6.24 5.86 0.68 o -4 -6 1 6.72 6.06 0.58 o -3 -6 1 18.90 18.06 0.71 o -2 -6 1 114.65 108.92 2.20 o -1 -6 1 0.32 -0.01 0.25 o 0 -6 1 243.47 259.94 2.10 o 1 -6 1 16.01 17.25 0.39 o 2 -6 1 341.66 336.08 4.15 o 3 -6 1 15.57 17.43 0.35 o 4 -6 1 117.70 114.57 0.70 o 5 -6 1 39.09 36.34 0.52 o 6 -6 1 53.45 50.82 0.70 o 7 -6 1 0.02 -0.03 0.36 o 8 -6 1 56.78 57.28 0.80 o 9 -6 1 29.39 32.81 1.00 o -7 -5 1 0.62 2.53 0.82 o -6 -5 1 18.74 15.13 1.95 o -5 -5 1 39.67 39.64 1.57 o -4 -5 1 113.66 116.01 0.88 o -3 -5 1 934.25 904.59 5.61 o -2 -5 1 25.82 27.75 0.46 o -1 -5 1 288.04 273.79 3.50 o 0 -5 1 0.01 0.17 0.21 o 1 -5 1 443.59 456.57 6.04 o 2 -5 1 260.26 270.94 3.36 o 3 -5 1 323.64 320.53 1.25 o 4 -5 1 13.16 16.25 1.28 o 5 -5 1 1.62 1.09 0.24 o 6 -5 1 2.63 2.64 0.30 o 7 -5 1 60.78 61.02 0.71 o 8 -5 1 1.78 2.20 0.36 o 9 -5 1 22.57 25.94 0.91 o -7 -4 1 84.76 90.72 1.35 o -6 -4 1 51.66 52.52 1.47 o -5 -4 1 24.00 26.59 1.30 o -4 -4 1 223.42 225.89 3.44 o -3 -4 1 373.32 363.20 2.28 o -2 -4 1 88.67 76.07 0.46 o -1 -4 1 432.43 424.81 2.63 o 0 -4 1 1199.18 1299.10 5.79 o 1 -4 1 701.07 794.57 3.90 o 2 -4 1 488.18 469.55 8.30 o 3 -4 1 535.27 539.83 2.95 o 4 -4 1 8.68 7.15 0.32 o 5 -4 1 0.69 1.41 0.23 o 6 -4 1 41.87 39.60 0.54 o 7 -4 1 4.28 3.81 0.34 o 8 -4 1 16.10 16.86 0.70 o 9 -4 1 13.60 15.69 0.80 o -8 -3 1 48.46 62.06 1.32 o -7 -3 1 0.04 0.08 0.56 o -6 -3 1 39.56 39.77 0.65 o -5 -3 1 0.18 -0.15 0.33 o -4 -3 1 26.15 26.35 0.63 o -3 -3 1 20.40 21.04 0.26 o -2 -3 1 422.20 409.45 1.10 o -1 -3 1 86.04 102.13 0.51 o 0 -3 1 232.47 285.51 3.63 o 1 -3 1 832.80 967.06 1.48 o 2 -3 1 1171.24 1192.00 2.12 o 3 -3 1 107.71 115.39 1.11 o 4 -3 1 368.04 340.79 3.53 o 5 -3 1 120.37 118.23 1.01 o 6 -3 1 70.67 68.53 1.93 o 7 -3 1 0.13 0.44 0.45 o 8 -3 1 10.44 10.41 0.61 o 9 -3 1 1.82 4.20 0.67 o -8 -2 1 11.52 12.93 0.78 o -7 -2 1 42.04 46.88 1.01 o -6 -2 1 19.58 19.40 0.66 o -5 -2 1 106.82 110.72 1.87 o -4 -2 1 24.69 24.61 0.38 o -3 -2 1 89.48 85.48 1.13 o -2 -2 1 154.85 160.98 1.44 o -1 -2 1 3378.34 3200.00 20.21 o 0 -2 1 2898.57 3030.44 9.34 o 1 -2 1 5223.39 5342.44 37.19 o 2 -2 1 315.40 364.24 0.88 o 3 -2 1 176.07 187.49 1.19 o 4 -2 1 160.60 164.90 1.28 o 5 -2 1 496.64 500.71 6.10 o 6 -2 1 34.44 33.08 0.73 o 7 -2 1 79.79 76.99 1.15 o 8 -2 1 23.76 24.58 0.83 o 9 -2 1 73.49 77.10 1.32 o -9 -1 1 9.36 9.49 0.79 o -8 -1 1 4.74 6.91 0.65 o -7 -1 1 15.54 12.41 0.64 o -6 -1 1 78.62 73.21 0.99 o -5 -1 1 12.35 8.35 0.43 o -4 -1 1 179.08 152.19 1.07 o -3 -1 1 1592.42 1677.76 11.59 o -2 -1 1 0.26 0.25 0.11 o -1 -1 1 15.34 18.01 0.18 o 0 -1 1 1429.72 1493.56 7.59 o 1 -1 1 138.29 157.63 0.78 o 2 -1 1 610.43 642.14 2.51 o 3 -1 1 173.42 203.13 0.68 o 4 -1 1 951.45 956.40 6.32 o 5 -1 1 44.82 41.46 0.71 o 6 -1 1 211.63 194.57 1.58 o 7 -1 1 100.84 94.72 1.27 o 8 -1 1 10.08 10.18 0.73 o 9 -1 1 2.23 4.06 0.69 o -9 0 1 0.00 0.12 0.61 o -8 0 1 58.70 56.67 1.04 o -7 0 1 0.06 0.06 0.46 o -6 0 1 0.65 0.83 0.39 o -5 0 1 128.12 136.79 1.12 o -4 0 1 1971.06 2184.00 3.90 o -3 0 1 1252.84 1374.16 2.63 o -2 0 1 5800.55 5097.25 166.31 o -1 0 1 753.88 790.51 4.52 o 1 0 1 2491.97 2484.20 26.50 o 2 0 1 983.40 916.06 1.99 o 3 0 1 1.50 0.60 0.23 o 4 0 1 151.59 145.62 1.09 o 5 0 1 94.00 88.73 1.00 o 6 0 1 94.03 83.20 1.10 o 7 0 1 28.87 25.54 0.80 o 8 0 1 69.39 73.09 1.25 o 9 0 1 12.52 14.30 0.86 o -9 1 1 52.81 47.56 3.26 o -8 1 1 2.35 3.64 0.56 o -7 1 1 0.09 -0.45 0.46 o -6 1 1 8.57 9.48 0.45 o -5 1 1 161.58 164.92 1.15 o -4 1 1 42.82 48.06 0.59 o -3 1 1 2524.59 2445.64 13.42 o -2 1 1 1647.42 1551.63 12.38 o -1 1 1 1370.43 1244.09 6.32 o 0 1 1 2275.26 2429.41 12.87 o 1 1 1 4652.81 4798.11 9.51 o 2 1 1 294.62 286.91 0.81 o 3 1 1 1062.40 1058.23 3.16 o 4 1 1 188.27 177.70 1.22 o 5 1 1 75.11 70.67 0.94 o 6 1 1 21.82 20.88 0.68 o 7 1 1 125.41 123.98 1.48 o 8 1 1 10.01 10.52 0.82 o -10 2 1 11.35 10.27 1.24 o -9 2 1 1.20 2.19 0.40 o -8 2 1 5.04 5.52 0.53 o -7 2 1 0.27 0.26 0.35 o -6 2 1 44.79 48.04 0.74 o -5 2 1 116.11 117.66 0.96 o -4 2 1 5.17 1.71 0.22 o -3 2 1 943.53 966.93 10.49 o -2 2 1 413.99 411.31 2.21 o -1 2 1 615.23 609.70 4.80 o 0 2 1 42.34 59.87 0.20 o 1 2 1 53.78 59.58 0.39 o 2 2 1 65.02 75.62 0.38 o 3 2 1 16.48 24.31 0.35 o 4 2 1 171.37 158.40 2.82 o 5 2 1 5.31 7.38 0.54 o 6 2 1 16.36 17.26 0.66 o 7 2 1 7.07 7.75 0.68 o 8 2 1 78.21 83.48 1.44 o -10 3 1 1.59 0.54 1.11 o -9 3 1 22.87 23.19 0.56 o -8 3 1 113.43 106.61 1.23 o -7 3 1 0.05 0.38 0.36 o -6 3 1 277.30 270.07 1.57 o -5 3 1 146.89 143.58 1.05 o -4 3 1 47.20 60.16 1.17 o -3 3 1 23.62 32.05 0.29 o -2 3 1 751.65 723.56 1.03 o -1 3 1 3.29 2.28 0.12 o 0 3 1 593.94 654.75 1.96 o 1 3 1 697.53 779.62 3.58 o 2 3 1 41.65 41.82 0.32 o 3 3 1 0.88 0.46 0.19 o 4 3 1 268.88 252.51 2.65 o 5 3 1 170.71 170.95 1.53 o 6 3 1 128.13 130.52 1.40 o 7 3 1 34.87 35.61 0.93 o -10 4 1 20.51 22.23 0.62 o -9 4 1 31.68 28.67 1.98 o -8 4 1 11.86 8.48 0.54 o -7 4 1 196.85 194.92 1.50 o -6 4 1 4.02 3.35 0.38 o -5 4 1 129.44 119.63 4.46 o -4 4 1 193.22 205.83 1.80 o -3 4 1 511.04 536.40 2.03 o -2 4 1 36.10 42.36 0.39 o -1 4 1 604.11 570.25 0.97 o 0 4 1 35.96 40.95 0.72 o 1 4 1 5.55 2.41 0.10 o 2 4 1 243.44 229.56 2.01 o 3 4 1 87.41 85.86 0.56 o 4 4 1 137.53 149.60 0.91 o 5 4 1 37.89 37.48 1.81 o 6 4 1 2.35 2.91 0.38 o 7 4 1 12.90 15.80 1.01 o -10 5 1 3.28 3.31 0.45 o -9 5 1 16.45 14.97 0.90 o -8 5 1 3.77 4.73 1.34 o -7 5 1 7.92 8.91 0.52 o -6 5 1 335.35 319.68 1.24 o -5 5 1 4.15 3.01 0.20 o -4 5 1 212.00 194.20 1.33 o -3 5 1 128.66 139.36 1.04 o -2 5 1 48.99 46.48 0.35 o -1 5 1 422.49 422.04 3.97 o 0 5 1 715.34 800.59 1.66 o 1 5 1 40.38 35.72 0.48 o 2 5 1 242.23 230.72 3.63 o 3 5 1 95.18 91.38 1.19 o 4 5 1 32.45 32.27 2.22 o 5 5 1 0.09 0.39 0.46 o 6 5 1 32.89 34.63 1.14 o -9 6 1 18.38 15.90 0.70 o -8 6 1 15.52 13.61 0.66 o -7 6 1 125.40 122.83 1.19 o -6 6 1 116.03 108.42 4.95 o -5 6 1 269.42 251.09 3.35 o -4 6 1 1030.68 999.75 8.25 o -3 6 1 0.60 0.89 0.20 o -2 6 1 12.48 11.51 0.35 o -1 6 1 390.04 412.36 3.55 o 0 6 1 469.92 478.77 9.55 o 1 6 1 63.30 67.58 6.05 o 2 6 1 257.22 255.07 3.14 o 3 6 1 7.13 7.94 0.32 o 4 6 1 1.31 1.54 0.58 o 5 6 1 29.55 25.34 1.01 o -9 7 1 11.48 14.26 0.67 o -8 7 1 6.43 5.30 0.53 o -7 7 1 36.02 35.74 1.59 o -6 7 1 48.24 43.02 0.82 o -5 7 1 96.95 92.17 1.76 o -4 7 1 13.15 11.37 0.35 o -3 7 1 278.47 281.11 1.36 o -2 7 1 11.34 11.15 0.46 o -1 7 1 137.01 120.59 6.35 o 0 7 1 17.11 15.24 1.75 o 1 7 1 434.11 419.49 2.63 o 2 7 1 0.13 0.13 0.35 o 3 7 1 52.58 52.57 0.79 o 4 7 1 0.94 1.21 0.54 o -9 8 1 0.35 0.18 0.48 o -8 8 1 58.71 56.64 3.79 o -7 8 1 22.72 19.73 0.99 o -6 8 1 7.78 7.84 0.38 o -5 8 1 50.99 48.32 0.89 o -4 8 1 267.25 268.03 1.94 o -3 8 1 8.22 9.80 0.47 o -2 8 1 221.43 230.51 2.51 o -1 8 1 0.28 -0.55 0.58 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