#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181063 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214336.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_2214336_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; N-(2,3-Dichlorophenyl)methanesulfonamide ; _journal_coeditor_code LW2022 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3086 _journal_volume 63 _journal_year 2007 _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 90.038 _cell_angle_gamma 90.000 _cell_length_a 11.1299 _cell_length_b 5.1365 _cell_length_c 16.9080 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8007 _cod_data_source_file lw2022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GM4 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.07 _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 3 0 0 2843.55 2424.63 45.28 o 4 0 0 1790.89 1549.25 12.10 o 5 0 0 3.79 1.81 0.65 o 6 0 0 3247.74 3009.09 22.86 o 7 0 0 1663.95 1403.88 11.12 o 8 0 0 1972.23 2301.43 691.51 o 9 0 0 268.44 408.67 7.44 o 10 0 0 154.12 201.88 6.23 o 11 0 0 419.16 571.55 16.53 o 12 0 0 103.69 131.76 12.63 o 13 0 0 55.08 61.24 4.31 o 1 1 0 1042.91 1043.39 11.96 o 2 1 0 361.09 359.40 12.76 o 3 1 0 1256.72 1179.20 59.74 o 4 1 0 838.29 975.83 53.07 o 5 1 0 381.88 348.32 3.10 o 6 1 0 657.95 664.03 30.26 o 7 1 0 40.60 32.14 2.08 o 8 1 0 5.07 5.50 1.22 o 9 1 0 36.52 26.12 5.30 o 10 1 0 185.99 184.19 4.17 o 11 1 0 0.05 2.13 1.85 o 12 1 0 9.60 13.23 5.58 o 13 1 0 19.76 15.26 3.57 o 0 2 0 64.82 46.44 1.64 o 1 2 0 814.38 735.39 8.84 o 2 2 0 459.94 438.51 8.31 o 3 2 0 1549.54 1544.18 31.89 o 4 2 0 1.24 1.76 0.64 o 5 2 0 521.92 508.62 3.56 o 6 2 0 225.98 193.40 4.50 o 7 2 0 876.47 846.02 11.73 o 8 2 0 1556.31 1545.89 20.51 o 9 2 0 3.47 2.13 1.17 o 10 2 0 55.94 54.68 2.32 o 11 2 0 35.05 35.11 2.90 o 12 2 0 8.44 7.47 2.74 o 13 2 0 0.36 2.72 2.69 o 1 3 0 345.19 336.70 2.61 o 2 3 0 749.54 808.79 16.66 o 3 3 0 1221.23 1178.82 25.04 o 4 3 0 785.62 701.37 6.06 o 5 3 0 248.08 240.28 3.10 o 6 3 0 21.27 17.38 1.47 o 7 3 0 4.54 1.25 1.11 o 8 3 0 269.22 250.39 6.34 o 9 3 0 0.08 0.75 1.06 o 10 3 0 30.86 23.67 1.93 o 11 3 0 101.51 85.67 4.26 o 12 3 0 132.22 114.32 12.91 o 0 4 0 3.54 2.40 0.86 o 1 4 0 79.69 82.58 1.92 o 2 4 0 39.34 40.96 1.59 o 3 4 0 91.30 78.99 1.98 o 4 4 0 48.77 40.28 2.50 o 5 4 0 57.25 47.38 2.05 o 6 4 0 1.10 1.64 1.07 o 7 4 0 148.79 152.82 2.71 o 8 4 0 0.04 2.50 1.35 o 9 4 0 1.16 3.39 1.57 o 10 4 0 25.99 29.55 3.62 o 1 5 0 194.80 215.24 5.09 o 2 5 0 84.96 86.70 2.27 o 3 5 0 0.04 0.73 0.94 o 4 5 0 369.82 430.93 6.17 o 5 5 0 395.13 481.16 10.89 o 6 5 0 44.97 45.73 3.55 o 7 5 0 185.38 216.19 5.28 o 8 5 0 0.24 0.40 1.68 o 0 6 0 3.17 5.08 2.21 o 1 6 0 3.18 5.41 2.46 o 2 6 0 24.11 31.26 3.76 o 3 6 0 13.10 11.66 3.47 o 4 6 0 25.29 29.02 3.94 o -13 1 1 39.98 43.51 3.90 o -12 1 1 58.42 59.40 4.98 o -11 1 1 195.45 250.62 33.31 o -10 1 1 912.54 1162.22 101.08 o -9 1 1 521.31 499.00 36.00 o -8 1 1 28.31 26.58 1.45 o -7 1 1 367.02 348.12 14.52 o -6 1 1 1014.58 1040.18 65.36 o -5 1 1 239.72 186.96 6.27 o -4 1 1 1080.16 1128.83 64.00 o -3 1 1 10083.08 8880.03 13.40 o -2 1 1 7109.89 6505.44 138.58 o -1 1 1 0.17 4.41 0.29 o 0 1 1 1082.84 1009.58 9.86 o 1 1 1 3910.55 3655.37 60.67 o 2 1 1 2083.89 1934.90 40.43 o 3 1 1 421.50 472.96 26.43 o 4 1 1 235.43 261.23 15.17 o 5 1 1 3508.36 3853.57 132.64 o 6 1 1 2160.04 2211.17 79.45 o 7 1 1 83.91 56.98 3.40 o 8 1 1 1280.93 1316.92 94.56 o 9 1 1 888.29 906.47 73.75 o 10 1 1 89.85 93.58 2.97 o 11 1 1 42.28 32.84 2.62 o 12 1 1 190.73 198.68 12.66 o 13 1 1 493.38 612.35 48.73 o -13 2 1 87.22 67.69 5.07 o -12 2 1 69.02 64.78 4.41 o -11 2 1 2.79 1.18 1.68 o -10 2 1 91.62 81.80 2.60 o -9 2 1 66.68 50.57 1.76 o -8 2 1 670.70 648.52 17.48 o -7 2 1 862.37 772.81 5.17 o -6 2 1 1540.79 1362.48 27.95 o -5 2 1 248.05 249.27 9.30 o -4 2 1 210.31 159.83 5.82 o -3 2 1 69.57 87.09 2.01 o -2 2 1 720.07 653.57 6.41 o -1 2 1 1.83 1.82 0.39 o 0 2 1 1892.83 1733.59 18.83 o 1 2 1 2632.46 2496.09 32.62 o 2 2 1 48.84 49.10 1.78 o 3 2 1 11.50 17.87 1.77 o 4 2 1 2442.74 2481.79 41.46 o 5 2 1 13.63 18.25 2.04 o 6 2 1 835.77 827.22 5.88 o 7 2 1 248.73 227.59 8.96 o 8 2 1 0.16 0.36 0.70 o 9 2 1 193.06 154.83 3.00 o 10 2 1 494.05 447.41 3.89 o 11 2 1 52.07 40.45 2.69 o 12 2 1 17.38 13.85 2.75 o 13 2 1 26.79 21.52 4.04 o -12 3 1 1.00 1.17 2.26 o -11 3 1 131.69 123.14 4.09 o -10 3 1 69.48 70.14 2.56 o -9 3 1 91.16 74.84 2.15 o -8 3 1 114.97 95.15 4.39 o -7 3 1 160.82 143.25 2.78 o -6 3 1 3.40 2.67 0.98 o -5 3 1 0.69 0.00 0.81 o -4 3 1 17.31 19.19 1.24 o -3 3 1 9.38 8.62 0.84 o -2 3 1 871.16 873.80 6.33 o -1 3 1 978.75 979.73 17.15 o 0 3 1 52.15 50.94 1.02 o 1 3 1 382.95 346.11 3.27 o 2 3 1 4.32 2.71 0.55 o 3 3 1 950.64 837.75 6.96 o 4 3 1 73.85 67.94 2.35 o 5 3 1 2660.32 2766.20 52.25 o 6 3 1 183.85 178.85 3.71 o 7 3 1 207.85 193.39 3.04 o 8 3 1 60.32 53.55 2.72 o 9 3 1 47.32 39.00 1.90 o 10 3 1 0.76 0.76 1.32 o 11 3 1 36.67 27.36 2.43 o 12 3 1 30.26 24.48 4.12 o -10 4 1 23.78 20.47 2.65 o -9 4 1 39.40 32.23 2.44 o -8 4 1 12.21 11.55 1.89 o -7 4 1 519.03 582.76 9.51 o -6 4 1 408.26 446.77 4.86 o -5 4 1 172.62 171.41 4.33 o -4 4 1 132.05 113.89 3.37 o -3 4 1 102.38 96.46 2.20 o -2 4 1 63.76 65.41 1.82 o -1 4 1 10.34 6.23 0.73 o 0 4 1 0.22 0.71 0.45 o 1 4 1 524.86 575.42 9.93 o 2 4 1 1695.61 1907.58 42.07 o 3 4 1 10.42 14.22 3.83 o 4 4 1 1120.19 1230.38 8.52 o 5 4 1 79.76 73.64 2.59 o 6 4 1 177.10 183.20 4.89 o 7 4 1 0.11 1.97 1.30 o 8 4 1 388.00 411.45 5.55 o 9 4 1 36.48 41.42 3.75 o 10 4 1 1.72 1.61 1.91 o -8 5 1 22.07 21.48 2.86 o -7 5 1 5.57 3.21 2.47 o -6 5 1 11.71 7.81 1.65 o -5 5 1 2.12 2.76 1.82 o -4 5 1 9.59 8.95 1.84 o -3 5 1 0.11 1.12 1.08 o -2 5 1 7.73 5.90 1.27 o -1 5 1 22.92 21.24 1.39 o 0 5 1 37.06 41.58 1.59 o 1 5 1 0.07 0.48 0.79 o 2 5 1 12.28 8.23 1.33 o 3 5 1 0.07 -0.62 1.23 o 4 5 1 7.54 7.17 2.24 o 5 5 1 62.04 65.32 4.30 o 6 5 1 0.11 4.08 2.73 o 7 5 1 1.79 2.09 2.71 o 8 5 1 19.04 15.67 3.12 o -4 6 1 29.41 30.72 3.54 o -3 6 1 10.64 8.99 2.49 o -2 6 1 29.70 27.98 2.93 o -1 6 1 184.72 251.10 14.19 o 0 6 1 55.84 63.33 2.98 o 1 6 1 210.98 288.47 5.28 o 2 6 1 63.93 86.98 4.76 o 3 6 1 0.36 2.72 2.64 o 4 6 1 47.29 56.00 4.88 o -13 0 2 286.21 348.85 22.02 o -12 0 2 651.41 861.03 74.37 o -11 0 2 24.78 25.81 2.98 o -10 0 2 287.78 376.67 21.51 o -9 0 2 28.58 36.78 2.76 o -8 0 2 1080.06 1550.56 71.22 o -7 0 2 26.12 55.62 10.49 o -6 0 2 4652.97 4387.07 47.46 o -5 0 2 5545.61 5475.53 69.81 o -4 0 2 1365.90 1447.37 45.93 o -3 0 2 8.83 13.22 0.97 o -2 0 2 1932.14 2291.82 146.05 o 2 0 2 1.71 7.22 0.91 o 3 0 2 10432.06 10638.93 299.39 o 4 0 2 3490.15 3555.85 104.97 o 5 0 2 23.53 35.14 1.02 o 6 0 2 4026.68 3876.42 38.41 o 7 0 2 12.93 13.50 0.99 o 8 0 2 753.00 684.33 4.51 o 9 0 2 22.75 17.17 2.48 o 10 0 2 2251.71 3502.14 20.70 o 11 0 2 606.49 854.91 11.36 o 12 0 2 18.05 14.97 3.23 o 13 0 2 114.13 118.38 17.58 o -13 1 2 0.58 1.29 1.38 o -12 1 2 0.14 0.32 1.28 o -11 1 2 191.62 198.29 19.79 o -10 1 2 51.88 75.36 20.59 o -9 1 2 1215.76 1227.51 95.33 o -8 1 2 95.52 78.75 4.09 o -7 1 2 112.65 83.01 2.29 o -6 1 2 394.73 389.28 5.32 o -5 1 2 716.59 705.08 40.89 o -4 1 2 1574.19 1684.92 74.47 o -3 1 2 3257.69 3192.90 19.43 o -2 1 2 765.67 708.85 6.36 o -1 1 2 664.68 635.89 6.57 o 0 1 2 3148.92 3032.45 67.15 o 1 1 2 1791.09 1634.83 14.36 o 2 1 2 1785.06 1788.73 16.01 o 3 1 2 1565.91 1526.01 6.93 o 4 1 2 977.10 1230.46 80.51 o 5 1 2 91.83 107.35 5.14 o 6 1 2 292.92 323.15 12.82 o 7 1 2 1161.06 1173.76 57.17 o 8 1 2 376.33 399.96 41.46 o 9 1 2 314.79 297.03 23.13 o 10 1 2 1.27 0.46 0.93 o 11 1 2 0.86 0.97 1.29 o 12 1 2 6.23 12.33 3.08 o 13 1 2 81.34 93.63 14.27 o -13 2 2 235.79 248.86 23.05 o -12 2 2 155.93 150.07 4.76 o -11 2 2 18.93 12.30 3.06 o -10 2 2 1.20 0.14 1.03 o -9 2 2 19.03 10.83 1.29 o -8 2 2 264.71 245.57 2.98 o -7 2 2 87.51 82.51 2.25 o -6 2 2 627.71 585.93 8.23 o -5 2 2 3523.38 3513.25 27.06 o -4 2 2 1216.58 1190.49 6.59 o -3 2 2 336.72 298.50 3.31 o -2 2 2 19.61 11.22 0.73 o -1 2 2 12.53 11.49 0.64 o 0 2 2 100.56 103.83 1.38 o 1 2 2 938.21 969.09 17.15 o 2 2 2 5344.29 5170.01 128.97 o 3 2 2 2893.89 2681.47 16.03 o 4 2 2 223.89 265.45 7.13 o 5 2 2 587.52 547.62 3.88 o 6 2 2 567.14 556.27 5.74 o 7 2 2 36.63 31.12 1.53 o 8 2 2 211.07 177.72 2.70 o 9 2 2 165.19 143.07 2.59 o 10 2 2 28.65 25.33 2.36 o 11 2 2 105.94 110.42 4.23 o 12 2 2 10.99 6.92 2.24 o 13 2 2 109.56 99.30 4.79 o -12 3 2 0.01 1.56 1.69 o -11 3 2 10.78 7.06 2.15 o -10 3 2 84.66 74.77 2.36 o -9 3 2 82.80 69.69 2.50 o -8 3 2 667.73 682.62 5.80 o -7 3 2 107.79 105.59 2.59 o -6 3 2 784.76 766.10 10.08 o -5 3 2 24.91 20.74 1.53 o -4 3 2 47.94 36.70 1.35 o -3 3 2 453.72 464.53 2.40 o -2 3 2 549.28 540.11 7.24 o -1 3 2 1417.50 1459.72 26.62 o 0 3 2 494.72 455.38 6.47 o 1 3 2 48.59 41.53 1.37 o 2 3 2 161.16 138.39 1.66 o 3 3 2 592.56 547.07 4.10 o 4 3 2 163.37 129.59 1.79 o 5 3 2 4.03 3.10 1.32 o 6 3 2 375.46 345.55 12.45 o 7 3 2 831.40 786.63 7.06 o 8 3 2 75.57 65.65 2.01 o 9 3 2 123.68 109.20 3.77 o 10 3 2 60.76 51.15 2.33 o 11 3 2 6.51 3.01 1.97 o 12 3 2 0.58 2.76 2.29 o -10 4 2 1.81 1.35 1.46 o -9 4 2 36.16 36.47 2.63 o -8 4 2 2.70 1.60 0.96 o -7 4 2 82.52 90.40 2.54 o -6 4 2 86.91 78.60 2.35 o -5 4 2 98.99 96.57 2.74 o -4 4 2 335.94 365.30 6.67 o -3 4 2 18.53 16.65 2.05 o -2 4 2 429.27 425.93 8.37 o -1 4 2 0.85 1.67 0.55 o 0 4 2 644.01 696.11 10.18 o 1 4 2 0.27 0.70 0.52 o 2 4 2 183.87 196.87 9.61 o 3 4 2 6.14 5.40 1.21 o 4 4 2 5.43 4.28 1.43 o 5 4 2 0.04 0.51 0.94 o 6 4 2 108.51 102.60 2.72 o 7 4 2 59.99 55.40 3.55 o 8 4 2 15.86 10.42 2.76 o 9 4 2 56.24 53.48 3.58 o 10 4 2 24.89 21.38 3.40 o -8 5 2 81.00 90.67 4.48 o -7 5 2 35.02 30.57 2.70 o -6 5 2 24.46 27.97 2.51 o -5 5 2 141.60 155.81 4.23 o -4 5 2 64.68 58.85 2.76 o -3 5 2 171.07 188.88 7.84 o -2 5 2 208.46 254.59 8.54 o -1 5 2 769.27 978.11 16.45 o 0 5 2 338.76 428.60 11.09 o 1 5 2 509.63 647.88 10.53 o 2 5 2 267.50 307.36 3.93 o 3 5 2 54.06 52.22 3.22 o 4 5 2 107.03 104.81 3.79 o 5 5 2 60.37 68.81 3.91 o 6 5 2 242.07 299.72 5.81 o 7 5 2 34.47 34.99 6.42 o 8 5 2 0.20 0.85 2.01 o -4 6 2 20.61 27.39 3.80 o -3 6 2 22.66 28.29 5.32 o -2 6 2 51.34 59.50 4.37 o -1 6 2 44.58 52.80 4.26 o 0 6 2 29.46 37.09 2.87 o 1 6 2 50.45 55.65 4.16 o 2 6 2 64.95 75.31 4.66 o 3 6 2 8.40 9.31 2.91 o 4 6 2 17.01 16.76 4.51 o -13 1 3 9.14 5.99 1.95 o -12 1 3 0.04 1.04 1.28 o -11 1 3 18.60 28.91 3.30 o -10 1 3 77.01 85.88 4.47 o -9 1 3 280.86 280.63 21.00 o -8 1 3 1463.64 1574.89 104.44 o -7 1 3 787.25 744.35 16.43 o -6 1 3 316.30 315.02 8.30 o -5 1 3 166.58 162.13 10.15 o -4 1 3 737.96 645.61 3.95 o -3 1 3 111.63 122.85 3.85 o -2 1 3 111.44 116.29 3.09 o -1 1 3 20.45 14.46 0.59 o 0 1 3 28925.12 24087.00 893.27 o 1 1 3 4902.09 4719.46 89.19 o 2 1 3 1204.54 1272.97 20.41 o 3 1 3 4075.73 3918.95 8.44 o 4 1 3 92.53 90.16 3.31 o 5 1 3 532.12 627.50 27.78 o 6 1 3 317.82 382.04 15.07 o 7 1 3 1454.79 1502.61 49.55 o 8 1 3 2502.36 2660.34 216.63 o 9 1 3 32.11 26.00 3.13 o 10 1 3 248.46 277.86 5.35 o 11 1 3 176.76 204.92 6.45 o 12 1 3 28.52 33.93 4.35 o 13 1 3 36.66 40.74 6.83 o -13 2 3 6.29 8.56 3.49 o -12 2 3 329.84 328.61 22.86 o -11 2 3 189.93 158.18 3.87 o -10 2 3 16.23 13.33 1.62 o -9 2 3 220.58 185.59 2.65 o -8 2 3 105.34 96.53 2.06 o -7 2 3 1.59 2.29 1.06 o -6 2 3 686.87 711.28 4.59 o -5 2 3 166.76 172.65 3.53 o -4 2 3 22.15 28.00 0.98 o -3 2 3 953.23 796.57 22.71 o -2 2 3 3521.48 3340.58 76.52 o -1 2 3 3972.29 3707.61 75.71 o 0 2 3 2960.72 2695.46 23.15 o 1 2 3 56.96 65.63 1.18 o 2 2 3 194.77 154.61 3.30 o 3 2 3 347.01 286.92 5.68 o 4 2 3 673.35 510.97 5.08 o 5 2 3 98.67 101.92 4.71 o 6 2 3 72.15 58.77 4.74 o 7 2 3 288.98 257.46 3.63 o 8 2 3 78.27 63.95 1.80 o 9 2 3 41.30 34.83 1.80 o 10 2 3 141.10 109.87 2.52 o 11 2 3 22.53 16.35 2.02 o 12 2 3 1.76 3.69 1.89 o 13 2 3 18.94 17.49 6.53 o -12 3 3 21.52 21.93 3.74 o -11 3 3 5.65 4.08 1.59 o -10 3 3 0.72 1.84 1.26 o -9 3 3 54.09 45.38 2.11 o -8 3 3 57.99 60.70 2.69 o -7 3 3 1586.32 1752.81 8.59 o -6 3 3 0.53 3.54 1.21 o -5 3 3 1507.69 1538.14 24.12 o -4 3 3 165.88 170.42 2.65 o -3 3 3 1622.64 1558.45 33.63 o -2 3 3 8.50 8.21 0.79 o -1 3 3 2131.46 2139.43 54.46 o 0 3 3 3.92 2.22 0.51 o 1 3 3 123.47 119.77 1.84 o 2 3 3 7.64 5.62 0.74 o 3 3 3 42.29 44.96 2.35 o 4 3 3 160.04 131.83 1.87 o 5 3 3 0.08 0.64 0.68 o 6 3 3 30.70 27.54 1.70 o 7 3 3 1.34 1.79 0.84 o 8 3 3 97.41 99.13 2.52 o 9 3 3 81.58 81.95 3.42 o 10 3 3 19.79 13.10 2.95 o 11 3 3 190.85 196.68 5.06 o 12 3 3 0.81 1.81 2.13 o -10 4 3 73.68 71.31 3.20 o -9 4 3 62.82 61.54 2.74 o -8 4 3 17.36 17.16 1.91 o -7 4 3 26.86 21.55 2.02 o -6 4 3 280.59 280.78 5.66 o -5 4 3 47.24 51.90 3.06 o -4 4 3 1630.04 1947.31 11.33 o -3 4 3 542.64 587.54 12.67 o -2 4 3 0.50 1.06 0.65 o -1 4 3 11.86 12.27 1.11 o 0 4 3 0.10 0.36 0.50 o 1 4 3 188.60 189.68 3.98 o 2 4 3 20.46 21.31 1.57 o 3 4 3 52.47 56.54 1.74 o 4 4 3 259.80 252.79 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