#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/67/2226730.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_2226730_Fobs loop_ _publ_author_name 'Akkurt, Mehmet' 'Yal\,c\?in, \,Serife P\?inar' 'T\"urkmen, Hasan' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 2-Chloro-N-(4-sulfamoylphenyl)acetamide ; _journal_coeditor_code XU2770 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1596 _journal_volume 66 _journal_year 2010 _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 90.907 _cell_angle_gamma 90.000 _cell_length_a 4.7870 _cell_length_b 14.1868 _cell_length_c 16.0158 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file xu2770Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M1H1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.27 _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 6593.26 6239.52 323.39 o 2 0 0 3387.38 3749.93 61.40 o 3 0 0 3.23 2.97 1.53 o 4 0 0 19.94 21.07 1.68 o 5 0 0 5.66 4.87 1.79 o 6 0 0 67.33 71.23 2.53 o 1 1 0 2355.59 2502.83 32.27 o 2 1 0 2245.97 2249.70 17.50 o 3 1 0 733.19 709.54 3.87 o 4 1 0 76.05 72.99 1.44 o 5 1 0 25.72 22.91 1.37 o 6 1 0 6.14 7.48 1.65 o 0 2 0 3943.40 4182.80 43.98 o 1 2 0 708.84 728.01 12.21 o 2 2 0 864.37 988.51 8.94 o 3 2 0 143.45 156.21 1.33 o 4 2 0 24.18 21.18 1.22 o 5 2 0 11.91 17.26 1.35 o 1 3 0 3121.28 3026.20 30.17 o 2 3 0 263.27 280.37 3.42 o 3 3 0 147.93 127.16 1.28 o 4 3 0 12.48 12.26 1.25 o 5 3 0 89.75 107.45 2.08 o 0 4 0 3.33 7.10 1.55 o 1 4 0 272.76 308.15 1.89 o 2 4 0 179.06 151.92 1.37 o 3 4 0 26.47 36.27 1.13 o 4 4 0 18.68 18.87 1.28 o 5 4 0 73.43 81.41 1.53 o 1 5 0 217.42 211.42 1.63 o 2 5 0 598.94 550.61 5.58 o 3 5 0 647.14 656.78 4.81 o 4 5 0 178.10 173.99 1.68 o 5 5 0 16.99 17.46 1.40 o 0 6 0 369.43 385.57 4.41 o 1 6 0 358.31 326.26 1.97 o 2 6 0 323.03 286.97 3.07 o 3 6 0 29.15 29.13 1.13 o 4 6 0 195.40 189.91 1.58 o 5 6 0 67.95 62.15 2.52 o 1 7 0 2144.85 2144.68 15.51 o 2 7 0 200.89 200.23 2.25 o 3 7 0 190.60 202.88 2.71 o 4 7 0 125.95 131.34 1.59 o 5 7 0 8.20 8.19 1.50 o 0 8 0 44.55 35.08 1.50 o 1 8 0 698.72 742.45 5.76 o 2 8 0 2.49 2.60 0.99 o 3 8 0 407.48 423.34 4.94 o 4 8 0 112.82 104.18 1.51 o 5 8 0 6.65 6.44 1.55 o 1 9 0 488.69 491.12 6.84 o 2 9 0 0.04 1.77 1.11 o 3 9 0 3.36 4.59 1.20 o 4 9 0 7.82 8.24 1.41 o 5 9 0 3.88 5.09 1.59 o 0 10 0 0.19 2.46 1.37 o 1 10 0 536.77 537.18 5.29 o 2 10 0 65.46 58.81 1.68 o 3 10 0 85.22 85.51 2.31 o 4 10 0 0.13 2.80 1.46 o 1 11 0 477.07 450.80 5.19 o 2 11 0 59.36 54.18 1.19 o 3 11 0 25.88 30.53 1.44 o 4 11 0 46.75 50.11 1.57 o 0 12 0 1330.42 1328.59 38.40 o 1 12 0 227.69 249.18 3.91 o 2 12 0 6.08 7.85 1.09 o 3 12 0 0.97 3.38 1.54 o 4 12 0 0.77 0.71 1.52 o 1 13 0 80.28 75.27 1.66 o 2 13 0 139.66 135.76 1.49 o 3 13 0 48.60 46.34 1.79 o 4 13 0 89.67 82.06 3.50 o 0 14 0 38.01 50.77 3.69 o 1 14 0 65.34 69.25 1.37 o 2 14 0 2.33 3.53 1.24 o 3 14 0 35.14 35.56 1.83 o 1 15 0 149.48 150.72 4.02 o 2 15 0 0.26 2.35 1.30 o 3 15 0 3.68 7.07 1.84 o 0 16 0 0.88 2.40 1.86 o 1 16 0 1.26 1.43 1.30 o 2 16 0 23.40 28.34 1.53 o 1 17 0 20.17 22.07 1.50 o -5 1 1 3.02 5.61 1.32 o -4 1 1 33.46 33.63 1.22 o -3 1 1 425.61 441.61 2.38 o -2 1 1 1767.85 1680.28 11.36 o -1 1 1 13235.73 11827.58 500.64 o 0 1 1 5.05 6.00 1.55 o 1 1 1 1729.06 2174.41 103.39 o 2 1 1 1006.85 865.86 10.28 o 3 1 1 160.24 150.98 3.85 o 4 1 1 93.20 88.07 1.29 o 5 1 1 0.01 2.12 1.30 o -5 2 1 15.76 16.94 1.38 o -4 2 1 121.42 129.60 1.51 o -3 2 1 290.56 350.13 5.20 o -2 2 1 4.93 1.61 1.14 o 0 2 1 2005.05 2253.68 11.58 o 1 2 1 9211.38 8602.79 108.48 o 2 2 1 31.45 35.05 1.11 o 3 2 1 736.65 767.31 3.43 o 4 2 1 39.55 53.58 1.19 o 5 2 1 66.17 72.43 1.59 o -5 3 1 31.35 31.63 1.44 o -4 3 1 269.89 255.31 2.17 o -3 3 1 275.02 254.96 3.03 o -2 3 1 755.91 676.53 6.49 o -1 3 1 365.62 358.91 4.03 o 0 3 1 326.02 360.71 2.53 o 1 3 1 560.15 475.90 4.75 o 2 3 1 781.66 793.59 5.95 o 3 3 1 373.74 362.48 2.40 o 4 3 1 406.11 422.57 4.87 o 5 3 1 135.20 143.87 1.61 o -5 4 1 30.37 30.61 1.67 o -4 4 1 15.55 16.98 1.32 o -3 4 1 663.38 636.20 5.42 o -2 4 1 167.63 169.02 1.39 o -1 4 1 5373.93 5020.55 109.15 o 0 4 1 9573.42 8326.44 212.46 o 2 4 1 95.05 123.16 1.33 o 3 4 1 16.45 26.71 6.02 o 4 4 1 0.75 3.15 1.10 o 5 4 1 3.84 4.19 1.35 o -5 5 1 13.24 19.79 1.62 o -4 5 1 163.94 164.16 1.66 o -3 5 1 655.19 601.74 4.47 o -2 5 1 91.47 86.61 1.32 o -1 5 1 0.01 0.73 0.99 o 0 5 1 3040.81 3079.16 22.46 o 1 5 1 0.81 0.86 0.93 o 2 5 1 350.36 263.40 3.28 o 3 5 1 9.57 28.87 6.60 o 4 5 1 118.41 116.71 1.43 o 5 5 1 0.05 0.03 1.25 o -5 6 1 5.99 7.81 1.52 o -4 6 1 104.15 109.20 1.54 o -3 6 1 70.39 75.70 3.09 o -2 6 1 536.74 563.33 5.58 o -1 6 1 755.26 762.84 5.51 o 0 6 1 1840.61 1943.72 11.33 o 1 6 1 11.38 38.86 1.08 o 3 6 1 211.45 238.43 1.94 o 4 6 1 11.92 13.43 1.19 o 5 6 1 32.72 29.58 1.49 o -5 7 1 8.01 7.58 1.52 o -4 7 1 77.30 76.33 1.52 o -3 7 1 5.44 8.29 1.34 o -2 7 1 16.01 30.63 1.69 o -1 7 1 2.66 2.62 0.97 o 0 7 1 96.51 137.18 1.17 o 1 7 1 6.75 9.71 1.04 o 2 7 1 475.15 443.80 4.77 o 3 7 1 174.63 182.66 3.76 o 4 7 1 0.13 0.59 1.18 o 5 7 1 0.05 1.52 1.50 o -5 8 1 17.00 18.25 1.56 o -4 8 1 120.26 117.93 1.73 o -3 8 1 111.65 109.17 2.30 o -2 8 1 39.23 38.07 1.12 o -1 8 1 868.93 797.95 7.20 o 0 8 1 3700.98 3781.82 43.27 o 2 8 1 1.83 1.89 0.98 o 3 8 1 268.89 259.92 2.30 o 4 8 1 0.62 3.33 1.19 o 5 8 1 50.25 52.86 1.63 o -5 9 1 1.11 2.93 1.49 o -4 9 1 10.60 13.23 1.37 o -3 9 1 203.45 209.09 6.62 o -2 9 1 1312.89 1339.85 14.34 o -1 9 1 24.11 18.37 0.96 o 0 9 1 23.82 22.89 1.01 o 1 9 1 6.45 5.93 0.98 o 2 9 1 1491.48 1373.47 17.97 o 3 9 1 607.64 594.87 7.58 o 4 9 1 96.81 90.87 1.30 o 5 9 1 17.90 17.47 1.46 o -4 10 1 79.52 77.58 1.90 o -3 10 1 21.38 20.34 1.64 o -2 10 1 48.90 45.40 1.14 o -1 10 1 35.29 49.15 1.04 o 0 10 1 594.79 603.59 9.35 o 1 10 1 442.42 429.80 5.79 o 2 10 1 41.01 39.21 1.07 o 3 10 1 54.61 57.15 1.27 o 4 10 1 7.11 11.45 1.38 o -4 11 1 1.67 3.13 1.37 o -3 11 1 78.61 85.27 1.67 o -2 11 1 55.86 60.18 1.36 o -1 11 1 27.43 28.41 1.10 o 0 11 1 257.41 266.47 3.77 o 1 11 1 108.94 113.92 1.64 o 2 11 1 121.71 124.04 1.63 o 3 11 1 161.72 160.97 1.85 o 4 11 1 63.31 59.95 1.91 o -4 12 1 8.99 8.60 1.59 o -3 12 1 13.62 14.76 1.55 o -2 12 1 11.56 15.07 1.22 o -1 12 1 70.01 68.83 1.37 o 0 12 1 4.66 6.96 1.10 o 1 12 1 31.34 33.89 1.07 o 2 12 1 0.05 2.70 1.13 o 3 12 1 6.44 8.65 1.20 o 4 12 1 67.42 66.15 2.82 o -4 13 1 1.89 4.23 1.64 o -3 13 1 76.78 82.89 3.45 o -2 13 1 112.05 109.24 1.87 o -1 13 1 121.70 108.05 3.57 o 0 13 1 6.82 9.27 1.08 o 1 13 1 47.52 56.32 1.41 o 2 13 1 68.11 81.48 1.87 o 3 13 1 2.16 4.53 1.22 o 4 13 1 4.88 3.73 1.67 o -3 14 1 38.19 38.02 1.87 o -2 14 1 9.58 12.30 1.29 o -1 14 1 2.14 18.23 1.24 o 0 14 1 36.80 37.60 1.20 o 1 14 1 417.49 396.80 8.49 o 2 14 1 36.06 42.58 1.67 o 3 14 1 9.49 10.26 1.22 o -3 15 1 49.63 50.11 4.36 o -2 15 1 147.98 139.65 3.07 o -1 15 1 72.09 68.31 2.46 o 0 15 1 6.24 5.34 1.25 o 1 15 1 27.08 28.87 1.18 o 2 15 1 9.83 15.33 1.20 o 3 15 1 24.24 28.51 1.51 o -2 16 1 5.42 5.67 1.52 o -1 16 1 56.09 64.00 2.67 o 0 16 1 246.66 247.27 6.55 o 1 16 1 54.86 57.92 1.46 o 2 16 1 0.01 1.20 1.44 o -1 17 1 37.76 37.26 1.50 o 0 17 1 23.57 24.10 1.42 o 1 17 1 9.67 12.47 1.45 o -5 0 2 43.04 37.11 2.09 o -4 0 2 603.64 619.11 8.83 o -3 0 2 1499.76 1520.34 9.80 o -2 0 2 39.33 22.76 4.96 o -1 0 2 761.32 884.45 40.38 o 0 0 2 2749.08 2855.89 48.07 o 1 0 2 2347.13 2447.49 13.51 o 3 0 2 121.16 134.81 11.55 o 4 0 2 42.25 53.32 1.55 o 5 0 2 9.81 13.09 1.86 o -5 1 2 13.00 9.49 1.32 o -4 1 2 198.08 194.07 1.55 o -3 1 2 12.47 10.44 3.42 o -2 1 2 1027.28 1091.28 11.75 o -1 1 2 11515.89 10086.45 355.91 o 0 1 2 180.44 196.92 2.23 o 1 1 2 3531.29 3801.44 69.31 o 2 1 2 929.23 881.43 6.58 o 3 1 2 465.88 508.44 3.04 o 4 1 2 321.71 317.30 2.45 o 5 1 2 36.00 35.05 1.49 o -5 2 2 41.08 43.55 1.44 o -4 2 2 6.96 9.52 1.20 o -3 2 2 42.88 56.67 8.79 o -2 2 2 77.85 70.85 9.98 o 0 2 2 10.54 12.27 1.33 o 1 2 2 2914.13 2641.09 19.46 o 2 2 2 1132.58 1185.38 5.49 o 3 2 2 600.44 689.97 2.09 o 4 2 2 89.52 92.77 1.21 o 5 2 2 8.24 10.91 1.32 o -5 3 2 12.91 14.24 1.43 o -4 3 2 6.82 5.95 1.34 o -3 3 2 13.04 9.47 1.22 o -2 3 2 61.00 49.81 1.40 o -1 3 2 66.75 80.34 1.71 o 0 3 2 89.79 76.64 1.55 o 1 3 2 308.72 296.26 3.10 o 2 3 2 475.83 545.42 3.28 o 3 3 2 49.82 30.77 1.08 o 4 3 2 40.05 39.78 1.16 o 5 3 2 0.64 2.90 1.33 o -5 4 2 21.35 27.94 1.48 o -4 4 2 26.80 29.29 1.32 o -3 4 2 272.96 267.40 2.26 o -2 4 2 413.15 410.84 7.32 o -1 4 2 5573.47 5353.10 50.41 o 0 4 2 41.70 40.86 1.24 o 2 4 2 1042.31 887.39 4.94 o 3 4 2 22.74 28.70 1.76 o 4 4 2 0.33 2.15 1.06 o 5 4 2 0.54 1.47 1.43 o -5 5 2 1.32 3.78 1.47 o -4 5 2 49.70 52.94 1.47 o -3 5 2 950.67 958.33 7.24 o -2 5 2 753.27 741.34 5.39 o -1 5 2 236.63 282.34 1.71 o 0 5 2 1061.33 1097.37 9.44 o 1 5 2 59.98 75.63 1.34 o 2 5 2 506.95 590.27 5.89 o 3 5 2 367.70 365.99 6.23 o 4 5 2 609.65 623.17 5.64 o 5 5 2 58.88 55.13 1.48 o -5 6 2 16.27 13.97 1.64 o -4 6 2 107.33 108.30 1.57 o -3 6 2 46.46 44.76 1.66 o -2 6 2 11.37 12.31 1.22 o -1 6 2 3594.55 3844.24 22.75 o 0 6 2 9657.19 8585.02 247.45 o 1 6 2 1368.22 1377.78 12.17 o 2 6 2 116.60 95.24 1.18 o 3 6 2 17.78 12.99 1.08 o 4 6 2 23.69 23.63 1.21 o 5 6 2 94.73 92.18 1.62 o -5 7 2 0.31 2.20 1.67 o -4 7 2 44.71 40.39 1.53 o -3 7 2 833.74 782.27 17.30 o -2 7 2 1327.83 1206.60 10.74 o -1 7 2 24.31 37.22 1.11 o 0 7 2 14.13 31.91 1.02 o 1 7 2 346.16 315.09 2.41 o 3 7 2 896.12 830.29 11.46 o 4 7 2 168.92 188.89 1.75 o 5 7 2 1.87 3.97 1.42 o -5 8 2 3.12 2.93 1.58 o -4 8 2 72.80 67.27 1.71 o -3 8 2 856.62 835.38 10.62 o -2 8 2 19.05 17.97 1.14 o -1 8 2 2367.88 2228.66 22.49 o 0 8 2 1120.73 1096.56 16.22 o 2 8 2 5.46 11.46 1.08 o 3 8 2 160.00 166.03 7.19 o 4 8 2 23.62 25.48 1.21 o 5 8 2 24.09 27.00 1.56 o -5 9 2 10.01 7.74 1.57 o -4 9 2 21.64 20.49 1.48 o -3 9 2 17.31 14.87 1.22 o -2 9 2 141.12 138.47 2.32 o -1 9 2 78.40 73.12 1.33 o 0 9 2 7.02 5.63 1.03 o 1 9 2 9.80 11.12 0.96 o 2 9 2 367.10 372.75 5.75 o 3 9 2 26.00 29.76 1.13 o 4 9 2 19.24 18.68 1.25 o 5 9 2 5.08 5.46 1.47 o -4 10 2 1.81 3.22 1.41 o -3 10 2 0.37 3.87 1.76 o -2 10 2 157.92 143.11 2.29 o -1 10 2 64.06 86.29 1.69 o 0 10 2 9.44 12.91 2.05 o 1 10 2 741.41 672.82 7.29 o 2 10 2 42.15 55.47 1.24 o 3 10 2 86.61 96.22 1.80 o 4 10 2 1.02 1.21 1.25 o -4 11 2 4.00 4.74 1.53 o -3 11 2 15.92 18.03 1.33 o -2 11 2 36.46 66.09 1.40 o -1 11 2 183.04 182.64 2.36 o 0 11 2 43.36 47.34 1.13 o 1 11 2 466.13 461.54 5.82 o 2 11 2 765.27 779.02 12.34 o 3 11 2 91.90 86.90 1.65 o 4 11 2 31.18 32.04 1.33 o -4 12 2 38.14 33.89 2.10 o -3 12 2 48.94 48.59 2.51 o -2 12 2 8.68 9.79 1.31 o -1 12 2 285.39 261.95 5.21 o 0 12 2 366.57 356.25 4.40 o 1 12 2 41.00 63.01 1.32 o 2 12 2 55.21 52.19 1.43 o 3 12 2 91.39 95.37 1.85 o 4 12 2 70.02 66.56 3.15 o -4 13 2 62.26 64.13 1.78 o -3 13 2 99.04 104.26 3.18 o -2 13 2 25.95 32.78 1.67 o -1 13 2 81.31 85.80 1.32 o 0 13 2 277.76 282.65 5.51 o 1 13 2 12.09 14.70 1.07 o 2 13 2 189.76 186.48 4.21 o 3 13 2 33.72 29.48 1.36 o 4 13 2 4.88 7.14 1.38 o -3 14 2 25.43 24.14 1.55 o -2 14 2 77.70 76.76 3.00 o -1 14 2 121.21 116.45 3.56 o 0 14 2 205.34 208.65 3.84 o 1 14 2 31.81 42.98 1.19 o 2 14 2 8.44 12.33 1.28 o 3 14 2 13.56 14.21 1.36 o -3 15 2 4.44 3.27 1.49 o -2 15 2 5.43 8.04 1.33 o -1 15 2 12.14 11.16 1.35 o 0 15 2 0.22 0.68 1.17 o 1 15 2 2.00 4.92 1.17 o 2 15 2 0.70 3.38 1.33 o 3 15 2 3.67 5.79 1.41 o -2 16 2 59.78 56.77 2.65 o -1 16 2 58.65 61.82 2.65 o 0 16 2 11.38 11.36 1.22 o 1 16 2 6.44 9.68 1.23 o 2 16 2 27.26 27.55 1.46 o -1 17 2 15.44 16.12 1.37 o 0 17 2 0.81 1.23 1.41 o 1 17 2 4.82 3.54 1.31 o -5 1 3 11.92 12.95 1.35 o -4 1 3 1.29 3.36 1.28 o -3 1 3 793.80 783.19 3.63 o -2 1 3 1.29 3.40 1.42 o -1 1 3 10.07 25.86 2.43 o 0 1 3 9623.83 9602.25 48.14 o 1 1 3 351.90 347.38 2.26 o 2 1 3 86.43 67.85 1.03 o 3 1 3 470.53 484.77 2.73 o 4 1 3 30.44 35.32 1.09 o 5 1 3 12.73 18.50 1.37 o -5 2 3 29.20 27.57 1.39 o -4 2 3 69.70 67.28 1.36 o -3 2 3 604.79 649.93 4.64 o -2 2 3 1872.13 1814.03 17.56 o -1 2 3 10783.40 9455.27 407.96 o 0 2 3 14445.84 13547.75 82.78 o 3 2 3 324.21 269.78 2.68 o 4 2 3 30.53 36.48 1.26 o 5 2 3 148.50 160.88 2.30 o -5 3 3 0.18 3.38 1.42 o -4 3 3 108.12 97.05 1.54 o -3 3 3 743.04 747.03 3.81 o -2 3 3 1151.15 1128.69 6.99 o -1 3 3 576.71 624.87 5.02 o 0 3 3 82.95 73.28 1.45 o 1 3 3 37.25 64.58 2.80 o 2 3 3 2158.91 2184.89 13.78 o 3 3 3 713.86 709.30 6.08 o 4 3 3 326.90 320.40 3.14 o 5 3 3 182.65 179.75 1.67 o -5 4 3 85.90 90.00 1.64 o -4 4 3 335.90 342.82 3.17 o -3 4 3 379.59 393.81 4.26 o -2 4 3 142.71 147.79 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