#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216940.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_2216940_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; 2,2-Dichloro-N-(2,5-dichlorophenyl)acetamide ; _journal_coeditor_code BT2637 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o87 _journal_volume 64 _journal_year 2008 _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 95.230 _cell_angle_gamma 90.000 _cell_length_a 4.6977 _cell_length_b 11.5090 _cell_length_c 19.8880 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8377 _[local]_cod_data_source_file bt2637Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GA45 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.39 _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 0 881.70 1370.57 16.69 o 2 0 0 1300.67 1344.75 23.60 o 3 0 0 2643.50 4048.87 60.18 o 4 0 0 966.15 1044.64 32.99 o 5 0 0 0.66 -1.94 10.76 o 1 1 0 2440.59 2852.44 27.45 o 2 1 0 542.13 643.23 97.90 o 3 1 0 84.19 99.36 4.02 o 4 1 0 5.60 12.73 4.70 o 5 1 0 15.32 6.97 7.64 o 0 2 0 633.60 546.63 49.46 o 1 2 0 33.01 19.77 2.06 o 2 2 0 1513.32 2117.23 285.41 o 3 2 0 251.35 399.82 13.36 o 4 2 0 231.28 307.83 8.54 o 5 2 0 76.37 70.20 5.19 o 1 3 0 1.88 5.65 4.75 o 2 3 0 301.40 233.92 188.91 o 3 3 0 37.75 31.36 18.96 o 4 3 0 41.03 60.47 10.28 o 5 3 0 16.16 19.77 2.97 o 0 4 0 25754.28 22146.55 363.63 o 1 4 0 3618.71 2169.19 1193.76 o 2 4 0 1103.80 474.65 656.60 o 3 4 0 1717.96 1614.95 816.33 o 4 4 0 285.95 256.87 91.36 o 5 4 0 89.64 84.41 22.46 o 1 5 0 879.73 728.19 120.72 o 2 5 0 4.04 2.65 5.51 o 3 5 0 5.60 -8.64 8.64 o 4 5 0 68.80 66.78 34.92 o 5 5 0 18.94 10.87 4.80 o 0 6 0 225.71 180.46 3.81 o 1 6 0 27.03 14.43 3.35 o 2 6 0 888.70 665.62 341.64 o 3 6 0 1.58 8.04 8.22 o 4 6 0 10.54 14.16 4.61 o 5 6 0 10.35 8.66 2.08 o 1 7 0 479.85 513.81 14.55 o 2 7 0 2.77 4.18 3.73 o 3 7 0 326.31 292.90 97.50 o 4 7 0 24.60 18.01 12.46 o 0 8 0 163.59 100.46 3.60 o 1 8 0 1855.93 1888.30 29.73 o 2 8 0 1327.14 1408.01 205.67 o 3 8 0 323.56 406.38 78.94 o 4 8 0 68.80 93.92 26.63 o 1 9 0 41.75 52.03 5.58 o 2 9 0 59.61 76.04 3.84 o 3 9 0 42.27 38.94 6.98 o 4 9 0 1.05 -2.36 2.66 o 0 10 0 109.28 131.66 4.95 o 1 10 0 85.66 72.33 3.69 o 2 10 0 82.16 85.73 4.95 o 3 10 0 46.60 50.29 6.74 o 1 11 0 30.20 26.05 2.98 o 2 11 0 2.19 5.21 4.12 o 3 11 0 149.05 140.41 3.47 o 0 12 0 332.37 295.13 9.13 o 1 12 0 69.46 89.72 3.43 o 2 12 0 224.37 203.42 10.34 o 1 13 0 2.59 -3.97 6.01 o -5 1 1 143.89 101.46 7.38 o -4 1 1 457.28 521.30 11.05 o -3 1 1 2.85 -4.67 7.94 o -2 1 1 1.68 5.27 2.85 o -1 1 1 2995.22 3432.43 41.09 o 0 1 1 279.83 244.71 7.11 o 1 1 1 1856.23 2268.20 15.25 o 2 1 1 340.94 543.22 26.42 o 3 1 1 325.53 519.96 11.40 o 4 1 1 232.96 270.40 6.48 o 5 1 1 80.33 62.78 4.39 o -5 2 1 435.80 379.29 11.91 o -4 2 1 1038.72 1508.10 87.29 o -3 2 1 1066.54 1418.52 27.05 o -2 2 1 11162.77 14301.58 1570.49 o -1 2 1 10042.04 11014.31 45.37 o 0 2 1 788.76 678.51 18.27 o 1 2 1 207.87 237.76 9.29 o 2 2 1 5395.91 7487.19 1140.38 o 3 2 1 74.80 128.31 6.21 o 4 2 1 487.13 493.26 23.39 o 5 2 1 20.16 14.76 3.05 o -5 3 1 0.64 -7.16 7.16 o -4 3 1 66.97 76.81 5.52 o -3 3 1 147.20 162.64 92.40 o -2 3 1 125.35 185.65 99.68 o -1 3 1 1873.11 1037.35 698.31 o 0 3 1 205.62 176.40 3.31 o 1 3 1 831.81 317.44 386.02 o 2 3 1 362.65 227.92 225.45 o 3 3 1 0.30 -3.18 4.29 o 4 3 1 11.82 9.32 4.13 o 5 3 1 7.33 6.34 5.94 o -5 4 1 52.64 45.14 16.73 o -4 4 1 1.18 -0.90 6.45 o -3 4 1 38.57 53.04 31.08 o -2 4 1 647.18 372.92 406.50 o -1 4 1 296.55 160.52 142.22 o 0 4 1 3841.09 3282.94 78.83 o 1 4 1 78.82 92.99 50.17 o 2 4 1 445.45 224.65 237.63 o 3 4 1 1149.17 974.77 604.86 o 4 4 1 48.26 55.86 24.87 o 5 4 1 12.69 4.71 5.77 o -5 5 1 32.44 19.61 16.87 o -4 5 1 249.91 179.18 81.48 o -3 5 1 139.30 128.71 44.35 o -2 5 1 189.96 180.01 97.49 o -1 5 1 43.63 41.94 2.86 o 0 5 1 95.13 77.27 4.76 o 1 5 1 521.14 413.71 70.26 o 2 5 1 367.88 298.79 208.33 o 3 5 1 98.54 123.41 52.05 o 4 5 1 82.27 50.29 12.80 o 5 5 1 5.02 5.50 6.88 o -5 6 1 305.32 230.58 99.75 o -4 6 1 15.73 15.73 5.27 o -3 6 1 3099.40 3191.64 759.45 o -2 6 1 243.60 234.09 73.91 o -1 6 1 4045.83 3629.55 172.82 o 0 6 1 118.01 97.70 3.10 o 1 6 1 1135.03 1124.44 21.93 o 2 6 1 182.81 152.11 40.00 o 3 6 1 155.74 183.10 55.66 o 4 6 1 45.54 46.44 13.77 o -4 7 1 46.71 42.08 16.73 o -3 7 1 143.82 117.79 40.32 o -2 7 1 49.59 62.03 21.92 o -1 7 1 6.79 -3.20 9.70 o 0 7 1 4.08 -3.45 3.45 o 1 7 1 190.88 147.74 6.07 o 2 7 1 145.41 149.25 37.27 o 3 7 1 50.06 52.45 11.83 o 4 7 1 34.41 33.14 5.38 o -4 8 1 262.82 215.48 56.83 o -3 8 1 8.73 19.19 3.01 o -2 8 1 45.44 51.82 4.17 o -1 8 1 328.62 296.17 8.94 o 0 8 1 272.28 296.28 5.36 o 1 8 1 220.11 201.04 5.68 o 2 8 1 698.05 703.14 177.30 o 3 8 1 108.18 129.80 31.72 o 4 8 1 281.34 308.68 40.66 o -4 9 1 11.96 2.15 5.23 o -3 9 1 65.93 77.99 18.86 o -2 9 1 9.49 27.27 3.19 o -1 9 1 108.21 104.54 3.89 o 0 9 1 4.31 3.43 2.61 o 1 9 1 445.44 412.69 13.47 o 2 9 1 19.51 33.35 3.22 o 3 9 1 8.15 6.32 3.14 o 4 9 1 21.60 19.90 2.17 o -3 10 1 210.14 216.44 27.33 o -2 10 1 145.92 133.37 10.48 o -1 10 1 326.34 373.47 12.83 o 0 10 1 235.44 211.66 8.77 o 1 10 1 290.05 356.29 15.20 o 2 10 1 0.28 -0.86 5.45 o 3 10 1 7.37 10.10 5.57 o -3 11 1 14.67 20.06 2.23 o -2 11 1 0.85 2.04 4.45 o -1 11 1 0.09 2.24 5.53 o 0 11 1 19.65 15.16 2.73 o 1 11 1 50.17 37.31 3.19 o 2 11 1 0.25 1.47 2.59 o 3 11 1 0.01 4.49 2.20 o -2 12 1 33.44 39.63 2.33 o -1 12 1 102.43 107.83 4.46 o 0 12 1 31.20 30.98 6.55 o 1 12 1 4.81 4.58 3.15 o 2 12 1 130.70 123.60 3.43 o -1 13 1 2.87 5.04 5.53 o 0 13 1 12.24 17.34 1.92 o 1 13 1 11.44 10.37 2.42 o -5 0 2 84.43 46.76 6.40 o -4 0 2 1756.23 2073.68 53.67 o -3 0 2 297.16 398.71 11.95 o -2 0 2 272.85 333.03 9.92 o -1 0 2 21.44 21.43 2.23 o 0 0 2 18.10 12.09 1.12 o 1 0 2 4871.42 5964.06 36.66 o 2 0 2 871.65 1181.10 20.25 o 3 0 2 9779.98 14533.74 118.30 o 4 0 2 126.99 166.41 8.54 o 5 0 2 1329.99 1263.17 35.15 o -5 1 2 39.56 34.31 6.55 o -4 1 2 47.60 62.91 5.31 o -3 1 2 540.59 775.28 38.85 o -2 1 2 569.85 720.43 105.10 o -1 1 2 3510.90 3739.29 28.71 o 0 1 2 766.12 702.84 17.76 o 1 1 2 76.25 83.53 2.06 o 2 1 2 340.01 361.89 9.92 o 3 1 2 3.14 13.17 3.67 o 4 1 2 0.41 0.57 7.95 o 5 1 2 93.54 85.27 5.34 o -5 2 2 11.37 22.86 3.21 o -4 2 2 11.79 6.42 8.47 o -3 2 2 106.47 151.33 4.86 o -2 2 2 1751.55 2275.77 250.30 o -1 2 2 9544.83 9511.58 323.50 o 0 2 2 8168.42 7112.55 253.91 o 1 2 2 2614.06 2834.61 109.86 o 2 2 2 319.26 453.12 49.11 o 3 2 2 5.86 34.53 6.50 o 4 2 2 90.74 114.25 5.04 o 5 2 2 43.51 42.33 7.27 o -5 3 2 42.88 41.39 3.94 o -4 3 2 2.86 -8.20 9.87 o -3 3 2 292.39 262.64 142.88 o -2 3 2 144.15 161.46 93.44 o -1 3 2 90.90 65.72 31.59 o 0 3 2 2166.41 1823.21 98.04 o 1 3 2 379.24 196.14 178.23 o 2 3 2 50.17 47.37 23.52 o 3 3 2 116.70 87.96 44.93 o 4 3 2 83.07 93.22 5.05 o 5 3 2 100.43 78.47 14.26 o -5 4 2 201.09 119.42 38.79 o -4 4 2 216.37 166.27 60.58 o -3 4 2 184.83 206.18 80.57 o -2 4 2 138.37 127.70 74.11 o -1 4 2 498.98 242.08 152.82 o 0 4 2 588.25 440.00 29.52 o 1 4 2 461.63 254.04 183.73 o 2 4 2 4352.85 3620.86 2574.00 o 3 4 2 1805.78 1570.51 746.85 o 4 4 2 529.53 427.75 203.89 o 5 4 2 511.76 356.17 125.78 o -5 5 2 24.40 9.62 5.96 o -4 5 2 160.79 146.44 57.80 o -3 5 2 0.67 -5.67 8.02 o -2 5 2 39.52 42.10 21.19 o -1 5 2 386.84 308.38 47.59 o 0 5 2 153.85 123.65 5.97 o 1 5 2 142.34 113.79 13.40 o 2 5 2 5.37 9.41 9.45 o 3 5 2 331.42 337.31 147.32 o 4 5 2 154.71 139.19 55.37 o 5 5 2 1.68 2.53 4.97 o -5 6 2 19.99 23.17 12.41 o -4 6 2 52.12 52.42 5.92 o -3 6 2 726.08 741.52 185.52 o -2 6 2 569.10 574.16 127.31 o -1 6 2 1894.30 1769.96 77.15 o 0 6 2 233.59 318.63 12.03 o 1 6 2 1098.47 1206.19 56.86 o 2 6 2 186.32 181.89 58.78 o 3 6 2 48.26 56.29 16.68 o 4 6 2 10.66 13.83 3.87 o -4 7 2 3.98 7.45 7.61 o -3 7 2 25.04 24.99 3.66 o -2 7 2 44.40 49.93 4.51 o -1 7 2 497.75 471.54 14.16 o 0 7 2 140.89 132.99 4.69 o 1 7 2 192.54 211.63 4.70 o 2 7 2 17.28 4.66 7.27 o 3 7 2 4.30 -6.49 6.49 o 4 7 2 13.26 6.10 6.31 o -4 8 2 5.47 3.91 4.85 o -3 8 2 277.87 252.38 64.79 o -2 8 2 0.41 -0.99 7.59 o -1 8 2 227.34 233.03 9.52 o 0 8 2 372.84 365.46 13.92 o 1 8 2 133.82 127.13 7.18 o 2 8 2 1493.06 1750.37 302.24 o 3 8 2 205.13 188.08 33.93 o 4 8 2 141.27 138.42 18.29 o -4 9 2 1.61 1.90 4.02 o -3 9 2 6.51 9.82 6.64 o -2 9 2 3.57 4.97 6.11 o -1 9 2 64.18 69.03 3.67 o 0 9 2 18.78 20.03 2.62 o 1 9 2 1.07 2.87 3.18 o 2 9 2 8.19 14.29 8.05 o 3 9 2 0.28 0.13 3.30 o 4 9 2 1.88 2.30 3.10 o -3 10 2 175.15 211.29 37.32 o -2 10 2 17.08 16.96 3.68 o -1 10 2 25.59 4.96 6.38 o 0 10 2 224.08 182.03 4.36 o 1 10 2 158.81 169.23 5.10 o 2 10 2 16.61 15.20 2.68 o 3 10 2 288.79 315.87 30.60 o -3 11 2 20.50 15.75 2.67 o -2 11 2 57.51 69.49 3.63 o -1 11 2 28.08 21.19 2.98 o 0 11 2 23.20 20.25 2.15 o 1 11 2 7.54 6.93 3.03 o 2 11 2 9.30 6.77 3.14 o 3 11 2 0.23 0.00 4.22 o -2 12 2 3.31 5.27 11.10 o -1 12 2 1.19 5.39 5.28 o 0 12 2 134.51 178.21 5.00 o 1 12 2 73.25 65.22 2.91 o 2 12 2 25.86 42.55 3.05 o -1 13 2 5.36 10.47 2.52 o 0 13 2 14.66 13.06 7.95 o 1 13 2 0.21 -2.42 2.42 o -5 1 3 264.20 202.22 6.07 o -4 1 3 73.57 67.42 4.75 o -3 1 3 40.68 45.71 5.82 o -2 1 3 82.54 93.82 14.02 o -1 1 3 3331.01 3611.33 20.00 o 0 1 3 292.67 269.64 3.60 o 1 1 3 788.26 851.99 9.85 o 2 1 3 458.73 644.53 16.56 o 3 1 3 631.07 825.62 25.91 o 4 1 3 27.52 29.58 3.67 o 5 1 3 1.75 2.24 6.31 o -5 2 3 18.93 27.77 5.72 o -4 2 3 340.34 407.77 19.05 o -3 2 3 2101.55 2828.06 142.31 o -2 2 3 200.59 265.25 35.94 o -1 2 3 24285.56 22717.87 1036.79 o 0 2 3 7350.38 6528.45 235.94 o 1 2 3 23117.81 24189.08 784.34 o 2 2 3 3815.35 5228.11 421.93 o 3 2 3 404.84 503.58 55.87 o 4 2 3 1173.74 1373.95 29.01 o 5 2 3 2.37 4.03 6.07 o -5 3 3 16.71 9.39 6.88 o -4 3 3 99.37 99.43 5.19 o -3 3 3 31.73 47.43 28.85 o -2 3 3 0.15 5.22 4.62 o -1 3 3 1585.68 500.19 574.27 o 0 3 3 7.69 5.98 1.59 o 1 3 3 411.75 245.35 112.15 o 2 3 3 774.54 332.99 437.48 o 3 3 3 34.20 38.56 16.39 o 4 3 3 3.86 -2.85 8.05 o 5 3 3 197.20 186.00 24.71 o -5 4 3 33.76 25.85 9.02 o -4 4 3 724.35 517.99 202.84 o -3 4 3 1049.61 668.88 371.14 o -2 4 3 274.82 234.35 166.96 o -1 4 3 36.10 13.13 3.73 o 0 4 3 112.82 120.32 6.89 o 1 4 3 638.28 500.82 194.19 o 2 4 3 163.28 163.03 87.13 o 3 4 3 166.05 177.26 74.50 o 4 4 3 80.10 92.31 16.97 o 5 4 3 9.99 10.82 2.86 o -5 5 3 88.15 66.65 28.91 o -4 5 3 4.66 4.40 5.24 o -3 5 3 239.05 228.76 121.58 o -2 5 3 54.68 48.84 25.41 o -1 5 3 382.49 309.65 35.56 o 0 5 3 961.04 846.72 49.35 o 1 5 3 204.34 190.73 9.42 o 2 5 3 163.52 188.21 80.04 o 3 5 3 21.32 26.37 10.76 o 4 5 3 14.33 22.44 11.88 o 5 5 3 15.68 17.39 7.13 o -5 6 3 79.18 58.20 23.04 o -4 6 3 7.09 7.90 6.80 o -3 6 3 887.29 831.61 175.63 o -2 6 3 2594.18 2206.50 863.98 o -1 6 3 516.03 350.58 42.46 o 0 6 3 3909.44 3407.71 278.25 o 1 6 3 1805.96 1500.68 338.33 o 2 6 3 4999.27 5560.75 1481.94 o 3 6 3 3.27 -8.81 12.80 o 4 6 3 648.92 597.94 164.49 o -4 7 3 0.58 -9.55 14.15 o -3 7 3 41.18 24.92 10.67 o -2 7 3 0.29 3.64 6.40 o -1 7 3 22.49 30.57 2.81 o 0 7 3 24.65 30.37 1.84 o 1 7 3 71.62 79.73 3.32 o 2 7 3 73.09 82.71 17.70 o 3 7 3 9.64 14.08 4.18 o 4 7 3 18.75 13.45 3.25 o -4 8 3 0.80 -2.95 5.15 o -3 8 3 0.26 -0.41 3.73 o -2 8 3 544.48 517.88 56.73 o -1 8 3 12.43 3.87 7.42 o 0 8 3 65.45 39.90 2.22 o 1 8 3 330.09 371.98 14.14 o 2 8 3 1.10 2.08 4.42 o 3 8 3 104.88 91.62 22.94 o 4 8 3 101.18 120.53 18.53 o -4 9 3 55.34 62.00 9.07 o -3 9 3 82.67 93.52 24.78 o -2 9 3 5.05 -5.43 5.49 o -1 9 3 5.16 9.02 3.39 o 0 9 3 51.99 53.12 2.57 o 1 9 3 172.27 155.54 5.73 o 2 9 3 29.16 22.35 2.86 o 3 9 3 19.24 30.99 3.07 o 4 9 3 32.38 30.87 6.84 o -3 10 3 245.26 321.78 37.59 o -2 10 3 492.64 530.73 25.24 o -1 10 3 351.41 301.01 9.67 o 0 10 3 366.33 407.11 9.90 o 1 10 3 498.37 444.63 9.32 o 2 10 3 454.08 492.91 10.31 o 3 10 3 133.38 162.82 10.77 o -3 11 3 12.98 15.76 2.52 o -2 11 3 2.17 -1.20 4.84 o -1 11 3 55.16 66.86 5.96 o 0 11 3 9.98 8.65 2.07 o 1 11 3 0.09 -5.24 5.24 o 2 11 3 11.34 2.44 4.97 o 3 11 3 35.23 48.07 4.65 o -2 12 3 54.57 55.85 2.42 o -1 12 3 15.95 18.55 2.91 o 0 12 3 194.95 192.96 6.70 o 1 12 3 58.38 69.14 5.96 o 2 12 3 6.99 3.87 5.38 o -1 13 3 14.60 14.64 2.91 o 0 13 3 1.23 -1.09 3.77 o 1 13 3 0.53 2.33 2.33 o -5 0 4 91.04 117.96 6.69 o -4 0 4 1595.63 1854.18 47.05 o -3 0 4 2136.83 3137.99 50.56 o -2 0 4 1807.36 1753.68 25.38 o -1 0 4 46393.95 49403.59 195.45 o 0 0 4 727.86 737.26 7.52 o 1 0 4 216.79 208.82 6.91 o 2 0 4 104.89 170.70 4.56 o 3 0 4 1266.91 1590.53 36.51 o 4 0 4 113.51 132.05 7.57 o 5 0 4 214.12 154.79 6.99 o -5 1 4 0.82 -2.71 7.02 o -4 1 4 44.18 63.19 4.45 o -3 1 4 467.16 645.78 22.23 o -2 1 4 1.91 -1.72 3.82 o -1 1 4 624.12 584.43 8.30 o 0 1 4 40.75 32.24 1.71 o 1 1 4 202.57 176.78 3.57 o 2 1 4 1307.92 1396.81 37.45 o 3 1 4 1.15 5.72 5.82 o 4 1 4 37.44 45.03 3.49 o 5 1 4 122.26 105.20 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