#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215031.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_2215031_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; 2,2-Dichloro-N-(3,4-dichlorophenyl)acetamide ; _journal_coeditor_code BT2485 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3875 _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 111.230 _cell_angle_gamma 90.000 _cell_length_a 11.8980 _cell_length_b 10.3100 _cell_length_c 9.2120 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8372 _[local]_cod_data_source_file bt2485Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GA32 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.25 _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 6.25 8.47 3.41 o 2 0 0 4592.40 4557.90 61.98 o 3 0 0 2834.69 2951.05 47.90 o 4 0 0 3048.45 3263.19 95.74 o 5 0 0 322.74 389.43 22.79 o 6 0 0 1737.00 2023.83 63.47 o 7 0 0 1941.16 1956.73 90.22 o 8 0 0 893.77 964.29 37.05 o 9 0 0 118.15 119.20 6.09 o 10 0 0 2505.34 2550.37 89.56 o 11 0 0 144.67 137.83 4.86 o 12 0 0 567.89 589.17 6.64 o 13 0 0 56.09 58.06 2.67 o 1 1 0 198.37 168.09 3.42 o 2 1 0 672.04 646.13 4.81 o 3 1 0 5827.38 6051.14 381.11 o 4 1 0 287.57 311.35 11.18 o 5 1 0 992.30 1253.13 47.67 o 6 1 0 121.46 123.64 2.64 o 7 1 0 1274.16 1398.67 31.80 o 8 1 0 39.56 52.33 15.27 o 9 1 0 133.63 151.26 5.88 o 10 1 0 1.69 2.79 1.99 o 11 1 0 497.77 540.96 7.36 o 12 1 0 2.23 3.71 1.49 o 13 1 0 46.22 40.07 2.88 o 0 2 0 1178.06 1174.86 8.64 o 1 2 0 3054.43 2976.50 91.43 o 2 2 0 426.28 403.93 20.04 o 3 2 0 2616.26 2543.65 14.78 o 4 2 0 7176.58 7434.08 278.77 o 5 2 0 4888.72 5176.05 374.80 o 6 2 0 765.27 837.00 45.04 o 7 2 0 35.95 31.35 2.06 o 8 2 0 2732.10 3039.35 18.73 o 9 2 0 203.79 218.58 8.34 o 10 2 0 185.96 196.60 4.29 o 11 2 0 5.47 2.01 1.66 o 12 2 0 0.04 0.06 1.34 o 13 2 0 48.72 38.09 1.18 o 1 3 0 43.15 30.82 3.30 o 2 3 0 5737.57 5287.11 308.99 o 3 3 0 342.45 311.13 29.15 o 4 3 0 24.89 16.17 1.60 o 5 3 0 1181.01 1336.57 17.61 o 6 3 0 191.06 211.70 4.85 o 7 3 0 361.05 439.54 12.61 o 8 3 0 0.01 8.77 6.71 o 9 3 0 85.86 97.91 6.03 o 10 3 0 79.93 67.25 2.40 o 11 3 0 70.15 69.03 5.40 o 12 3 0 265.22 237.66 17.49 o 0 4 0 84.89 80.86 2.71 o 1 4 0 5276.54 4999.20 19.68 o 2 4 0 1679.79 1563.28 50.82 o 3 4 0 1037.78 938.65 104.93 o 4 4 0 0.76 2.33 1.38 o 5 4 0 45.79 51.39 3.78 o 6 4 0 44.76 47.61 9.70 o 7 4 0 121.56 123.16 2.94 o 8 4 0 365.22 371.13 34.84 o 9 4 0 100.61 121.65 11.80 o 10 4 0 35.04 44.53 4.53 o 11 4 0 5.14 7.85 5.32 o 12 4 0 11.46 13.74 1.17 o 1 5 0 0.74 1.52 1.54 o 2 5 0 840.22 810.16 29.56 o 3 5 0 451.80 439.87 30.68 o 4 5 0 431.82 438.93 41.57 o 5 5 0 104.02 97.66 3.95 o 6 5 0 46.23 42.58 6.75 o 7 5 0 223.33 242.34 13.52 o 8 5 0 472.38 517.22 37.02 o 9 5 0 63.81 68.83 2.75 o 10 5 0 124.50 118.99 11.23 o 11 5 0 18.30 15.17 2.67 o 12 5 0 90.57 85.28 1.81 o 0 6 0 2964.43 3162.43 24.28 o 1 6 0 783.46 794.21 13.81 o 2 6 0 1693.88 1589.38 40.30 o 3 6 0 838.05 826.24 51.98 o 4 6 0 1315.59 1335.25 130.26 o 5 6 0 2254.25 2361.02 135.33 o 6 6 0 0.27 19.90 15.26 o 7 6 0 69.74 70.50 2.57 o 8 6 0 36.67 38.06 3.97 o 9 6 0 5.70 3.75 1.90 o 10 6 0 270.39 274.77 8.75 o 11 6 0 213.02 192.20 3.35 o 1 7 0 131.46 124.76 3.16 o 2 7 0 158.76 134.43 7.83 o 3 7 0 34.70 27.00 1.94 o 4 7 0 56.40 44.57 3.54 o 5 7 0 2.89 3.55 4.10 o 6 7 0 423.26 451.27 7.35 o 7 7 0 278.45 280.13 5.61 o 8 7 0 4.56 4.39 1.53 o 9 7 0 23.48 33.65 1.67 o 10 7 0 16.89 17.64 3.15 o 0 8 0 0.75 7.68 2.41 o 1 8 0 25.84 25.54 2.14 o 2 8 0 0.74 -1.85 2.73 o 3 8 0 315.06 342.16 6.36 o 4 8 0 685.56 735.40 32.75 o 5 8 0 1109.09 1117.49 12.48 o 6 8 0 73.94 89.77 2.61 o 7 8 0 2.15 0.68 2.10 o 8 8 0 231.63 247.69 4.68 o 9 8 0 20.84 21.00 2.62 o 10 8 0 47.70 46.03 1.23 o 1 9 0 5.63 5.38 1.75 o 2 9 0 555.10 573.44 10.93 o 3 9 0 1.40 1.17 3.88 o 4 9 0 33.10 31.43 3.65 o 5 9 0 0.46 1.51 2.22 o 6 9 0 171.17 164.77 3.43 o 7 9 0 42.75 40.34 1.74 o 8 9 0 40.24 45.58 1.57 o 9 9 0 3.43 3.16 1.37 o 0 10 0 359.31 377.69 9.00 o 1 10 0 5.06 7.15 1.72 o 2 10 0 3.09 1.88 2.10 o 3 10 0 229.01 241.58 4.84 o 4 10 0 2.25 5.14 1.53 o 5 10 0 228.51 258.90 4.73 o 6 10 0 0.41 -2.23 2.23 o 7 10 0 45.36 57.11 1.57 o 1 11 0 2.41 0.77 1.59 o 2 11 0 88.69 93.12 2.19 o 3 11 0 1.33 1.37 1.38 o 4 11 0 18.47 14.36 1.31 o 5 11 0 19.01 18.56 1.21 o 0 12 0 1.10 0.26 1.93 o 1 12 0 32.86 41.87 1.48 o 2 12 0 0.67 0.71 1.33 o -13 1 1 19.54 16.67 1.18 o -12 1 1 51.39 45.80 1.93 o -11 1 1 53.86 58.60 2.95 o -10 1 1 270.84 297.66 12.74 o -9 1 1 1127.22 1231.01 11.63 o -8 1 1 407.19 437.57 12.18 o -7 1 1 189.28 221.07 6.05 o -6 1 1 188.55 220.79 4.45 o -5 1 1 171.80 205.54 15.96 o -4 1 1 5677.76 5826.05 307.61 o -3 1 1 131.05 127.74 2.48 o -2 1 1 862.18 859.57 16.70 o -1 1 1 745.91 728.85 7.18 o 0 1 1 890.78 778.47 20.54 o 1 1 1 133.12 130.71 10.96 o 2 1 1 2209.53 2175.69 10.40 o 3 1 1 6102.34 6058.59 175.35 o 4 1 1 1507.69 1528.86 41.81 o 5 1 1 33.72 32.22 1.85 o 6 1 1 2890.93 3030.02 43.77 o 7 1 1 82.75 100.23 2.68 o 8 1 1 295.89 318.19 6.24 o 9 1 1 511.53 531.27 17.60 o 10 1 1 49.84 46.18 2.13 o 11 1 1 52.73 60.57 3.51 o 12 1 1 125.55 108.50 2.32 o -13 2 1 32.35 34.66 2.11 o -12 2 1 8.71 6.09 1.48 o -11 2 1 109.51 112.50 4.49 o -10 2 1 20.16 21.86 2.02 o -9 2 1 4.67 9.11 1.89 o -8 2 1 180.65 209.36 4.40 o -7 2 1 2546.98 2861.23 50.11 o -6 2 1 984.21 985.05 33.46 o -5 2 1 3015.53 3167.19 194.67 o -4 2 1 3251.23 3209.62 14.83 o -3 2 1 1.24 0.56 2.04 o -2 2 1 447.57 435.79 21.53 o -1 2 1 2706.11 2610.16 48.30 o 0 2 1 3018.83 3002.35 21.24 o 1 2 1 4794.13 4592.57 66.02 o 2 2 1 2869.22 2845.35 61.38 o 3 2 1 8301.84 8457.79 536.18 o 4 2 1 1047.73 1098.27 63.23 o 5 2 1 78.35 120.92 6.98 o 6 2 1 816.06 936.92 63.53 o 7 2 1 1722.35 1884.78 14.23 o 8 2 1 247.51 282.55 5.52 o 9 2 1 39.30 32.18 3.82 o 10 2 1 0.14 -1.67 2.31 o 11 2 1 132.93 131.42 6.63 o 12 2 1 26.10 26.46 1.23 o -13 3 1 71.99 74.51 3.69 o -12 3 1 619.07 652.63 51.12 o -11 3 1 0.09 0.72 1.75 o -10 3 1 2763.20 2718.56 23.25 o -9 3 1 327.73 341.49 14.42 o -8 3 1 1805.34 1889.83 71.52 o -7 3 1 678.16 696.44 16.63 o -6 3 1 1859.24 1969.70 13.49 o -5 3 1 1219.07 1411.16 74.88 o -4 3 1 1046.23 1056.77 133.15 o -3 3 1 1146.72 1118.43 138.10 o -2 3 1 6.37 20.79 9.12 o -1 3 1 1071.38 994.56 23.50 o 0 3 1 19985.72 19455.45 68.73 o 1 3 1 9416.75 8711.03 191.08 o 2 3 1 856.14 804.96 40.65 o 3 3 1 12.06 17.82 1.42 o 4 3 1 7806.61 8353.87 31.01 o 5 3 1 33.68 45.96 4.79 o 6 3 1 206.01 209.61 4.19 o 7 3 1 283.11 321.81 14.75 o 8 3 1 14.44 22.09 3.00 o 9 3 1 251.54 265.75 13.15 o 10 3 1 324.51 337.75 21.39 o 11 3 1 283.35 257.58 15.57 o 12 3 1 20.03 23.85 1.10 o -12 4 1 18.79 23.63 1.43 o -11 4 1 16.09 24.98 1.65 o -10 4 1 229.93 230.75 4.63 o -9 4 1 79.03 78.96 2.52 o -8 4 1 826.77 876.84 9.64 o -7 4 1 281.11 281.54 18.02 o -6 4 1 117.83 106.15 4.05 o -5 4 1 83.70 84.87 13.10 o -4 4 1 16.20 25.03 4.93 o -3 4 1 1296.41 1192.05 83.11 o -2 4 1 4.31 16.15 5.93 o -1 4 1 3161.90 3161.76 41.87 o 0 4 1 2003.46 1873.28 90.24 o 1 4 1 769.66 725.25 6.66 o 2 4 1 297.95 236.27 12.16 o 3 4 1 1871.17 1887.60 79.08 o 4 4 1 386.48 451.12 10.20 o 5 4 1 259.63 265.91 15.78 o 6 4 1 160.86 173.19 5.59 o 7 4 1 940.55 1027.99 43.27 o 8 4 1 8.50 15.75 1.94 o 9 4 1 188.99 196.40 18.92 o 10 4 1 19.16 14.20 2.11 o 11 4 1 395.15 375.58 23.58 o -12 5 1 17.14 21.67 1.26 o -11 5 1 265.29 269.90 14.75 o -10 5 1 0.20 3.47 1.29 o -9 5 1 31.00 25.07 2.02 o -8 5 1 5.31 8.34 1.77 o -7 5 1 483.77 485.93 8.73 o -6 5 1 499.62 541.63 7.39 o -5 5 1 1495.70 1591.80 210.48 o -4 5 1 6661.03 7000.07 727.01 o -3 5 1 284.17 272.40 11.41 o -2 5 1 2019.91 2068.16 43.78 o -1 5 1 233.19 192.56 6.39 o 0 5 1 2663.73 2670.34 101.92 o 1 5 1 179.79 167.01 3.30 o 2 5 1 163.76 153.22 3.30 o 3 5 1 120.44 146.61 14.72 o 4 5 1 203.55 191.86 4.36 o 5 5 1 2714.84 2675.34 41.74 o 6 5 1 20.60 24.42 2.05 o 7 5 1 211.40 214.63 8.62 o 8 5 1 1100.79 1206.20 101.76 o 9 5 1 612.11 645.14 45.47 o 10 5 1 149.62 155.18 4.20 o 11 5 1 16.00 14.57 1.18 o -11 6 1 16.34 16.81 1.52 o -10 6 1 56.22 46.21 1.89 o -9 6 1 0.65 1.73 1.72 o -8 6 1 549.20 556.27 12.58 o -7 6 1 29.05 26.66 2.00 o -6 6 1 376.95 357.91 7.46 o -5 6 1 173.56 166.99 3.64 o -4 6 1 38.36 44.31 7.14 o -3 6 1 243.61 243.76 25.34 o -2 6 1 851.76 796.23 30.66 o -1 6 1 43.46 46.70 1.98 o 0 6 1 1381.16 1468.18 41.77 o 1 6 1 15.25 10.14 1.67 o 2 6 1 1945.62 1803.63 19.45 o 3 6 1 19.80 27.09 5.55 o 4 6 1 71.69 71.56 6.68 o 5 6 1 56.40 61.67 5.14 o 6 6 1 498.80 468.62 15.78 o 7 6 1 4.03 5.53 1.81 o 8 6 1 173.11 178.72 14.20 o 9 6 1 35.47 32.57 1.88 o 10 6 1 13.02 12.68 1.97 o 11 6 1 38.53 27.44 1.06 o -11 7 1 5.76 4.95 1.01 o -10 7 1 28.07 31.20 1.60 o -9 7 1 747.09 784.57 8.29 o -8 7 1 23.54 24.67 1.79 o -7 7 1 1.24 1.86 2.09 o -6 7 1 301.77 306.57 8.86 o -5 7 1 153.01 129.75 3.00 o -4 7 1 12.36 18.29 4.77 o -3 7 1 12.22 13.94 1.77 o -2 7 1 149.44 138.76 3.04 o -1 7 1 256.59 232.44 17.28 o 0 7 1 13.11 18.29 1.84 o 1 7 1 1798.96 1684.85 46.13 o 2 7 1 263.70 257.40 5.44 o 3 7 1 291.59 280.93 19.36 o 4 7 1 1184.94 1169.71 29.07 o 5 7 1 749.84 809.19 16.72 o 6 7 1 4.93 0.48 2.64 o 7 7 1 38.78 33.25 2.00 o 8 7 1 103.24 106.77 2.54 o 9 7 1 95.09 100.09 2.84 o 10 7 1 48.97 46.71 1.35 o -10 8 1 152.23 165.55 4.44 o -9 8 1 69.75 92.88 2.14 o -8 8 1 37.32 31.82 2.15 o -7 8 1 111.38 128.60 3.92 o -6 8 1 2.28 3.78 1.75 o -5 8 1 4.70 4.08 2.08 o -4 8 1 553.51 540.87 51.95 o -3 8 1 268.52 263.38 5.01 o -2 8 1 1898.35 1977.01 60.08 o -1 8 1 79.01 75.78 2.75 o 0 8 1 638.75 684.62 9.52 o 1 8 1 47.83 48.60 2.26 o 2 8 1 317.13 309.31 7.32 o 3 8 1 4.14 2.23 3.54 o 4 8 1 81.65 87.46 5.55 o 5 8 1 1.71 -0.38 2.37 o 6 8 1 494.54 507.02 13.66 o 7 8 1 14.13 17.34 1.52 o 8 8 1 87.65 95.17 2.75 o 9 8 1 64.14 57.94 2.93 o -9 9 1 10.13 7.95 1.02 o -8 9 1 4.39 8.56 1.23 o -7 9 1 12.42 15.01 2.06 o -6 9 1 15.60 21.33 1.70 o -5 9 1 593.92 597.47 12.55 o -4 9 1 291.61 320.53 28.43 o -3 9 1 75.75 72.29 3.04 o -2 9 1 25.16 27.54 2.04 o -1 9 1 574.13 579.80 34.10 o 0 9 1 202.31 222.23 11.81 o 1 9 1 0.36 3.40 1.90 o 2 9 1 191.65 191.21 3.91 o 3 9 1 200.61 209.12 4.41 o 4 9 1 1.75 4.23 1.85 o 5 9 1 136.52 138.05 2.94 o 6 9 1 110.47 116.43 2.54 o 7 9 1 63.77 69.95 1.87 o 8 9 1 9.02 7.41 1.06 o -8 10 1 2.47 3.62 0.87 o -7 10 1 3.81 5.79 1.10 o -6 10 1 75.24 80.82 2.01 o -5 10 1 17.60 13.50 2.93 o -4 10 1 0.04 6.21 3.67 o -3 10 1 44.02 44.76 2.05 o -2 10 1 32.77 29.33 1.79 o -1 10 1 5.52 7.36 1.44 o 0 10 1 2.93 0.12 2.29 o 1 10 1 19.16 14.72 2.52 o 2 10 1 38.85 37.38 1.94 o 3 10 1 0.01 -0.17 2.08 o 4 10 1 98.05 93.03 2.35 o 5 10 1 17.94 18.01 1.43 o 6 10 1 46.10 39.87 1.51 o 7 10 1 11.17 13.98 1.56 o -6 11 1 0.23 2.83 1.58 o -5 11 1 320.40 323.71 4.41 o -4 11 1 233.38 262.61 4.32 o -3 11 1 28.60 30.53 1.53 o -2 11 1 17.34 19.53 1.43 o -1 11 1 23.06 28.53 1.61 o 0 11 1 50.90 55.00 1.88 o 1 11 1 12.69 14.74 1.91 o 2 11 1 92.17 95.23 3.01 o 3 11 1 132.51 140.56 4.81 o 4 11 1 83.22 78.46 1.82 o 5 11 1 4.81 6.40 0.94 o -3 12 1 73.64 73.83 2.51 o -2 12 1 96.82 109.98 5.42 o -1 12 1 15.04 12.56 1.18 o 0 12 1 25.37 32.56 2.32 o 1 12 1 8.12 8.16 0.98 o 2 12 1 0.83 0.02 1.17 o -13 0 2 300.95 270.54 4.31 o -12 0 2 63.42 66.48 3.06 o -11 0 2 3.28 7.47 2.24 o -10 0 2 2371.92 2370.08 146.79 o -9 0 2 2574.60 2650.76 148.89 o -8 0 2 1867.48 1934.62 139.89 o -7 0 2 186.32 169.48 15.68 o -6 0 2 8883.01 9913.95 591.01 o -5 0 2 531.73 646.13 50.88 o -4 0 2 2692.64 2713.26 140.85 o -3 0 2 7952.11 8031.14 100.21 o -2 0 2 9.40 7.41 1.24 o -1 0 2 6300.74 6272.13 20.58 o 0 0 2 198.99 154.47 4.00 o 1 0 2 219.06 195.56 11.80 o 2 0 2 1470.02 1589.61 77.40 o 3 0 2 1287.07 1452.13 59.77 o 4 0 2 5800.70 6205.65 220.50 o 5 0 2 5229.18 5685.59 25.98 o 6 0 2 102.05 113.28 2.76 o 7 0 2 400.89 406.58 19.43 o 8 0 2 1749.73 1749.53 69.92 o 9 0 2 658.23 677.55 20.66 o 10 0 2 392.30 390.48 6.27 o 11 0 2 1.46 3.65 1.56 o 12 0 2 23.07 20.77 1.06 o -13 1 2 16.56 15.85 1.35 o -12 1 2 182.95 179.02 7.82 o -11 1 2 234.07 234.38 17.14 o -10 1 2 1146.47 1162.05 101.25 o -9 1 2 55.08 68.10 8.85 o -8 1 2 516.96 550.60 43.60 o -7 1 2 3247.20 3599.09 397.63 o -6 1 2 187.96 207.89 31.99 o -5 1 2 548.33 616.69 6.39 o -4 1 2 8.22 9.95 1.95 o -3 1 2 9801.12 9760.58 159.02 o -2 1 2 3601.30 3982.43 136.71 o -1 1 2 3721.69 3689.00 87.94 o 0 1 2 16760.36 17101.98 615.55 o 1 1 2 1567.17 1590.52 52.60 o 2 1 2 305.20 296.41 12.94 o 3 1 2 1232.06 1209.67 38.29 o 4 1 2 19.35 33.01 1.80 o 5 1 2 2110.69 2092.21 13.92 o 6 1 2 787.35 812.98 15.99 o 7 1 2 1330.78 1346.84 47.42 o 8 1 2 88.88 93.99 2.77 o 9 1 2 67.27 64.72 3.15 o 10 1 2 76.32 65.65 2.20 o 11 1 2 177.14 169.92 3.38 o 12 1 2 0.05 0.92 0.91 o -13 2 2 184.98 192.74 9.68 o -12 2 2 1.71 1.56 1.85 o -11 2 2 11.67 8.83 1.57 o -10 2 2 1164.00 1168.69 57.58 o -9 2 2 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