#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:24:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224471.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_2224471_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Suchetan, P. A.' 'Fuess, Hartmut' _publ_section_title ; 2,2,2-Tribromo-N-(3-methylphenyl)acetamide ; _journal_coeditor_code TK2583 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3242 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.230 _cell_angle_gamma 90.000 _cell_length_a 11.3600 _cell_length_b 10.2800 _cell_length_c 20.2980 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8377 _cod_data_source_file tk2583Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TBA6 P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 663.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 2504.09 3329.72 90.62 o 4 0 0 44659.71 36284.27 389.24 o 6 0 0 491.53 622.27 50.92 o 8 0 0 396.29 384.93 62.14 o 10 0 0 672.34 730.16 81.13 o 12 0 0 572.90 540.28 69.05 o 1 1 0 30764.00 28270.67 193.33 o 2 1 0 3968.40 3306.42 84.58 o 3 1 0 24512.92 21469.69 250.29 o 4 1 0 1374.28 1435.28 46.61 o 5 1 0 5791.35 6031.12 162.26 o 6 1 0 7451.73 7476.76 204.55 o 7 1 0 3264.83 2500.31 89.76 o 8 1 0 54.30 -50.92 101.84 o 9 1 0 336.94 320.20 74.22 o 10 1 0 32.59 68.18 108.75 o 11 1 0 934.67 1013.24 92.35 o 12 1 0 168.30 89.76 135.50 o 13 1 0 39.38 74.22 50.06 o 0 2 0 47150.04 60058.35 422.90 o 1 2 0 21617.36 23098.30 223.53 o 2 2 0 127.86 110.47 25.03 o 3 2 0 4587.52 3485.07 96.66 o 4 2 0 3964.22 4566.50 126.01 o 5 2 0 265.48 271.00 36.25 o 6 2 0 1103.22 1109.04 61.28 o 7 2 0 336.02 409.96 50.92 o 8 2 0 375.65 394.42 62.14 o 9 2 0 2129.33 2369.12 111.34 o 10 2 0 107.77 150.17 68.18 o 11 2 0 38.84 -92.35 118.24 o 12 2 0 259.53 -32.80 140.68 o 13 2 0 6.35 31.07 86.31 o 1 3 0 347.26 314.16 31.93 o 2 3 0 109176.61 103803.84 652.48 o 3 3 0 905.56 1022.74 42.29 o 4 3 0 1825.82 1822.80 54.37 o 5 3 0 701.23 734.47 52.65 o 6 3 0 16822.90 15816.59 356.45 o 7 3 0 1550.00 1496.56 74.22 o 8 3 0 297.54 255.47 66.46 o 9 3 0 984.32 1243.68 88.90 o 10 3 0 3010.53 2962.91 123.42 o 11 3 0 159.21 231.30 63.87 o 12 3 0 87.94 172.61 61.28 o 0 4 0 325.31 298.62 38.84 o 1 4 0 936.77 1326.54 52.65 o 2 4 0 4030.58 5206.03 144.13 o 3 4 0 64121.01 63435.54 581.71 o 4 4 0 1486.66 1558.70 60.41 o 5 4 0 4045.04 4107.34 125.14 o 6 4 0 1600.50 1574.24 76.81 o 7 4 0 2683.73 2975.86 104.43 o 8 4 0 1151.00 943.33 84.58 o 9 4 0 4327.56 3939.91 145.00 o 10 4 0 453.23 485.91 81.13 o 11 4 0 207.63 170.89 61.28 o 12 4 0 164.86 129.46 55.24 o 1 5 0 2114.39 2748.87 87.17 o 2 5 0 11632.78 13331.82 290.85 o 3 5 0 159.38 195.92 37.11 o 4 5 0 165.71 180.38 41.43 o 5 5 0 3471.72 3566.20 109.61 o 6 5 0 5.90 19.85 90.62 o 7 5 0 2950.49 3105.32 117.38 o 8 5 0 1.69 -104.43 130.32 o 9 5 0 1730.48 1519.00 107.88 o 10 5 0 15.25 90.62 64.73 o 11 5 0 152.86 168.30 56.10 o 12 5 0 62.48 -48.33 88.03 o 0 6 0 55803.54 63759.19 767.27 o 1 6 0 9413.89 11365.75 315.02 o 2 6 0 1194.97 1704.56 73.36 o 3 6 0 2939.53 3654.23 115.65 o 4 6 0 1515.24 1974.70 79.40 o 5 6 0 259.54 449.66 50.92 o 6 6 0 403.55 398.74 58.69 o 7 6 0 2512.84 2844.67 116.51 o 8 6 0 1668.26 1528.49 110.47 o 9 6 0 93.14 66.46 119.97 o 10 6 0 2.29 48.33 109.61 o 11 6 0 3.38 19.85 48.33 o 1 7 0 15483.70 19822.96 459.15 o 2 7 0 659.02 745.69 72.50 o 3 7 0 5310.63 5599.59 161.39 o 4 7 0 22.78 113.93 56.96 o 5 7 0 191.23 288.26 63.00 o 6 7 0 324.50 353.86 68.18 o 7 7 0 1274.17 1376.59 99.25 o 8 7 0 19.25 -140.68 140.68 o 9 7 0 706.43 935.57 75.95 o 10 7 0 62.78 115.65 52.65 o 0 8 0 9907.77 10645.09 315.88 o 1 8 0 1371.82 1633.79 91.49 o 2 8 0 160.74 108.75 60.41 o 3 8 0 1423.84 1894.44 100.12 o 4 8 0 203.23 303.80 66.46 o 5 8 0 209.60 70.77 170.02 o 6 8 0 271.96 436.71 72.50 o 7 8 0 39.36 70.77 126.87 o 8 8 0 178.71 63.87 126.87 o 9 8 0 48.14 123.42 62.14 o 10 8 0 201.16 83.72 106.16 o 1 9 0 18.20 50.92 115.65 o 2 9 0 504.60 657.66 74.22 o 3 9 0 2218.60 3008.66 131.19 o 4 9 0 26.03 26.76 133.78 o 5 9 0 74.24 13.81 122.56 o 6 9 0 142.01 156.22 64.73 o 7 9 0 413.13 537.69 69.91 o 8 9 0 82.87 153.63 48.33 o 9 9 0 131.43 165.71 50.06 o 0 10 0 8016.82 9090.70 277.05 o 1 10 0 99.65 78.54 118.24 o 2 10 0 148.68 122.56 61.28 o 3 10 0 1485.14 2020.44 102.71 o 4 10 0 1400.30 1820.21 99.25 o 5 10 0 57.83 46.61 58.69 o 6 10 0 49.29 0.00 82.85 o 7 10 0 378.45 389.24 60.41 o 1 11 0 0.71 174.34 54.37 o 2 11 0 871.40 1060.71 79.40 o 3 11 0 308.73 347.82 65.59 o 4 11 0 120.98 213.18 60.41 o 5 11 0 0.73 18.12 80.27 o 0 12 0 425.18 310.70 49.19 o 1 12 0 470.68 385.79 56.10 o 2 12 0 0.06 -48.33 76.81 o -13 0 1 182.61 279.63 52.65 o -11 0 1 119.68 145.00 66.46 o -9 0 1 6303.12 5599.59 157.94 o -7 0 1 6227.65 5218.98 157.94 o -5 0 1 31758.16 31173.17 401.33 o -3 0 1 3729.74 3005.20 89.76 o -1 0 1 5220.30 5486.53 69.05 o 1 0 1 147468.20 109274.83 505.76 o 3 0 1 38678.41 35670.62 354.72 o 5 0 1 23950.46 21149.49 344.36 o 7 0 1 3547.44 3456.59 95.80 o 9 0 1 3088.50 3055.26 126.87 o 11 0 1 235.19 248.56 65.59 o 13 0 1 1149.23 1172.91 78.54 o -13 1 1 7.56 59.55 76.81 o -12 1 1 1524.06 1736.49 102.71 o -11 1 1 19.40 107.02 53.51 o -10 1 1 959.81 999.43 94.94 o -9 1 1 3051.62 3041.45 119.10 o -8 1 1 2847.51 2262.10 98.39 o -7 1 1 535.41 501.44 47.47 o -6 1 1 36980.82 36217.81 497.99 o -5 1 1 30647.84 30101.24 396.15 o -4 1 1 7637.10 6664.62 162.26 o -3 1 1 150.55 257.19 31.07 o -2 1 1 2465.09 2341.50 63.00 o -1 1 1 2456.43 2168.03 59.55 o 0 1 1 34.35 60.96 13.72 o 1 1 1 14687.91 13620.95 136.36 o 2 1 1 85434.30 81367.52 473.82 o 3 1 1 1209.47 1341.21 42.29 o 4 1 1 5147.79 4052.11 123.42 o 5 1 1 1861.06 1815.90 62.14 o 6 1 1 2.67 -46.61 79.40 o 7 1 1 178.79 186.42 42.29 o 8 1 1 5956.43 5294.93 159.67 o 9 1 1 2479.36 2441.62 114.79 o 10 1 1 81.03 108.75 68.18 o 11 1 1 1054.02 1153.06 90.62 o 12 1 1 20.14 44.02 88.90 o 13 1 1 732.83 767.27 63.00 o -13 2 1 303.33 404.78 56.96 o -12 2 1 15.93 -55.24 111.34 o -11 2 1 1110.31 1229.87 93.21 o -10 2 1 9.72 13.81 67.32 o -9 2 1 1183.33 1206.57 84.58 o -8 2 1 1.01 -81.99 112.20 o -7 2 1 1445.73 1280.79 75.09 o -6 2 1 8407.99 8426.14 242.52 o -5 2 1 2.71 30.21 65.59 o -4 2 1 22903.52 24441.24 318.47 o -3 2 1 54647.84 50908.96 407.37 o -2 2 1 122.27 101.84 25.89 o -1 2 1 7607.01 7750.36 135.50 o 0 2 1 3734.23 6488.76 95.44 o 1 2 1 6569.27 6507.54 117.38 o 2 2 1 6526.54 6183.02 127.73 o 3 2 1 11873.99 13171.29 214.04 o 4 2 1 1867.28 1613.94 54.37 o 5 2 1 74.84 5.18 65.59 o 6 2 1 6.46 -42.29 77.68 o 7 2 1 9358.71 7512.15 237.34 o 8 2 1 190.10 171.75 53.51 o 9 2 1 3710.54 3384.95 126.87 o 10 2 1 2871.60 2899.91 123.42 o 11 2 1 174.80 270.14 76.81 o 12 2 1 1829.44 1720.96 94.94 o 13 2 1 140.90 200.23 51.78 o -13 3 1 317.43 422.04 59.55 o -12 3 1 327.57 441.03 63.00 o -11 3 1 27.73 78.54 130.32 o -10 3 1 7.69 -26.76 68.18 o -9 3 1 2510.10 2376.89 113.06 o -8 3 1 2610.80 2568.49 99.25 o -7 3 1 189.56 420.31 55.24 o -6 3 1 1425.29 1283.38 65.59 o -5 3 1 428.77 844.08 51.78 o -4 3 1 27.02 136.36 31.07 o -3 3 1 27547.89 26832.80 321.92 o -2 3 1 33019.00 36614.82 364.21 o -1 3 1 16370.04 20419.34 271.00 o 0 3 1 5294.57 7203.06 128.17 o 1 3 1 8490.84 9082.93 170.02 o 2 3 1 1.07 35.39 56.10 o 3 3 1 43166.64 38828.59 399.60 o 4 3 1 483.29 382.34 37.98 o 5 3 1 331.93 219.22 42.29 o 6 3 1 3410.53 3116.54 92.35 o 7 3 1 7983.78 8061.92 227.85 o 8 3 1 1072.78 1092.64 78.54 o 9 3 1 1483.69 1396.44 103.57 o 10 3 1 263.09 193.33 82.85 o 11 3 1 3325.40 3631.79 138.09 o 12 3 1 57.55 78.54 107.88 o -12 4 1 225.26 213.18 57.83 o -11 4 1 346.61 359.90 74.22 o -10 4 1 6.62 80.27 134.64 o -9 4 1 108.11 223.53 65.59 o -8 4 1 6102.99 6099.31 180.38 o -7 4 1 667.82 1193.62 81.99 o -6 4 1 2030.23 2306.12 84.58 o -5 4 1 67.62 6.90 81.99 o -4 4 1 7158.56 7220.43 213.18 o -3 4 1 203.93 189.01 37.98 o -2 4 1 3213.14 4070.23 129.46 o -1 4 1 4.01 75.95 33.66 o 0 4 1 3693.76 5290.79 318.90 o 1 4 1 320.01 291.72 32.80 o 2 4 1 8424.46 9365.16 208.00 o 3 4 1 495.29 407.37 37.11 o 4 4 1 55822.38 55751.64 593.79 o 5 4 1 434.41 542.87 50.06 o 6 4 1 886.21 917.44 69.91 o 7 4 1 3627.42 3641.29 116.51 o 8 4 1 1619.18 1848.69 97.53 o 9 4 1 166.24 119.10 119.10 o 10 4 1 1039.60 1188.45 94.94 o 11 4 1 558.33 436.71 70.77 o 12 4 1 266.02 308.98 52.65 o -12 5 1 1195.75 1399.03 84.58 o -11 5 1 1.61 -23.30 103.57 o -10 5 1 769.40 785.39 91.49 o -9 5 1 314.95 434.12 81.13 o -8 5 1 1288.92 1513.82 104.43 o -7 5 1 36.53 93.21 57.83 o -6 5 1 4215.98 4704.59 139.82 o -5 5 1 9179.59 10945.43 323.65 o -4 5 1 1184.78 1572.51 63.00 o -3 5 1 870.54 865.66 50.92 o -2 5 1 2495.71 3291.74 100.98 o -1 5 1 4425.28 6183.02 184.70 o 0 5 1 28.55 -37.96 61.58 o 1 5 1 5725.62 6507.54 184.70 o 2 5 1 7258.61 9224.48 245.11 o 3 5 1 1305.17 1594.09 60.41 o 4 5 1 1872.36 1819.35 70.77 o 5 5 1 1194.20 1307.55 69.05 o 6 5 1 1926.54 1883.22 91.49 o 7 5 1 75.58 70.77 118.24 o 8 5 1 1774.45 2010.09 117.38 o 9 5 1 273.36 347.82 66.46 o 10 5 1 1599.13 1553.52 102.71 o 11 5 1 584.16 548.05 75.09 o 12 5 1 0.73 -68.18 83.72 o -11 6 1 391.86 462.60 70.77 o -10 6 1 0.69 37.11 62.14 o -9 6 1 729.40 889.82 95.80 o -8 6 1 1071.20 1172.91 97.53 o -7 6 1 4760.12 5222.43 170.02 o -6 6 1 2554.95 3105.32 118.24 o -5 6 1 2723.87 3010.38 102.71 o -4 6 1 1856.14 2108.48 90.62 o -3 6 1 891.30 1406.80 69.05 o -2 6 1 1179.81 1222.97 67.32 o -1 6 1 1078.14 1403.35 72.50 o 0 6 1 22333.81 25900.13 342.98 o 1 6 1 24953.85 31110.17 518.70 o 2 6 1 84.84 157.94 47.47 o 3 6 1 8.07 39.70 39.70 o 4 6 1 12938.24 13896.27 362.49 o 5 6 1 405.37 485.91 62.14 o 6 6 1 238.21 117.38 58.69 o 7 6 1 876.98 909.67 77.68 o 8 6 1 329.77 353.00 81.13 o 9 6 1 406.00 549.77 78.54 o 10 6 1 436.94 522.16 71.63 o 11 6 1 2.61 46.61 46.61 o -11 7 1 55.68 67.32 44.88 o -10 7 1 109.96 201.96 63.87 o -9 7 1 5.71 129.46 64.73 o -8 7 1 81.85 143.27 71.63 o -7 7 1 0.00 115.65 57.83 o -6 7 1 14998.92 17128.46 512.66 o -5 7 1 1140.53 1293.74 101.84 o -4 7 1 1315.80 1787.41 92.35 o -3 7 1 824.93 1105.59 86.31 o -2 7 1 5702.31 6517.89 195.05 o -1 7 1 35.37 -19.85 100.98 o 0 7 1 643.07 703.47 66.46 o 1 7 1 3192.41 3509.24 101.84 o 2 7 1 9408.89 12514.49 321.92 o 3 7 1 3343.05 4100.44 126.01 o 4 7 1 301.62 189.88 67.32 o 5 7 1 4.13 99.25 111.34 o 6 7 1 2036.05 2118.83 120.83 o 7 7 1 254.98 362.49 69.91 o 8 7 1 123.08 95.80 136.36 o 9 7 1 3.75 49.19 98.39 o 10 7 1 236.42 173.48 61.28 o -10 8 1 118.68 85.44 54.37 o -9 8 1 1.64 0.00 83.72 o -8 8 1 85.22 50.92 114.79 o -7 8 1 94.35 197.64 70.77 o -6 8 1 344.00 523.02 72.50 o -5 8 1 578.88 770.72 83.72 o -4 8 1 1300.73 1640.69 104.43 o -3 8 1 144.64 185.56 74.22 o -2 8 1 10.41 60.41 48.33 o -1 8 1 347.49 449.66 62.14 o 0 8 1 394.09 632.29 153.19 o 1 8 1 3701.37 4079.72 136.36 o 2 8 1 225.05 189.01 66.46 o 3 8 1 13.00 75.95 63.00 o 4 8 1 54.90 12.95 107.02 o 5 8 1 741.07 995.12 85.44 o 6 8 1 476.76 504.90 86.31 o 7 8 1 32.41 111.34 69.91 o 8 8 1 160.59 112.20 62.14 o 9 8 1 20.85 -19.85 100.98 o -9 9 1 7.88 0.00 66.46 o -8 9 1 15.26 78.54 49.19 o -7 9 1 18.87 129.46 58.69 o -6 9 1 709.91 1105.59 90.62 o -5 9 1 849.30 1134.07 94.94 o -4 9 1 620.42 663.70 79.40 o -3 9 1 533.73 674.92 79.40 o -2 9 1 4563.58 5918.92 177.79 o -1 9 1 544.30 713.76 79.40 o 0 9 1 612.53 830.02 113.06 o 1 9 1 23.58 88.03 50.06 o 2 9 1 213.64 222.67 74.22 o 3 9 1 1435.49 1558.70 100.12 o 4 9 1 59.95 13.81 67.32 o 5 9 1 9.82 -137.23 137.23 o 6 9 1 68.07 25.89 104.43 o 7 9 1 60.09 -126.87 126.87 o 8 9 1 45.89 102.71 46.61 o -7 10 1 116.21 88.90 53.51 o -6 10 1 0.08 42.29 95.80 o -5 10 1 997.38 1142.70 83.72 o -4 10 1 607.15 857.89 88.03 o -3 10 1 1492.58 2020.44 118.24 o -2 10 1 172.49 152.76 69.05 o -1 10 1 402.52 551.50 81.13 o 0 10 1 620.39 673.03 57.98 o 1 10 1 2888.63 3183.86 126.01 o 2 10 1 0.11 0.00 119.97 o 3 10 1 1400.18 1384.36 94.07 o 4 10 1 2997.96 3492.84 133.78 o 5 10 1 727.90 707.72 80.27 o 6 10 1 55.84 60.41 50.92 o 7 10 1 557.32 589.48 57.83 o -5 11 1 158.38 208.00 44.88 o -4 11 1 0.40 20.71 92.35 o -3 11 1 39.71 -54.37 108.75 o -2 11 1 159.42 178.66 56.10 o -1 11 1 251.40 254.61 66.46 o 0 11 1 107.05 92.35 38.45 o 1 11 1 0.41 87.17 54.37 o 2 11 1 328.19 295.17 63.00 o 3 11 1 1346.23 1434.42 85.44 o 4 11 1 78.19 108.75 49.19 o 5 11 1 17.06 43.15 86.31 o -2 12 1 17.98 -41.43 75.09 o -1 12 1 6.51 34.52 41.43 o 0 12 1 194.67 298.83 88.03 o 1 12 1 90.12 6.90 69.91 o 2 12 1 0.87 -13.81 69.91 o -12 0 2 882.57 931.25 81.13 o -10 0 2 141.26 214.90 67.32 o -8 0 2 3786.00 3700.84 115.65 o -6 0 2 9512.55 8911.18 248.56 o -4 0 2 188897.20 163485.03 908.81 o -2 0 2 1920.67 1443.05 44.88 o 0 0 2 3708.29 3905.72 174.34 o 2 0 2 28005.84 21776.08 254.61 o 4 0 2 58446.68 49809.41 505.76 o 6 0 2 5969.94 5383.82 168.30 o 8 0 2 23108.54 20959.62 507.48 o 10 0 2 177.27 217.49 68.18 o 12 0 2 33.93 285.68 55.24 o -13 1 2 22.98 78.54 87.17 o -12 1 2 333.72 347.82 69.91 o -11 1 2 57.76 -135.50 135.50 o -10 1 2 901.08 878.60 93.21 o -9 1 2 469.88 523.88 69.91 o -8 1 2 2625.52 2518.43 96.66 o -7 1 2 913.80 871.70 63.00 o -6 1 2 2490.65 2420.91 79.40 o -5 1 2 60487.91 54349.15 535.10 o -4 1 2 2880.28 3016.42 90.62 o -3 1 2 12810.01 12471.34 182.11 o -2 1 2 1050.15 1628.61 48.33 o -1 1 2 8699.04 7960.94 118.24 o 0 1 2 2.62 51.15 16.44 o 1 1 2 1719.24 2407.10 68.18 o 2 1 2 2485.46 3354.75 94.07 o 3 1 2 8281.89 7378.37 166.57 o 4 1 2 3912.82 3201.98 101.84 o 5 1 2 8759.96 7257.54 208.00 o 6 1 2 973.09 799.20 56.10 o 7 1 2 16232.99 14736.03 378.02 o 8 1 2 24.84 -33.66 112.20 o 9 1 2 33.29 0.00 117.38 o 10 1 2 479.94 502.31 81.13 o 11 1 2 156.16 102.71 63.87 o 12 1 2 441.30 529.06 64.73 o 13 1 2 31.05 71.63 50.06 o -13 2 2 0.08 -57.83 90.62 o -12 2 2 188.01 79.40 124.28 o -11 2 2 707.56 713.76 81.13 o -10 2 2 1.54 12.95 133.78 o -9 2 2 814.11 990.80 83.72 o -8 2 2 2091.30 2062.73 91.49 o -7 2 2 1191.05 1213.47 74.22 o -6 2 2 260.78 154.49 38.84 o -5 2 2 2944.91 2779.08 84.58 o -4 2 2 4276.46 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