#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213081.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_2213081_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Vijesh, A. M.' 'Narayana, B.' 'Sarojini, B. K.' 'Bolte, Michael' _publ_section_title ; 2,3-Dibromo-1-(3-bromo-2-thienyl)-3-(4-fluorophenyl)propan-1-one ; _journal_coeditor_code AT2250 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2198 _journal_page_last o2199 _journal_volume 63 _journal_year 2007 _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 104.010 _cell_angle_gamma 90.000 _cell_length_a 11.8008 _cell_length_b 7.5062 _cell_length_c 16.7580 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file at2250Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat79 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.35 _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 2822.13 3154.99 205.15 o 4 0 0 7997.49 9085.26 287.60 o 6 0 0 573.88 640.83 174.29 o 8 0 0 3248.62 2741.38 158.52 o 10 0 0 5113.78 4137.71 443.09 o 12 0 0 268.77 276.91 80.71 o 2 1 0 5569.30 5223.39 268.07 o 3 1 0 7963.07 9997.93 1497.66 o 4 1 0 4810.73 4753.15 582.18 o 5 1 0 297.02 419.58 109.46 o 6 1 0 35632.26 35410.97 821.03 o 7 1 0 640.42 614.84 100.96 o 8 1 0 751.45 777.44 121.24 o 9 1 0 0.25 65.82 67.02 o 10 1 0 13.04 82.45 107.89 o 11 1 0 140.21 155.57 77.61 o 12 1 0 3437.25 2975.49 273.45 o 13 1 0 29.16 -61.71 61.71 o 0 2 0 112711.59 113286.09 1599.32 o 1 2 0 15453.97 14302.30 1422.48 o 2 2 0 2631.19 2907.43 202.97 o 3 2 0 1119.70 857.05 168.38 o 4 2 0 727.51 595.08 147.47 o 5 2 0 1911.39 2328.34 237.04 o 6 2 0 1717.03 2162.70 143.86 o 7 2 0 4164.24 3923.84 127.54 o 8 2 0 2662.65 2399.29 112.47 o 9 2 0 4470.05 4302.33 369.45 o 10 2 0 2088.73 1973.94 98.03 o 11 2 0 366.21 475.87 99.01 o 12 2 0 671.09 802.32 124.15 o 13 2 0 0.19 47.54 73.51 o 1 3 0 3406.76 3491.16 398.70 o 2 3 0 10.90 88.31 119.42 o 3 3 0 8387.70 8871.59 544.88 o 4 3 0 77.16 -74.91 132.81 o 5 3 0 319.97 240.44 100.12 o 6 3 0 10822.36 11754.50 962.63 o 7 3 0 1336.29 1413.86 111.84 o 8 3 0 666.07 718.81 89.39 o 9 3 0 101.42 193.90 79.73 o 10 3 0 175.59 136.78 80.90 o 11 3 0 61.61 9.17 89.09 o 12 3 0 1254.76 1265.05 89.30 o 0 4 0 16693.75 20437.71 427.91 o 1 4 0 6303.06 5845.32 542.60 o 2 4 0 2850.59 2235.52 148.14 o 3 4 0 1240.03 964.44 189.03 o 4 4 0 1.51 16.50 117.73 o 5 4 0 552.69 545.55 142.47 o 6 4 0 1804.47 1793.06 136.24 o 7 4 0 4856.33 5610.04 578.25 o 8 4 0 28.80 63.13 85.22 o 9 4 0 7056.41 8096.57 796.51 o 10 4 0 551.30 702.42 95.85 o 11 4 0 377.22 271.78 77.71 o 12 4 0 1012.08 1049.87 132.83 o 1 5 0 3454.06 4101.48 160.48 o 2 5 0 2.66 -1.87 96.33 o 3 5 0 6475.51 5929.62 194.99 o 4 5 0 6669.34 5888.49 339.61 o 5 5 0 341.47 327.48 125.20 o 6 5 0 3159.07 3742.62 153.43 o 7 5 0 860.97 1127.02 181.26 o 8 5 0 1253.07 1426.53 207.50 o 9 5 0 71.91 96.41 120.87 o 10 5 0 316.74 466.74 153.93 o 11 5 0 364.29 156.92 114.70 o 0 6 0 461.64 564.69 134.38 o 1 6 0 5902.45 6334.23 418.99 o 2 6 0 14472.56 15482.78 194.08 o 3 6 0 3.76 101.11 99.63 o 4 6 0 35.76 68.90 112.59 o 5 6 0 725.96 685.49 172.21 o 6 6 0 2891.75 3226.30 141.29 o 7 6 0 723.17 1040.29 171.16 o 8 6 0 124.95 266.83 107.84 o 9 6 0 3894.46 4852.37 576.72 o 10 6 0 1.26 -101.17 101.17 o 1 7 0 2504.60 2459.23 111.78 o 2 7 0 451.31 444.37 100.88 o 3 7 0 3055.61 3077.01 138.96 o 4 7 0 2105.47 2530.88 155.01 o 5 7 0 313.57 183.99 102.39 o 6 7 0 26.77 126.29 147.68 o 7 7 0 370.69 512.53 126.46 o 8 7 0 1548.91 1735.24 115.28 o 0 8 0 1747.86 1704.88 134.18 o 1 8 0 650.24 658.39 121.05 o 2 8 0 7070.35 6539.27 135.44 o 3 8 0 394.93 402.56 128.53 o 4 8 0 48.09 114.69 84.43 o 5 8 0 2649.39 2712.55 136.48 o 6 8 0 753.97 603.08 147.67 o -13 0 1 3495.70 2324.82 569.37 o -11 0 1 2187.05 1593.27 306.49 o -9 0 1 145.35 152.32 93.40 o -7 0 1 4793.61 4878.25 179.83 o -5 0 1 202.39 300.29 174.86 o -3 0 1 115160.63 148558.53 3741.36 o 3 0 1 16524.94 19183.01 673.43 o 5 0 1 10291.89 9462.05 371.66 o 7 0 1 2545.44 2460.01 140.50 o 9 0 1 2201.16 2063.29 176.41 o 11 0 1 636.24 587.94 102.09 o 13 0 1 122.65 53.46 162.09 o -13 1 1 257.76 243.13 121.67 o -12 1 1 30.78 70.43 60.21 o -11 1 1 2107.72 1682.34 211.14 o -10 1 1 211.26 252.15 96.23 o -9 1 1 1610.46 1342.43 91.23 o -8 1 1 2.22 -8.87 94.56 o -7 1 1 16138.46 15009.29 769.86 o -6 1 1 4203.29 4328.26 162.49 o -5 1 1 2412.18 2631.50 150.97 o -4 1 1 1375.59 1792.04 187.50 o -3 1 1 20057.47 21623.90 2100.08 o -2 1 1 2246.42 1723.67 177.24 o 2 1 1 6875.85 8141.63 1114.49 o 3 1 1 64091.85 71840.33 5999.93 o 4 1 1 8983.06 10543.21 909.21 o 5 1 1 3497.59 3814.57 224.93 o 6 1 1 60.45 215.23 100.92 o 7 1 1 6769.34 5732.92 156.57 o 8 1 1 126.16 88.60 85.10 o 9 1 1 2862.72 2602.60 189.10 o 10 1 1 63.38 155.82 69.90 o 11 1 1 1889.09 1410.14 86.90 o 12 1 1 290.31 293.00 71.99 o 13 1 1 76.02 4.23 70.86 o -13 2 1 1653.13 1460.39 230.72 o -12 2 1 273.73 269.09 74.06 o -11 2 1 270.91 302.55 74.26 o -10 2 1 1598.99 1326.31 106.17 o -9 2 1 236.21 345.78 104.82 o -8 2 1 437.27 346.21 111.73 o -7 2 1 2195.80 2609.60 290.88 o -6 2 1 500.95 483.73 102.51 o -5 2 1 525.85 602.70 109.53 o -4 2 1 2422.10 2393.86 292.90 o -3 2 1 31544.24 28580.41 2678.10 o -2 2 1 21090.22 19657.12 1397.66 o -1 2 1 2435.04 1801.24 192.22 o 0 2 1 7354.32 8523.18 975.04 o 1 2 1 2108.63 2195.92 189.03 o 2 2 1 880.79 1004.50 185.94 o 3 2 1 8437.51 7832.45 345.63 o 4 2 1 200.00 416.15 145.34 o 5 2 1 19660.59 20180.48 771.09 o 6 2 1 1631.46 1797.13 132.27 o 7 2 1 1712.37 1717.73 99.17 o 8 2 1 862.40 974.30 98.89 o 9 2 1 1359.68 1196.20 133.85 o 10 2 1 71.23 147.22 69.41 o 11 2 1 70.67 109.99 72.16 o 12 2 1 53.19 10.92 64.43 o 13 2 1 2.49 53.46 64.18 o -12 3 1 7.64 52.02 77.66 o -11 3 1 792.74 731.94 72.18 o -10 3 1 186.37 191.89 86.18 o -9 3 1 2230.99 2670.61 159.35 o -8 3 1 98.69 193.14 92.40 o -7 3 1 8001.10 8171.39 331.87 o -6 3 1 13660.76 14709.83 570.36 o -5 3 1 171.15 303.58 125.27 o -4 3 1 20453.59 23686.49 2746.06 o -3 3 1 5974.18 6057.73 225.09 o -2 3 1 2689.82 2556.15 188.37 o -1 3 1 4348.21 4335.74 737.89 o 0 3 1 1688.36 2277.56 209.55 o 1 3 1 1225.04 1485.04 245.86 o 2 3 1 5522.29 5248.49 195.08 o 3 3 1 20136.62 20292.34 1369.42 o 4 3 1 14084.79 15035.38 1609.59 o 5 3 1 0.42 80.16 86.29 o 6 3 1 2021.17 2368.38 233.12 o 7 3 1 2804.53 3090.76 194.94 o 8 3 1 61.42 113.88 92.22 o 9 3 1 3250.22 3410.68 135.40 o 10 3 1 695.95 686.51 90.21 o 11 3 1 991.28 800.90 145.35 o 12 3 1 2050.96 1722.23 212.10 o -12 4 1 631.53 502.29 86.44 o -11 4 1 67.69 95.95 94.44 o -10 4 1 369.68 389.20 114.39 o -9 4 1 5.23 11.19 164.05 o -8 4 1 26.13 265.00 120.76 o -7 4 1 821.99 893.03 102.86 o -6 4 1 378.77 411.99 132.12 o -5 4 1 1407.24 1361.84 149.33 o -4 4 1 4054.59 4213.52 173.47 o -3 4 1 7490.18 6477.93 632.61 o -2 4 1 1644.79 1190.69 136.31 o -1 4 1 9746.68 9779.42 1162.64 o 0 4 1 84.84 103.91 130.15 o 1 4 1 2011.50 2009.55 292.21 o 2 4 1 5284.27 5009.47 172.62 o 3 4 1 9535.68 8839.66 198.95 o 4 4 1 5632.11 5749.87 297.34 o 5 4 1 5573.77 6108.75 308.37 o 6 4 1 7715.92 8896.07 288.48 o 7 4 1 388.52 388.00 114.60 o 8 4 1 771.06 1004.82 152.99 o 9 4 1 546.00 415.24 100.58 o 10 4 1 21.38 16.41 76.61 o 11 4 1 1.55 70.06 71.91 o -11 5 1 11.78 137.68 91.49 o -10 5 1 401.86 575.16 101.16 o -9 5 1 3583.82 4460.60 584.93 o -8 5 1 11.15 194.78 140.51 o -7 5 1 2049.28 2551.77 121.74 o -6 5 1 10042.25 12910.05 393.49 o -5 5 1 2342.03 2480.58 136.94 o -4 5 1 11819.06 11968.16 331.65 o -3 5 1 1599.68 1178.71 244.13 o -2 5 1 405.93 337.31 113.90 o -1 5 1 6979.34 8414.81 632.89 o 0 5 1 66.98 27.59 121.19 o 1 5 1 6321.20 7095.26 771.61 o 2 5 1 6313.73 6124.79 498.77 o 3 5 1 49.02 142.10 119.43 o 4 5 1 7137.90 6921.74 234.53 o 5 5 1 5380.33 5830.73 364.67 o 6 5 1 1373.63 1555.54 94.69 o 7 5 1 948.09 1012.44 102.98 o 8 5 1 539.83 630.65 96.53 o 9 5 1 3612.65 4520.01 673.92 o 10 5 1 833.49 874.40 138.41 o 11 5 1 93.92 244.80 79.35 o -10 6 1 56.91 170.84 82.20 o -9 6 1 4.01 154.11 85.97 o -8 6 1 150.67 -7.98 95.24 o -7 6 1 100.33 121.07 134.40 o -6 6 1 744.28 587.16 154.14 o -5 6 1 1658.16 1700.87 163.85 o -4 6 1 2267.19 2365.02 269.09 o -3 6 1 853.18 896.47 194.24 o -2 6 1 3846.84 3996.41 141.63 o -1 6 1 9463.12 9994.79 170.18 o 0 6 1 907.16 1165.78 131.72 o 1 6 1 1345.61 1194.02 141.03 o 2 6 1 2934.53 2743.44 317.34 o 3 6 1 6521.16 6483.57 278.01 o 4 6 1 396.21 436.12 95.05 o 5 6 1 1074.06 1069.03 119.05 o 6 6 1 4273.33 4564.81 534.47 o 7 6 1 6.12 -129.41 129.41 o 8 6 1 1093.28 1252.98 97.21 o 9 6 1 7.83 119.41 74.26 o -8 7 1 60.59 -95.38 95.38 o -7 7 1 334.63 574.37 149.53 o -6 7 1 3619.28 3897.76 172.77 o -5 7 1 5891.89 6268.32 177.23 o -4 7 1 2307.31 2080.31 162.24 o -3 7 1 4.47 223.10 101.35 o -2 7 1 117.25 382.01 240.56 o -1 7 1 1341.79 1436.46 187.25 o 0 7 1 1873.95 1684.93 95.39 o 1 7 1 3104.61 3094.87 319.03 o 2 7 1 273.03 398.58 137.41 o 3 7 1 2710.32 2521.93 117.99 o 4 7 1 3144.46 2776.90 311.12 o 5 7 1 7763.72 7738.46 416.29 o 6 7 1 11.03 -74.86 94.64 o 7 7 1 70.23 0.45 95.49 o 8 7 1 869.95 1015.93 95.41 o -6 8 1 903.85 908.22 99.91 o -5 8 1 672.33 628.85 90.44 o -4 8 1 119.28 192.64 103.18 o -3 8 1 6.22 14.15 80.14 o -2 8 1 1105.57 911.59 139.97 o -1 8 1 6298.23 5278.21 348.57 o 0 8 1 397.77 330.87 119.34 o 1 8 1 585.08 560.85 111.95 o 2 8 1 973.28 858.80 88.78 o 3 8 1 1524.77 1359.42 104.87 o 4 8 1 81.42 138.50 125.77 o 5 8 1 1.51 -65.84 108.73 o -12 0 2 665.97 508.80 167.49 o -10 0 2 10835.75 9055.91 1346.52 o -8 0 2 3413.10 3253.06 337.44 o -6 0 2 505.08 466.29 142.38 o -4 0 2 10383.86 14633.15 720.23 o -2 0 2 27104.66 27893.25 844.25 o 2 0 2 14948.11 15522.60 434.06 o 4 0 2 808.85 900.06 202.94 o 6 0 2 2119.92 2198.36 151.91 o 8 0 2 17933.56 16306.98 1013.66 o 10 0 2 2432.03 2267.32 417.21 o 12 0 2 322.45 337.88 113.36 o -13 1 2 109.43 -63.21 63.21 o -12 1 2 225.49 238.97 66.52 o -11 1 2 21.74 -40.46 108.86 o -10 1 2 7277.59 6333.74 440.66 o -9 1 2 8.32 181.80 103.74 o -8 1 2 914.74 775.26 109.01 o -7 1 2 763.59 867.28 110.32 o -6 1 2 14904.38 14740.78 704.88 o -5 1 2 2354.74 2596.86 219.01 o -4 1 2 19728.99 24742.86 1716.20 o -3 1 2 321.09 672.17 208.31 o -2 1 2 241.39 398.67 164.14 o -1 1 2 281.36 153.38 81.29 o 0 1 2 455.18 267.83 116.54 o 1 1 2 7067.10 7075.10 554.52 o 2 1 2 19242.35 24900.15 2701.26 o 3 1 2 84.72 86.22 114.19 o 4 1 2 8853.22 10013.32 856.24 o 5 1 2 157.98 280.73 95.18 o 6 1 2 716.50 501.51 95.19 o 7 1 2 110.85 182.94 75.39 o 8 1 2 14639.46 12143.53 777.23 o 9 1 2 253.08 249.50 71.25 o 10 1 2 290.67 268.05 79.95 o 11 1 2 248.23 199.86 75.31 o 12 1 2 300.46 320.91 60.78 o 13 1 2 40.65 16.06 68.90 o -13 2 2 74.33 -11.14 73.40 o -12 2 2 1.22 -30.10 85.81 o -11 2 2 230.72 250.47 81.84 o -10 2 2 5793.24 5260.46 313.71 o -9 2 2 540.24 553.96 166.45 o -8 2 2 791.14 658.41 118.88 o -7 2 2 339.10 356.75 87.37 o -6 2 2 673.90 383.35 117.59 o -5 2 2 10.90 156.46 101.58 o -4 2 2 6885.90 6074.16 381.64 o -3 2 2 4700.47 5079.74 634.15 o -2 2 2 1342.40 1558.46 209.15 o -1 2 2 8673.68 8669.01 797.54 o 0 2 2 42145.41 40533.56 5990.36 o 1 2 2 10426.02 11283.65 825.21 o 2 2 2 78276.93 77441.63 4569.12 o 3 2 2 5327.87 6267.89 547.29 o 4 2 2 75.05 143.35 137.93 o 5 2 2 1723.25 2067.03 143.51 o 6 2 2 777.24 1117.25 106.11 o 7 2 2 3346.18 3078.56 109.21 o 8 2 2 6952.18 6383.16 247.20 o 9 2 2 507.99 432.48 105.28 o 10 2 2 1853.15 1730.28 234.24 o 11 2 2 27.71 -21.89 70.64 o 12 2 2 943.08 1108.21 154.40 o -13 3 2 137.83 143.60 70.49 o -12 3 2 462.59 560.03 78.84 o -11 3 2 4.91 129.26 98.18 o -10 3 2 3543.36 3224.93 101.27 o -9 3 2 2020.56 2197.41 128.54 o -8 3 2 172.20 72.40 114.74 o -7 3 2 7868.04 7714.41 464.61 o -6 3 2 5433.01 5384.97 195.07 o -5 3 2 1453.05 1485.30 150.50 o -4 3 2 16703.70 17335.67 2351.94 o -3 3 2 987.46 836.72 164.10 o -2 3 2 1255.67 924.20 145.57 o -1 3 2 11790.68 11404.44 2066.95 o 0 3 2 4779.28 6209.66 522.91 o 1 3 2 24340.28 21431.06 951.34 o 2 3 2 491.38 445.83 135.01 o 3 3 2 3031.83 2449.14 156.49 o 4 3 2 9898.02 11587.33 574.10 o 5 3 2 3325.24 4287.24 256.81 o 6 3 2 9341.11 10289.15 875.04 o 7 3 2 26.98 221.20 111.69 o 8 3 2 7882.61 8995.72 826.51 o 9 3 2 1351.63 1348.96 86.70 o 10 3 2 0.13 165.45 96.17 o 11 3 2 863.51 778.82 77.85 o 12 3 2 517.05 674.91 86.15 o -12 4 2 42.47 150.38 75.25 o -11 4 2 951.45 946.45 85.73 o -10 4 2 1048.18 1129.22 94.24 o -9 4 2 476.41 657.58 91.48 o -8 4 2 163.36 295.28 124.94 o -7 4 2 688.73 774.63 98.09 o -6 4 2 2321.41 2574.17 510.37 o -5 4 2 314.56 384.86 166.66 o -4 4 2 3957.48 3812.02 176.42 o -3 4 2 5005.18 4647.36 346.74 o -2 4 2 1266.90 1110.78 138.53 o -1 4 2 26341.35 29088.31 1966.74 o 0 4 2 12164.46 13146.37 247.67 o 1 4 2 1728.68 1489.68 147.79 o 2 4 2 20269.61 17607.68 1969.29 o 3 4 2 21.99 -65.40 212.89 o 4 4 2 68.03 119.54 114.88 o 5 4 2 788.68 814.50 101.01 o 6 4 2 170.78 247.17 85.82 o 7 4 2 4448.58 4795.62 670.92 o 8 4 2 278.25 336.66 86.24 o 9 4 2 1358.93 1479.91 210.55 o 10 4 2 2.15 62.19 81.14 o 11 4 2 450.02 518.71 98.99 o -11 5 2 129.78 30.07 91.55 o -10 5 2 341.85 608.92 115.73 o -9 5 2 1605.24 2075.73 160.00 o -8 5 2 3093.85 3741.36 472.26 o -7 5 2 5042.75 7037.16 754.79 o -6 5 2 1249.17 1485.62 147.83 o -5 5 2 458.48 655.80 134.56 o -4 5 2 5667.37 5023.63 153.08 o -3 5 2 4.63 129.36 144.98 o -2 5 2 498.65 489.20 144.78 o -1 5 2 10638.79 11504.72 399.04 o 0 5 2 393.52 436.42 145.63 o 1 5 2 18252.12 18545.14 2376.43 o 2 5 2 1027.83 1044.16 148.90 o 3 5 2 1605.95 1355.97 114.30 o 4 5 2 539.58 592.41 119.14 o 5 5 2 1777.77 2180.75 130.28 o 6 5 2 2986.52 3528.10 224.63 o 7 5 2 207.85 375.13 136.75 o 8 5 2 603.87 695.11 94.11 o 9 5 2 1833.44 2099.25 317.89 o 10 5 2 296.87 296.64 74.12 o -10 6 2 37.81 189.44 100.11 o -9 6 2 977.40 1108.94 131.72 o -8 6 2 690.31 1007.23 179.89 o -7 6 2 623.11 1000.98 136.65 o -6 6 2 2294.07 2214.70 194.58 o -5 6 2 366.85 295.03 147.51 o -4 6 2 7.23 18.50 109.85 o -3 6 2 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