#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/44/2214402.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_2214402_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Jasinski, Jerry P.' 'Yathirajan, H. S.' 'Bindya, S.' 'Narayana, B.' _publ_section_title ; 1,5-Bis(3-bromothien-2-yl)-3-(2,3,5-trichlorophenyl)pentane-1,5-dione ; _journal_coeditor_code TK2165 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3330 _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 90.982 _cell_angle_gamma 90.000 _cell_length_a 9.1380 _cell_length_b 16.0009 _cell_length_c 14.2139 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.6935 _[local]_cod_data_source_file tk2165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy73 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.25 _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 6194.61 7513.83 332.39 o 2 0 0 4427.72 4275.01 164.51 o 3 0 0 28181.58 29637.24 892.96 o 4 0 0 935.42 666.30 50.00 o 5 0 0 0.04 -10.40 30.73 o 6 0 0 157.93 174.76 47.40 o 7 0 0 11076.16 11691.85 191.92 o 8 0 0 940.69 870.41 96.02 o 9 0 0 416.50 517.08 93.11 o 10 0 0 757.24 877.29 117.27 o 11 0 0 10328.45 10488.53 384.98 o 1 1 0 664.29 621.45 8.38 o 2 1 0 750.28 698.71 14.23 o 3 1 0 5689.83 6022.07 71.91 o 4 1 0 2733.85 3057.25 50.64 o 5 1 0 2122.42 2301.46 41.60 o 6 1 0 161.37 147.11 16.25 o 7 1 0 2443.52 2186.19 57.77 o 8 1 0 471.32 543.28 57.67 o 9 1 0 1409.44 1406.04 87.18 o 10 1 0 4708.60 4808.83 156.78 o 11 1 0 907.40 1220.30 112.99 o 12 1 0 700.91 943.53 105.13 o 0 2 0 6383.59 6045.65 160.23 o 1 2 0 22537.66 23824.20 258.62 o 2 2 0 72.42 96.52 5.11 o 3 2 0 1680.69 2027.02 27.17 o 4 2 0 1890.12 2004.85 36.81 o 5 2 0 509.42 746.05 28.59 o 6 2 0 8246.40 8542.22 147.45 o 7 2 0 2645.14 2638.49 64.89 o 8 2 0 881.18 794.09 64.88 o 9 2 0 151.05 158.85 41.86 o 10 2 0 363.37 361.48 53.71 o 11 2 0 1932.83 2218.91 122.10 o 12 2 0 370.50 309.59 90.79 o 1 3 0 38494.21 40560.02 439.65 o 2 3 0 58008.78 59874.78 595.90 o 3 3 0 1893.35 2064.09 26.56 o 4 3 0 154.71 154.14 10.14 o 5 3 0 6349.89 6157.02 80.99 o 6 3 0 1062.63 1128.41 38.82 o 7 3 0 336.92 384.51 25.98 o 8 3 0 68.30 69.97 33.37 o 9 3 0 3713.61 3948.40 102.93 o 10 3 0 3222.99 3387.96 215.88 o 11 3 0 16.60 56.42 70.38 o 12 3 0 9.97 -87.14 169.86 o 13 3 0 202.08 156.26 149.07 o 0 4 0 648.48 510.42 27.83 o 1 4 0 35415.58 36570.53 500.69 o 2 4 0 384.15 440.28 11.86 o 3 4 0 2439.49 2451.22 33.48 o 4 4 0 1449.26 1719.56 25.25 o 5 4 0 22734.03 22679.49 236.61 o 6 4 0 4576.90 4506.63 82.73 o 7 4 0 9066.25 9365.85 140.68 o 8 4 0 16078.03 15662.53 279.07 o 9 4 0 717.80 706.60 68.46 o 10 4 0 16.81 -11.26 60.02 o 11 4 0 4026.50 4419.79 224.29 o 12 4 0 6544.66 7704.46 739.69 o 1 5 0 43647.10 44419.05 541.23 o 2 5 0 1783.72 1869.61 28.69 o 3 5 0 1966.79 2455.15 43.42 o 4 5 0 1443.50 1161.20 27.16 o 5 5 0 225.75 193.16 24.95 o 6 5 0 3424.08 3156.94 68.21 o 7 5 0 565.42 647.66 30.92 o 8 5 0 323.02 386.35 54.91 o 9 5 0 99.01 5.04 53.57 o 10 5 0 727.31 664.59 79.46 o 11 5 0 632.78 462.02 92.73 o 12 5 0 34.16 -79.93 82.88 o 0 6 0 410.77 512.69 31.13 o 1 6 0 7589.15 7165.09 89.43 o 2 6 0 2043.44 1920.10 29.17 o 3 6 0 1822.57 1855.53 29.25 o 4 6 0 1990.79 2224.81 37.55 o 5 6 0 3768.37 3575.76 50.46 o 6 6 0 8291.73 8137.62 108.41 o 7 6 0 5191.97 5012.32 104.00 o 8 6 0 1727.00 1718.04 87.28 o 9 6 0 1403.15 1413.56 87.82 o 10 6 0 9.52 44.62 64.60 o 11 6 0 251.17 189.80 77.14 o 12 6 0 1047.43 1191.34 115.87 o 1 7 0 15240.28 14112.90 151.74 o 2 7 0 2476.65 2370.21 35.54 o 3 7 0 3539.65 3183.44 44.00 o 4 7 0 67.76 60.29 11.80 o 5 7 0 1138.68 1119.07 25.22 o 6 7 0 788.02 836.08 34.04 o 7 7 0 2591.87 2609.97 61.66 o 8 7 0 133.63 97.61 50.13 o 9 7 0 196.15 144.84 58.12 o 10 7 0 8166.14 8173.44 604.00 o 11 7 0 1419.84 1432.06 162.45 o 12 7 0 165.33 222.18 91.30 o 0 8 0 46261.95 46106.74 680.16 o 1 8 0 14.01 37.33 9.84 o 2 8 0 257.41 241.80 16.32 o 3 8 0 14193.13 13365.40 166.98 o 4 8 0 10819.36 10588.81 119.98 o 5 8 0 4123.03 3785.04 64.39 o 6 8 0 1618.13 1733.70 60.55 o 7 8 0 3556.26 3479.13 72.73 o 8 8 0 18.87 77.48 51.86 o 9 8 0 2359.63 2257.63 193.41 o 10 8 0 792.07 711.75 86.28 o 11 8 0 1810.12 1495.72 114.78 o 1 9 0 4.82 -1.92 9.85 o 2 9 0 2827.11 2708.11 42.96 o 3 9 0 631.15 664.94 28.54 o 4 9 0 1650.83 1549.02 41.02 o 5 9 0 3154.80 3190.28 60.47 o 6 9 0 3222.20 3131.86 61.78 o 7 9 0 177.94 195.75 31.53 o 8 9 0 1157.73 1137.86 126.21 o 9 9 0 1343.37 1529.30 96.91 o 10 9 0 7.83 -17.80 68.92 o 11 9 0 1377.78 1624.16 159.31 o 0 10 0 20584.57 21567.67 278.31 o 1 10 0 511.94 520.97 18.75 o 2 10 0 10305.46 9969.58 117.73 o 3 10 0 3377.04 3274.37 61.92 o 4 10 0 52.55 63.04 21.70 o 5 10 0 539.43 509.91 35.00 o 6 10 0 1919.48 1803.69 49.94 o 7 10 0 138.51 177.18 35.63 o 8 10 0 924.78 955.36 135.08 o 9 10 0 442.64 435.41 76.65 o 10 10 0 3.01 14.62 135.31 o 11 10 0 3407.17 3191.00 481.23 o 1 11 0 6503.55 6324.23 75.63 o 2 11 0 15297.66 14347.44 229.44 o 3 11 0 2285.77 2478.05 56.06 o 4 11 0 1955.49 1923.39 59.64 o 5 11 0 5575.74 5376.17 90.30 o 6 11 0 1163.10 1224.11 70.84 o 7 11 0 202.96 187.06 34.38 o 8 11 0 6.97 12.21 58.48 o 9 11 0 1712.08 1852.62 111.70 o 10 11 0 4.73 -19.76 76.12 o 11 11 0 1207.13 1621.72 158.85 o 0 12 0 331.35 365.46 24.45 o 1 12 0 7972.80 8191.28 150.53 o 2 12 0 5309.32 4971.77 163.29 o 3 12 0 161.38 155.05 26.98 o 4 12 0 1229.91 1143.79 56.62 o 5 12 0 4202.21 4037.75 88.77 o 6 12 0 422.07 409.08 36.23 o 7 12 0 5.68 1.54 31.42 o 8 12 0 4046.25 3768.70 145.47 o 9 12 0 2335.62 2155.12 124.65 o 10 12 0 205.40 199.56 83.25 o 1 13 0 45.31 36.54 19.52 o 2 13 0 16.23 37.33 25.10 o 3 13 0 1596.62 1544.52 50.21 o 4 13 0 12930.37 12260.81 171.16 o 5 13 0 621.10 590.81 40.30 o 6 13 0 206.20 216.28 35.97 o 7 13 0 865.28 889.65 55.35 o 8 13 0 10.71 46.67 66.93 o 9 13 0 21.48 21.70 74.65 o 10 13 0 41.67 43.52 83.59 o 0 14 0 3741.58 3764.18 89.99 o 1 14 0 3959.10 3813.61 63.75 o 2 14 0 132.94 99.84 28.10 o 3 14 0 1355.27 1454.23 50.70 o 4 14 0 4.19 -29.99 29.99 o 5 14 0 477.85 529.38 41.25 o 6 14 0 2269.10 2134.74 66.37 o 7 14 0 1360.57 1430.64 68.80 o 8 14 0 769.42 738.00 68.08 o 9 14 0 434.59 458.25 123.54 o 1 15 0 2315.40 2413.93 56.58 o 2 15 0 2.05 17.40 27.44 o 3 15 0 9432.82 8971.69 171.42 o 4 15 0 4117.82 3920.99 84.40 o 5 15 0 497.02 479.70 46.72 o 6 15 0 69.75 72.70 38.07 o 7 15 0 3699.90 3941.15 106.17 o 8 15 0 279.04 244.17 62.05 o 9 15 0 1.07 75.84 81.45 o 0 16 0 3694.06 3956.58 138.60 o 1 16 0 53.92 39.33 33.28 o 2 16 0 1331.36 1523.94 50.05 o 3 16 0 2346.24 2250.81 64.31 o 4 16 0 3855.60 3623.74 83.53 o 5 16 0 102.02 39.22 36.68 o 6 16 0 285.36 246.03 44.34 o 7 16 0 5142.12 5270.32 127.68 o 8 16 0 5.68 -50.58 57.17 o 1 17 0 695.77 744.61 73.27 o 2 17 0 145.63 135.85 47.51 o 3 17 0 2239.70 2356.41 141.59 o 4 17 0 954.37 939.82 51.73 o 5 17 0 755.83 847.63 55.87 o 6 17 0 315.40 312.33 54.76 o 7 17 0 418.87 436.54 88.58 o 8 17 0 438.77 366.32 94.25 o 0 18 0 5176.01 5284.29 156.02 o 1 18 0 0.84 93.77 39.06 o 2 18 0 0.78 23.70 38.75 o 3 18 0 394.09 354.99 47.32 o 4 18 0 10.51 24.65 43.44 o 5 18 0 622.60 566.40 57.11 o 6 18 0 284.83 242.86 58.90 o 7 18 0 363.64 258.08 83.04 o 1 19 0 403.27 342.53 45.88 o 2 19 0 9667.44 9597.79 194.63 o 3 19 0 928.94 1031.50 60.81 o 4 19 0 269.89 189.60 48.41 o 5 19 0 4003.74 4104.17 111.42 o 6 19 0 141.12 110.75 48.92 o 7 19 0 141.19 15.08 84.35 o 0 20 0 488.18 444.38 75.38 o 1 20 0 975.43 966.91 58.62 o 2 20 0 631.86 663.70 56.02 o 3 20 0 8.78 -0.70 45.01 o 4 20 0 1180.85 1234.13 68.77 o 5 20 0 331.90 286.37 86.35 o 1 21 0 436.84 504.29 52.82 o 2 21 0 398.93 514.99 55.28 o 3 21 0 731.34 738.98 60.79 o 4 21 0 982.38 730.21 130.11 o 5 21 0 78.63 192.80 111.00 o -12 1 1 854.54 1045.69 154.57 o -11 1 1 57.73 137.95 72.09 o -10 1 1 1356.70 1563.42 102.72 o -9 1 1 1167.98 1342.94 109.55 o -8 1 1 129.28 125.72 71.55 o -7 1 1 1395.55 1410.24 39.11 o -6 1 1 28740.90 30064.25 386.24 o -5 1 1 4110.42 4063.64 65.15 o -4 1 1 16914.23 19507.15 533.44 o -1 1 1 1703.23 1917.09 36.35 o 0 1 1 1607.68 1548.04 39.17 o 1 1 1 3459.50 3700.53 34.26 o 2 1 1 75.12 112.50 5.75 o 3 1 1 29843.97 29605.83 323.18 o 4 1 1 1406.82 1730.62 24.99 o 5 1 1 21081.35 21916.08 221.98 o 6 1 1 4627.04 4288.16 109.06 o 7 1 1 6442.65 6037.76 153.67 o 8 1 1 2683.69 2796.30 101.29 o 9 1 1 5161.48 5514.97 159.98 o 10 1 1 3739.29 3868.32 138.50 o 11 1 1 508.85 735.03 108.63 o 12 1 1 129.46 94.01 116.35 o -12 2 1 73.43 0.87 83.35 o -11 2 1 1350.14 1624.39 175.14 o -10 2 1 3.81 -32.68 53.92 o -9 2 1 1298.38 1522.92 97.65 o -8 2 1 15018.53 15412.75 335.50 o -7 2 1 3042.62 2975.07 81.86 o -6 2 1 4428.65 4617.17 75.04 o -5 2 1 3916.94 3720.54 64.20 o -4 2 1 12991.80 14179.50 208.99 o -3 2 1 12689.77 13369.79 394.96 o -2 2 1 6099.90 7606.88 168.36 o -1 2 1 40.51 77.64 8.60 o 0 2 1 1863.24 1883.71 20.70 o 1 2 1 23294.15 23761.90 205.54 o 2 2 1 281.39 293.90 10.11 o 3 2 1 33109.41 34824.65 321.24 o 4 2 1 15984.71 16839.97 337.88 o 5 2 1 9712.85 9981.35 136.47 o 6 2 1 211.43 139.85 17.54 o 7 2 1 1839.98 1811.17 75.67 o 8 2 1 7963.13 7632.74 190.38 o 9 2 1 182.05 218.08 42.72 o 10 2 1 1105.62 1086.44 67.07 o 11 2 1 252.30 205.08 110.23 o 12 2 1 97.38 67.75 80.18 o -13 3 1 65.52 46.63 150.29 o -12 3 1 463.52 669.71 233.77 o -11 3 1 439.74 637.16 240.96 o -10 3 1 120.44 233.00 69.87 o -9 3 1 2789.44 3144.84 91.52 o -8 3 1 35.87 -7.29 31.19 o -7 3 1 2326.70 2503.94 55.19 o -6 3 1 169.61 213.48 20.75 o -5 3 1 11650.01 11398.27 159.07 o -4 3 1 5069.64 5387.53 89.74 o -3 3 1 678.84 665.30 15.89 o -2 3 1 1006.81 910.26 24.52 o -1 3 1 1189.77 1298.45 44.01 o 0 3 1 5493.67 4755.02 66.47 o 1 3 1 1111.49 1278.25 16.18 o 2 3 1 41721.05 43063.59 370.16 o 3 3 1 12.56 23.92 5.97 o 4 3 1 3331.23 3273.75 58.54 o 5 3 1 2172.48 2030.75 35.84 o 6 3 1 2945.09 2901.31 48.41 o 7 3 1 523.08 535.84 41.97 o 8 3 1 1046.02 1189.73 73.71 o 9 3 1 4607.66 5005.04 117.27 o 10 3 1 157.22 162.81 67.88 o 11 3 1 189.21 137.47 74.39 o 12 3 1 666.72 808.71 129.96 o 13 3 1 220.77 149.99 147.69 o -12 4 1 769.92 948.63 161.45 o -11 4 1 180.10 221.15 79.96 o -10 4 1 344.89 470.05 70.87 o -9 4 1 850.83 800.33 71.86 o -8 4 1 1522.66 1538.59 60.49 o -7 4 1 2476.52 2502.35 55.62 o -6 4 1 3512.27 3346.99 131.66 o -5 4 1 4.09 0.01 13.60 o -4 4 1 6789.89 7378.13 91.55 o -3 4 1 2476.06 2727.10 38.74 o -2 4 1 329.04 327.96 13.24 o -1 4 1 10573.41 12135.82 158.08 o 0 4 1 17505.64 17841.67 287.27 o 1 4 1 62.64 99.94 6.15 o 2 4 1 26.55 56.24 7.79 o 3 4 1 3922.95 3673.36 55.59 o 4 4 1 754.21 820.34 18.58 o 5 4 1 4194.52 4075.85 67.36 o 6 4 1 468.65 469.27 21.40 o 7 4 1 206.63 245.21 27.17 o 8 4 1 480.16 416.40 41.75 o 9 4 1 152.01 126.94 63.14 o 10 4 1 940.55 1059.88 85.92 o 11 4 1 716.40 856.50 96.93 o 12 4 1 19.86 -35.56 83.70 o -12 5 1 570.31 790.80 105.52 o -11 5 1 4475.30 5142.45 514.71 o -10 5 1 281.64 394.49 71.70 o -9 5 1 7319.22 7332.11 193.53 o -8 5 1 6.91 8.98 44.69 o -7 5 1 3412.89 3459.17 67.65 o -6 5 1 10170.90 9941.23 144.81 o -5 5 1 21156.81 20326.55 240.40 o -4 5 1 96.60 112.64 11.32 o -3 5 1 461.77 707.85 23.59 o -2 5 1 4631.02 4669.75 69.23 o -1 5 1 22698.78 23441.32 269.01 o 0 5 1 8516.21 7615.07 141.48 o 1 5 1 7598.65 8021.76 119.14 o 2 5 1 59904.22 59048.43 549.73 o 3 5 1 8807.22 9286.90 125.94 o 4 5 1 1553.75 1512.07 28.22 o 5 5 1 18604.24 18933.84 200.47 o 6 5 1 12146.63 12453.86 192.27 o 7 5 1 952.11 1021.61 38.86 o 8 5 1 713.02 874.02 103.13 o 9 5 1 71.43 57.67 60.77 o 10 5 1 51.16 -27.92 61.16 o 11 5 1 165.07 91.41 81.72 o 12 5 1 735.52 876.78 205.87 o -12 6 1 122.51 172.48 89.96 o -11 6 1 226.89 256.80 87.84 o -10 6 1 175.03 213.85 67.98 o -9 6 1 426.05 488.53 132.63 o -8 6 1 6316.04 6304.57 276.28 o -7 6 1 15118.32 15018.95 247.24 o -6 6 1 1479.62 1547.65 35.77 o -5 6 1 5208.49 5108.75 66.12 o -4 6 1 1173.56 1258.15 32.75 o -3 6 1 596.63 499.19 20.59 o -2 6 1 414.50 532.27 21.48 o -1 6 1 3265.18 3350.93 44.63 o 0 6 1 9333.10 8563.06 96.50 o 1 6 1 793.60 930.16 20.63 o 2 6 1 3599.02 3581.34 42.53 o 3 6 1 2737.15 2518.03 33.08 o 4 6 1 24077.91 23024.92 230.72 o 5 6 1 6689.67 6142.67 93.56 o 6 6 1 419.93 441.65 28.49 o 7 6 1 3526.43 3666.62 107.94 o 8 6 1 346.79 379.79 56.29 o 9 6 1 693.68 691.31 71.39 o 10 6 1 823.12 934.60 85.70 o 11 6 1 1193.13 1362.98 126.98 o 12 6 1 149.68 42.53 87.78 o -12 7 1 31.60 73.21 88.66 o -11 7 1 646.06 743.86 109.55 o -10 7 1 4443.76 4401.10 276.73 o -9 7 1 181.75 151.14 71.32 o -8 7 1 247.52 338.84 92.04 o -7 7 1 216.81 150.75 31.80 o -6 7 1 435.79 422.63 29.50 o -5 7 1 164.52 161.60 13.86 o -4 7 1 2389.90 2336.12 47.86 o -3 7 1 8436.13 8295.43 119.27 o -2 7 1 4632.30 5473.37 101.38 o -1 7 1 211.97 343.40 21.93 o 0 7 1 14089.33 14317.99 258.30 o 1 7 1 4553.86 4120.61 79.23 o 2 7 1 3353.48 3605.28 49.00 o 3 7 1 10924.71 9777.71 118.89 o 4 7 1 4571.25 4698.71 113.43 o 5 7 1 198.84 215.94 15.02 o 6 7 1 61.84 110.66 27.70 o 7 7 1 4271.71 3994.07 197.03 o 8 7 1 1520.35 1486.15 201.43 o 9 7 1 10.72 61.74 64.29 o 10 7 1 1084.07 1152.15 94.54 o 11 7 1 152.38 42.16 121.01 o 12 7 1 114.42 -16.67 143.87 o -11 8 1 16.68 -72.80 72.80 o -10 8 1 528.65 481.71 79.33 o -9 8 1 268.82 312.22 65.90 o -8 8 1 1159.86 1094.01 77.58 o -7 8 1 2618.88 2634.01 63.06 o -6 8 1 86.31 110.30 29.16 o -5 8 1 4400.39 4463.20 71.54 o -4 8 1 218.52 217.48 21.53 o -3 8 1 13633.26 14228.09 194.62 o -2 8 1 1502.19 1440.31 39.96 o -1 8 1 10826.25 10889.21 206.75 o 0 8 1 3929.48 3616.66 51.65 o 1 8 1 1159.88 1152.00 26.36 o 2 8 1 470.94 590.41 19.58 o 3 8 1 1026.74 1026.28 25.21 o 4 8 1 7620.97 6948.76 114.08 o 5 8 1 100.92 133.60 22.96 o 6 8 1 13.63 20.86 20.74 o 7 8 1 1034.18 1084.24 53.25 o 8 8 1 33.42 38.54 52.53 o 9 8 1 3.70 -54.57 54.57 o 10 8 1 3083.20 3009.20 314.73 o 11 8 1 31.29 99.01 77.93 o -11 9 1 956.31 954.16 103.98 o -10 9 1 4367.98 4497.10 552.86 o -9 9 1 1804.56 1839.20 106.65 o -8 9 1 1255.11 1324.94 199.98 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