#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/87/2208721.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_2208721_Fobs loop_ _publ_author_name 'Ng, Shea-Lin' 'Shettigar, Venkataraya' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Patil, P. S.' 'Dharmaprakash, S. M.' _publ_section_title ; 1,3-Bis(4-bromophenyl)prop-2-en-1-one ; _journal_coeditor_code SJ2015 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1421 _journal_page_last o1423 _journal_volume 62 _journal_year 2006 _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 92.034 _cell_angle_gamma 90.000 _cell_length_a 15.7504 _cell_length_b 13.9442 _cell_length_c 5.8289 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.6614 _[local]_cod_data_source_file sj2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Patil3am in P2(1)/c 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 451.04 _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 12634.11 -1.42 1.08 o 2 0 0 1565.53 1577.92 33.95 o 3 0 0 20.09 31.99 7.80 o 4 0 0 1.63 20.58 35.86 o 5 0 0 22.98 51.78 12.27 o 6 0 0 7078.40 6735.74 90.70 o 7 0 0 24996.69 24040.85 319.94 o 8 0 0 20769.51 20443.51 286.83 o 9 0 0 2286.94 2187.07 42.02 o 10 0 0 128.61 117.07 16.45 o 11 0 0 3263.98 3245.54 78.87 o 12 0 0 3507.89 3411.79 70.50 o 13 0 0 4824.97 4689.39 107.23 o 14 0 0 208.90 178.25 34.12 o 15 0 0 2244.90 2348.46 72.85 o 16 0 0 92.44 154.07 61.10 o 17 0 0 810.28 914.19 92.36 o 18 0 0 5078.83 5178.25 190.03 o 19 0 0 3330.36 3380.10 151.21 o 20 0 0 2812.25 3041.93 147.12 o 21 0 0 602.27 789.75 103.39 o 22 0 0 35.93 17.78 82.55 o 23 0 0 0.25 53.94 84.59 o 1 1 0 714.95 335.61 35.76 o 2 1 0 59.85 71.40 4.51 o 3 1 0 7.33 8.27 4.94 o 4 1 0 1178.57 1145.84 22.39 o 5 1 0 17507.92 16976.54 196.28 o 6 1 0 10551.57 10199.07 101.09 o 7 1 0 15250.65 15043.24 138.04 o 8 1 0 166.09 173.88 9.37 o 9 1 0 62.14 86.10 12.23 o 10 1 0 58.29 52.13 9.80 o 11 1 0 4290.00 3993.88 69.11 o 12 1 0 8320.00 8071.33 112.89 o 13 1 0 8760.61 8287.73 118.46 o 14 1 0 2132.07 2165.01 48.18 o 15 1 0 1543.63 1648.90 87.58 o 16 1 0 81.39 81.14 33.75 o 17 1 0 28.36 14.14 43.17 o 18 1 0 1.81 32.70 46.89 o 19 1 0 817.33 1086.51 152.23 o 20 1 0 650.61 803.62 71.52 o 21 1 0 606.04 794.48 74.19 o 22 1 0 125.57 146.18 107.07 o 23 1 0 110.27 217.68 65.61 o 1 2 0 972.72 967.24 17.30 o 2 2 0 417.86 413.16 9.58 o 3 2 0 620.59 646.48 14.36 o 4 2 0 1342.86 1305.33 21.75 o 5 2 0 508.57 482.79 14.95 o 6 2 0 145.71 176.24 9.34 o 7 2 0 144.39 154.78 8.76 o 8 2 0 445.00 448.86 12.36 o 9 2 0 33.41 31.22 8.96 o 10 2 0 36.58 28.47 9.61 o 11 2 0 27.42 17.78 12.02 o 12 2 0 30.06 37.97 13.42 o 13 2 0 54.28 81.46 21.07 o 14 2 0 30.35 15.05 39.41 o 15 2 0 10.35 -12.34 31.07 o 16 2 0 88.42 112.71 33.82 o 17 2 0 107.16 105.38 57.52 o 18 2 0 90.95 41.28 49.41 o 19 2 0 28.14 60.02 50.62 o 20 2 0 92.66 123.86 59.64 o 21 2 0 47.70 125.24 59.16 o 22 2 0 8.17 9.04 77.85 o 23 2 0 36.79 112.82 66.71 o 1 3 0 427.22 395.47 10.32 o 2 3 0 180.67 176.79 9.68 o 3 3 0 63.97 77.96 7.57 o 4 3 0 568.25 584.07 14.33 o 5 3 0 6502.11 6440.97 79.75 o 6 3 0 4354.81 4143.46 46.52 o 7 3 0 5766.98 5742.70 62.60 o 8 3 0 561.41 616.96 15.73 o 9 3 0 6.94 6.19 8.85 o 10 3 0 466.51 471.80 15.80 o 11 3 0 818.91 772.23 20.63 o 12 3 0 5439.52 4987.88 59.17 o 13 3 0 3945.81 3750.76 88.98 o 14 3 0 343.17 410.71 35.70 o 15 3 0 528.26 563.08 39.17 o 16 3 0 111.83 124.89 35.92 o 17 3 0 241.62 321.27 41.88 o 18 3 0 18.96 20.85 66.00 o 19 3 0 587.87 717.83 64.11 o 20 3 0 395.27 550.67 95.22 o 21 3 0 272.31 341.44 62.89 o 22 3 0 72.19 58.41 60.60 o 23 3 0 64.49 -2.02 72.85 o 0 4 0 203438.28 201699.84 3503.86 o 1 4 0 8623.19 8078.36 93.39 o 2 4 0 3919.38 3784.21 46.60 o 3 4 0 168.27 177.58 7.41 o 4 4 0 39.39 44.50 6.75 o 5 4 0 102.89 163.91 15.31 o 6 4 0 4119.72 3978.65 45.39 o 7 4 0 19263.15 19328.07 189.51 o 8 4 0 17385.93 17350.94 170.82 o 9 4 0 1770.34 1629.00 26.73 o 10 4 0 447.74 470.51 15.34 o 11 4 0 3569.34 3339.21 48.24 o 12 4 0 2315.52 2263.89 35.38 o 13 4 0 2934.62 2707.68 150.98 o 14 4 0 320.03 332.49 35.26 o 15 4 0 1686.20 1740.06 56.69 o 16 4 0 67.42 76.24 36.56 o 17 4 0 526.25 554.24 45.24 o 18 4 0 3803.82 3959.35 129.65 o 19 4 0 2473.56 2547.64 127.30 o 20 4 0 2214.43 2160.25 88.38 o 21 4 0 358.95 410.62 80.30 o 22 4 0 10.77 11.31 59.54 o 23 4 0 7.25 -17.13 61.17 o 1 5 0 1893.76 1852.39 89.10 o 2 5 0 2769.37 2622.97 34.93 o 3 5 0 14.67 33.29 6.50 o 4 5 0 2502.62 2430.08 31.50 o 5 5 0 18432.81 18708.14 182.01 o 6 5 0 9855.06 9577.42 97.95 o 7 5 0 12342.43 12301.95 124.27 o 8 5 0 1665.13 1549.09 26.34 o 9 5 0 130.63 138.69 11.77 o 10 5 0 359.46 347.84 15.89 o 11 5 0 5077.63 4776.29 71.63 o 12 5 0 5415.82 5293.81 87.26 o 13 5 0 9381.43 8955.12 276.99 o 14 5 0 4466.04 4193.85 88.01 o 15 5 0 2020.04 2073.92 61.87 o 16 5 0 249.10 280.04 50.88 o 17 5 0 9.24 9.19 36.00 o 18 5 0 7.35 44.08 45.65 o 19 5 0 701.92 801.20 66.40 o 20 5 0 738.30 900.77 72.69 o 21 5 0 685.04 874.37 97.67 o 22 5 0 60.51 -10.43 85.92 o 23 5 0 78.78 145.49 108.09 o 0 6 0 3822.49 3727.59 61.72 o 1 6 0 4904.74 4861.60 67.45 o 2 6 0 2269.58 2208.18 31.56 o 3 6 0 2042.97 1888.82 28.62 o 4 6 0 4122.85 4040.58 48.70 o 5 6 0 1978.01 1937.57 26.86 o 6 6 0 933.79 946.90 19.03 o 7 6 0 1089.33 1110.47 21.66 o 8 6 0 1575.36 1565.42 24.63 o 9 6 0 147.61 137.14 14.93 o 10 6 0 83.94 112.68 18.74 o 11 6 0 121.45 127.70 16.01 o 12 6 0 189.25 209.79 26.15 o 13 6 0 339.74 385.01 35.24 o 14 6 0 103.72 112.93 32.79 o 15 6 0 52.33 37.96 44.61 o 16 6 0 354.42 301.19 41.53 o 17 6 0 508.25 587.93 46.42 o 18 6 0 539.25 590.63 48.21 o 19 6 0 215.78 353.11 49.04 o 20 6 0 552.59 688.99 65.98 o 21 6 0 261.65 397.64 99.10 o 22 6 0 46.16 147.53 107.89 o 1 7 0 832.74 768.94 19.90 o 2 7 0 2941.96 2706.66 76.73 o 3 7 0 249.82 276.30 12.21 o 4 7 0 317.28 381.00 13.49 o 5 7 0 1059.05 1053.17 19.61 o 6 7 0 283.01 261.41 12.81 o 7 7 0 298.88 337.72 20.23 o 8 7 0 1598.40 1651.87 25.93 o 9 7 0 157.26 132.64 16.75 o 10 7 0 1849.95 1775.39 30.75 o 11 7 0 103.68 120.42 20.64 o 12 7 0 947.10 844.68 51.52 o 13 7 0 584.97 618.47 59.13 o 14 7 0 5.19 -7.82 32.89 o 15 7 0 58.85 30.20 34.15 o 16 7 0 721.80 811.49 85.31 o 17 7 0 715.77 921.70 170.42 o 18 7 0 124.25 113.77 56.75 o 19 7 0 225.86 243.97 128.63 o 20 7 0 183.55 457.30 110.95 o 21 7 0 63.01 -25.34 90.32 o 22 7 0 1.40 59.26 98.49 o 0 8 0 29924.02 31611.37 460.32 o 1 8 0 3281.96 3062.81 39.00 o 2 8 0 3197.96 3155.89 49.67 o 3 8 0 1180.92 1166.65 21.83 o 4 8 0 414.22 380.38 17.98 o 5 8 0 572.86 611.15 16.73 o 6 8 0 937.39 929.99 20.52 o 7 8 0 8774.55 8687.64 119.91 o 8 8 0 8724.61 8791.22 87.82 o 9 8 0 819.66 776.49 26.04 o 10 8 0 1007.90 977.85 27.73 o 11 8 0 3435.25 3130.62 156.34 o 12 8 0 740.99 777.76 56.62 o 13 8 0 664.28 776.63 61.62 o 14 8 0 526.38 565.61 58.43 o 15 8 0 817.00 943.03 95.32 o 16 8 0 77.07 107.32 55.50 o 17 8 0 106.66 125.41 58.49 o 18 8 0 1685.18 1630.75 162.34 o 19 8 0 1043.49 1092.45 78.78 o 20 8 0 1059.15 1121.22 104.52 o 21 8 0 32.82 49.24 107.07 o 22 8 0 7.13 -28.61 107.48 o 1 9 0 1403.80 1441.61 24.03 o 2 9 0 3020.58 2962.36 44.10 o 3 9 0 10.12 10.58 14.47 o 4 9 0 1760.88 1754.28 32.09 o 5 9 0 9298.00 9012.46 94.25 o 6 9 0 6107.78 5964.97 73.61 o 7 9 0 5505.34 5545.63 63.96 o 8 9 0 1297.02 1254.18 27.51 o 9 9 0 23.02 15.78 14.52 o 10 9 0 54.17 37.82 23.49 o 11 9 0 2612.08 2555.14 122.08 o 12 9 0 2008.66 2001.29 64.49 o 13 9 0 5562.42 5225.22 133.71 o 14 9 0 3746.29 3718.89 149.57 o 15 9 0 1158.74 1257.15 75.96 o 16 9 0 67.49 16.28 54.25 o 17 9 0 25.17 98.62 61.40 o 18 9 0 16.23 26.06 59.73 o 19 9 0 375.63 360.52 68.74 o 20 9 0 522.05 584.73 73.56 o 21 9 0 413.15 354.93 118.51 o 0 10 0 5117.66 5013.24 73.59 o 1 10 0 5140.45 5301.88 58.61 o 2 10 0 2513.75 2490.31 33.32 o 3 10 0 1310.39 1224.16 27.61 o 4 10 0 2245.13 2174.07 51.29 o 5 10 0 1490.26 1475.56 28.57 o 6 10 0 1126.86 1151.13 24.20 o 7 10 0 1561.80 1556.07 28.62 o 8 10 0 1173.91 1204.61 41.12 o 9 10 0 183.08 183.20 29.85 o 10 10 0 3.93 26.62 42.94 o 11 10 0 41.36 62.51 48.12 o 12 10 0 297.22 312.39 54.39 o 13 10 0 371.02 391.47 60.53 o 14 10 0 25.74 54.80 55.52 o 15 10 0 51.29 -35.42 74.68 o 16 10 0 172.25 102.33 61.75 o 17 10 0 393.01 350.37 86.54 o 18 10 0 632.11 652.87 76.00 o 19 10 0 374.10 299.95 72.21 o 20 10 0 672.25 638.78 75.94 o 1 11 0 583.63 623.44 17.43 o 2 11 0 3272.14 3335.96 41.62 o 3 11 0 363.98 373.47 25.54 o 4 11 0 46.28 48.53 19.05 o 5 11 0 14.11 0.83 12.88 o 6 11 0 52.42 62.93 17.80 o 7 11 0 82.61 70.68 21.60 o 8 11 0 1595.05 1618.29 41.56 o 9 11 0 649.94 679.13 46.74 o 10 11 0 2247.82 2114.82 102.78 o 11 11 0 705.67 784.14 144.87 o 12 11 0 22.79 25.70 51.07 o 13 11 0 0.29 -23.47 50.96 o 14 11 0 61.85 88.65 79.69 o 15 11 0 12.84 14.53 110.75 o 16 11 0 815.40 800.77 75.76 o 17 11 0 788.78 706.40 74.44 o 18 11 0 225.35 234.99 119.64 o 19 11 0 27.08 88.17 65.74 o 20 11 0 56.41 74.89 70.69 o 0 12 0 3171.54 3313.49 116.68 o 1 12 0 547.70 621.67 40.88 o 2 12 0 708.21 782.79 35.96 o 3 12 0 2454.46 2355.01 56.49 o 4 12 0 892.16 860.43 38.53 o 5 12 0 693.89 717.18 37.21 o 6 12 0 42.33 35.98 27.83 o 7 12 0 2446.94 2368.18 63.37 o 8 12 0 2450.65 2472.83 82.18 o 9 12 0 259.52 225.04 49.87 o 10 12 0 803.82 924.38 67.92 o 11 12 0 2336.95 2289.69 87.65 o 12 12 0 142.15 92.22 56.65 o 13 12 0 43.38 -86.01 102.47 o 14 12 0 477.08 426.48 66.77 o 15 12 0 342.32 321.88 97.57 o 16 12 0 185.37 98.19 65.10 o 17 12 0 2.70 -13.80 64.58 o 18 12 0 528.12 492.19 75.47 o 19 12 0 265.36 239.71 71.34 o 1 13 0 690.20 733.00 45.22 o 2 13 0 1478.59 1378.16 54.95 o 3 13 0 2.32 -14.87 31.09 o 4 13 0 503.46 588.47 37.01 o 5 13 0 2670.11 2744.29 80.88 o 6 13 0 2247.56 2304.80 59.70 o 7 13 0 1545.03 1635.97 76.46 o 8 13 0 233.56 280.42 50.59 o 9 13 0 34.58 10.60 46.74 o 10 13 0 56.37 23.52 51.45 o 11 13 0 704.71 818.76 75.81 o 12 13 0 540.20 561.31 64.83 o 13 13 0 1838.30 1994.92 120.97 o 14 13 0 1400.09 1351.66 79.63 o 15 13 0 263.61 173.02 65.59 o 16 13 0 14.86 -78.67 63.58 o 17 13 0 40.86 -70.88 66.28 o 18 13 0 13.76 -37.42 68.66 o 0 14 0 2778.29 2811.03 111.36 o 1 14 0 2581.31 2616.81 75.92 o 2 14 0 1294.84 1298.02 56.40 o 3 14 0 311.98 309.19 40.23 o 4 14 0 378.70 504.32 44.77 o 5 14 0 488.64 602.53 46.78 o 6 14 0 585.72 699.56 75.71 o 7 14 0 1006.29 1080.47 64.41 o 8 14 0 516.85 622.42 73.25 o 9 14 0 159.89 126.99 51.30 o 10 14 0 31.99 -9.18 58.13 o 11 14 0 19.68 -34.53 53.70 o 12 14 0 250.55 157.59 71.41 o 13 14 0 110.73 33.65 112.28 o 14 14 0 9.50 32.10 59.50 o 15 14 0 29.45 48.50 64.11 o 16 14 0 6.39 141.65 122.29 o 17 14 0 92.78 72.66 152.02 o 1 15 0 192.19 244.79 41.38 o 2 15 0 1581.48 1413.31 96.14 o 3 15 0 236.71 262.53 42.25 o 4 15 0 7.01 15.98 37.50 o 5 15 0 46.21 47.95 39.10 o 6 15 0 92.79 129.81 41.65 o 7 15 0 133.95 183.08 67.63 o 8 15 0 871.86 908.88 91.54 o 9 15 0 792.51 916.40 143.44 o 10 15 0 1390.34 1487.89 78.83 o 11 15 0 425.95 496.52 65.31 o 12 15 0 301.68 264.46 70.09 o 13 15 0 63.84 87.10 61.83 o 14 15 0 85.79 141.33 68.66 o 15 15 0 70.29 -22.70 114.73 o 16 15 0 383.03 358.04 72.98 o 0 16 0 220.59 154.89 58.44 o 1 16 0 14.76 11.67 38.85 o 2 16 0 36.24 37.34 40.14 o 3 16 0 2445.68 2460.28 77.41 o 4 16 0 849.30 902.81 56.19 o 5 16 0 409.57 392.92 66.92 o 6 16 0 13.71 85.62 65.59 o 7 16 0 433.89 492.45 81.73 o 8 16 0 381.56 399.47 82.35 o 9 16 0 68.19 27.18 74.38 o 10 16 0 242.94 128.12 79.08 o 11 16 0 1095.30 995.11 105.44 o 12 16 0 30.80 54.15 82.55 o 13 16 0 0.75 -23.32 64.37 o 14 16 0 210.27 187.96 75.81 o 15 16 0 157.30 68.84 67.22 o 1 17 0 298.73 292.19 46.27 o 2 17 0 407.66 489.30 58.34 o 3 17 0 5.83 -35.43 42.17 o 4 17 0 34.32 48.79 42.30 o 5 17 0 397.95 366.37 75.60 o 6 17 0 458.87 573.57 82.96 o 7 17 0 235.22 257.46 76.42 o 8 17 0 4.15 55.99 73.15 o 9 17 0 113.88 133.84 80.10 o 10 17 0 181.28 192.89 83.37 o 11 17 0 92.43 -95.83 77.03 o 12 17 0 134.32 117.08 85.82 o 13 17 0 307.13 230.90 92.77 o 14 17 0 228.36 206.79 95.42 o 0 18 0 690.10 719.26 80.30 o 1 18 0 691.99 770.13 57.14 o 2 18 0 442.99 438.58 51.64 o 3 18 0 14.49 19.57 45.18 o 4 18 0 3.05 11.14 43.67 o 5 18 0 44.91 124.24 73.56 o 6 18 0 144.81 129.96 74.79 o 7 18 0 388.27 389.26 84.39 o 8 18 0 148.31 132.41 79.49 o 9 18 0 100.39 81.94 79.28 o 10 18 0 54.82 -15.53 78.87 o 11 18 0 148.01 72.13 86.23 o 12 18 0 117.51 183.49 89.50 o 1 19 0 27.54 -14.94 46.00 o 2 19 0 298.40 285.70 50.91 o 3 19 0 93.17 96.50 48.25 o 4 19 0 61.40 75.81 70.50 o 5 19 0 38.88 -99.10 68.66 o 6 19 0 22.76 -85.00 73.15 o 7 19 0 31.16 54.56 78.87 o 8 19 0 285.34 272.99 85.62 o 9 19 0 504.64 493.88 93.18 o 10 19 0 482.09 398.04 92.15 o 0 20 0 67.26 -42.71 65.59 o 1 20 0 6.28 -60.81 47.00 o 2 20 0 17.07 5.47 47.89 o 3 20 0 1323.40 1236.43 98.08 o 4 20 0 466.65 393.34 82.35 o 5 20 0 137.66 125.05 77.44 o 6 20 0 23.99 -27.18 75.20 o 7 20 0 56.85 83.16 80.71 o 1 21 0 143.25 43.40 49.94 o 2 21 0 55.13 -15.33 70.29 o -23 1 1 0.70 7.06 81.84 o -22 1 1 70.28 143.54 58.59 o -21 1 1 43.16 15.08 54.09 o -20 1 1 128.57 106.15 52.67 o -19 1 1 7.65 -7.05 47.77 o -18 1 1 503.99 540.26 46.53 o -17 1 1 2670.16 2488.19 59.05 o -16 1 1 1749.97 1738.53 46.71 o -15 1 1 253.07 369.54 28.74 o -14 1 1 406.84 399.47 24.01 o -13 1 1 12.60 4.60 17.23 o -12 1 1 7.48 15.43 13.40 o -11 1 1 4883.18 4421.57 68.21 o -10 1 1 6460.73 6132.79 57.15 o -9 1 1 10346.29 9699.30 83.83 o -8 1 1 5272.30 4949.87 46.24 o -7 1 1 35.23 24.82 7.21 o -6 1 1 255.75 290.61 10.38 o -5 1 1 354.27 363.72 10.82 o -4 1 1 875.95 858.89 14.19 o -3 1 1 7356.21 7730.92 76.02 o -2 1 1 12956.61 13435.73 173.91 o -1 1 1 279.79 303.10 14.38 o 0 1 1 767.63 813.00 22.17 o 1 1 1 13244.20 14768.82 219.82 o 2 1 1 3155.28 3419.48 47.88 o 3 1 1 5646.36 5793.05 78.95 o 4 1 1 75.45 87.32 8.23 o 5 1 1 552.51 658.02 18.25 o 6 1 1 1911.51 1964.43 29.01 o 7 1 1 1901.99 1983.82 28.57 o 8 1 1 4740.99 4704.32 55.04 o 9 1 1 11871.75 11519.03 120.19 o 10 1 1 9995.40 9418.31 155.94 o 11 1 1 5089.54 4679.51 69.26 o 12 1 1 1208.10 1036.75 36.24 o 13 1 1 161.19 170.26 29.19 o 14 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