#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219307.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_2219307_Fobs loop_ _publ_author_name 'Li, Kao-Zhen' 'Chen, Yu-Ting' 'Zhao, Chuan-Wen' 'Wei, Guo-Dong' 'He, Qing-Peng' _publ_section_title ; 1,5-Bis(4-bromophenyl)-3-phenylpentane-1,5-dione ; _journal_coeditor_code CV2434 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1665 _journal_volume 64 _journal_year 2008 _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 112.020 _cell_angle_gamma 90.000 _cell_length_a 26.4600 _cell_length_b 6.2080 _cell_length_c 26.3200 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file cv2434Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080608q in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 934.76 _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 2 0 0 6019.26 6386.84 440.44 o 3 0 0 5768.27 5897.83 319.37 o 4 0 0 11963.59 12827.88 693.47 o 5 0 0 16101.22 15411.86 823.75 o 6 0 0 21331.74 24254.21 1661.74 o 7 0 0 5707.66 5990.29 426.86 o 8 0 0 97337.67 103656.75 7051.08 o 9 0 0 10784.07 9665.82 679.48 o 10 0 0 582.14 1025.58 122.22 o 11 0 0 41225.14 36380.40 2492.57 o 12 0 0 7522.40 8911.28 633.33 o 13 0 0 15502.44 13081.84 921.72 o 14 0 0 1822.80 2246.50 326.32 o 15 0 0 270.69 103.62 117.34 o 16 0 0 5367.53 4921.99 886.49 o 17 0 0 10053.63 7171.37 541.38 o 18 0 0 88.62 610.69 221.15 o 19 0 0 13956.75 9681.10 709.99 o 20 0 0 5062.21 3407.28 324.41 o 21 0 0 970.93 573.37 183.31 o 22 0 0 1137.18 860.05 221.46 o 23 0 0 909.60 594.80 210.09 o 24 0 0 445.23 546.97 218.47 o 25 0 0 289.61 40.98 210.37 o 26 0 0 1387.97 1065.69 354.60 o 27 0 0 246.01 105.49 317.74 o 28 0 0 144.24 271.98 341.89 o 29 0 0 0.32 -15.89 341.25 o 1 1 0 3961.90 3341.06 466.12 o 2 1 0 890.17 903.79 77.74 o 3 1 0 185808.52 164552.92 9254.38 o 5 1 0 81857.28 74765.89 4190.76 o 6 1 0 2371.25 1896.71 143.09 o 7 1 0 37.42 446.03 124.15 o 8 1 0 5596.54 4839.13 458.18 o 9 1 0 2230.76 2085.05 115.21 o 10 1 0 8697.79 7884.36 658.30 o 11 1 0 29376.50 28079.61 3111.05 o 12 1 0 3129.24 3194.49 370.25 o 13 1 0 12406.08 13131.37 4434.99 o 14 1 0 7193.90 8128.36 2970.54 o 15 1 0 3056.09 3028.18 710.00 o 16 1 0 17598.56 12966.27 1343.40 o 17 1 0 48.19 343.97 121.13 o 18 1 0 1159.04 1578.71 301.71 o 19 1 0 3704.75 3414.93 624.77 o 20 1 0 311.64 522.33 153.03 o 21 1 0 1.39 -54.87 150.03 o 22 1 0 1579.59 2009.22 483.61 o 23 1 0 2607.72 2812.07 663.52 o 24 1 0 1567.00 1839.76 481.42 o 25 1 0 229.97 511.30 186.90 o 26 1 0 9.38 186.76 186.53 o 27 1 0 56.29 139.46 189.64 o 28 1 0 32.98 331.82 197.56 o 0 2 0 86441.25 80971.21 8142.37 o 1 2 0 4266.21 4440.06 330.65 o 2 2 0 14550.54 11687.36 840.81 o 3 2 0 2014.74 2537.40 201.59 o 4 2 0 211.82 297.61 49.56 o 5 2 0 13775.06 12253.27 700.60 o 6 2 0 9602.30 11155.71 639.27 o 7 2 0 10864.43 8921.41 428.88 o 8 2 0 9416.31 8822.53 425.05 o 10 2 0 9599.41 8605.60 414.98 o 11 2 0 893.96 1210.39 182.09 o 12 2 0 218.60 1478.03 367.85 o 13 2 0 8250.36 7149.12 436.44 o 14 2 0 1581.22 2198.21 185.17 o 15 2 0 3520.75 2890.74 232.54 o 16 2 0 3253.98 3159.18 324.93 o 17 2 0 352.00 729.15 153.51 o 18 2 0 482.89 667.69 236.31 o 19 2 0 1465.01 1814.40 206.99 o 20 2 0 408.60 357.15 224.22 o 21 2 0 771.81 831.24 262.41 o 22 2 0 1443.08 1825.27 664.78 o 23 2 0 436.78 542.97 193.36 o 24 2 0 13.19 132.99 194.95 o 25 2 0 88.74 129.19 211.15 o 26 2 0 180.72 202.68 202.25 o 27 2 0 228.15 308.70 231.74 o 28 2 0 74.33 438.83 232.92 o 1 3 0 257.19 292.89 80.40 o 2 3 0 3573.50 3355.95 378.74 o 3 3 0 2131.16 1944.31 178.39 o 4 3 0 1079.50 1916.49 177.81 o 5 3 0 10902.11 10123.28 586.26 o 6 3 0 3351.85 2851.01 191.05 o 7 3 0 1252.20 1355.64 116.00 o 8 3 0 16.30 97.60 53.42 o 9 3 0 978.04 956.82 89.10 o 10 3 0 5625.63 5112.21 262.68 o 11 3 0 3593.40 3346.36 225.13 o 12 3 0 17.03 143.87 91.57 o 13 3 0 375.68 1020.24 126.42 o 14 3 0 897.91 1073.60 136.38 o 15 3 0 1.43 108.38 113.98 o 16 3 0 4048.76 3865.91 304.73 o 17 3 0 3640.07 3904.15 293.81 o 18 3 0 1089.85 1292.17 182.51 o 19 3 0 1843.73 2070.42 232.16 o 20 3 0 283.03 -27.08 166.41 o 21 3 0 117.21 12.67 276.21 o 22 3 0 23.09 -197.31 383.22 o 23 3 0 4.62 68.06 212.09 o 24 3 0 623.77 266.93 568.12 o 25 3 0 95.06 148.29 223.45 o 26 3 0 137.75 199.96 245.09 o 0 4 0 82.11 44.48 127.73 o 1 4 0 43.21 46.07 90.65 o 2 4 0 14.14 4.42 102.89 o 3 4 0 1797.77 1560.16 179.57 o 4 4 0 758.49 1000.18 145.14 o 5 4 0 3680.78 2779.70 197.69 o 6 4 0 503.25 560.78 95.64 o 7 4 0 1523.02 1587.36 140.66 o 8 4 0 732.87 615.80 106.54 o 9 4 0 869.95 820.61 114.32 o 10 4 0 11.69 118.85 97.87 o 11 4 0 1054.80 1339.13 141.36 o 12 4 0 851.27 1146.88 141.83 o 13 4 0 193.19 242.32 106.74 o 14 4 0 547.16 663.72 136.80 o 15 4 0 315.77 486.93 117.63 o 16 4 0 1482.80 1674.66 187.51 o 17 4 0 3299.67 2933.25 254.77 o 18 4 0 125.45 318.56 153.92 o 19 4 0 6.06 186.56 152.00 o 20 4 0 831.44 956.54 184.98 o 21 4 0 798.49 1021.33 204.98 o 22 4 0 335.50 328.25 198.10 o 23 4 0 27.80 96.69 187.60 o 24 4 0 119.28 166.05 236.81 o 1 5 0 24.85 -85.11 155.21 o 2 5 0 2909.28 2970.08 801.97 o 3 5 0 60.52 29.69 148.23 o 4 5 0 577.76 535.60 185.56 o 5 5 0 0.40 119.93 104.76 o 6 5 0 4690.88 3808.36 369.20 o 7 5 0 83.19 128.33 107.32 o 8 5 0 5.97 85.75 114.11 o 9 5 0 641.31 450.02 123.99 o 10 5 0 243.06 294.06 120.33 o 11 5 0 24.25 -3.75 122.88 o 12 5 0 200.13 201.92 123.05 o 13 5 0 3.07 195.99 139.18 o 14 5 0 928.46 946.87 156.17 o 15 5 0 187.19 385.92 145.88 o 16 5 0 94.08 273.15 155.76 o 17 5 0 2347.09 2240.41 232.72 o 18 5 0 477.70 569.41 173.75 o 19 5 0 122.36 120.98 212.73 o 20 5 0 9.03 -35.24 216.41 o 21 5 0 24.26 -316.43 218.77 o 2 6 0 254.04 316.85 225.62 o 3 6 0 8.26 -29.40 218.21 o 4 6 0 9.27 -98.78 205.29 o 5 6 0 63.31 280.65 211.58 o 6 6 0 266.62 205.15 202.97 o 7 6 0 93.89 72.56 194.99 o 8 6 0 44.23 48.25 187.18 o 9 6 0 957.55 713.80 264.68 o 10 6 0 30.04 103.33 139.15 o 11 6 0 139.94 77.58 142.43 o 12 6 0 224.77 238.82 145.25 o 13 6 0 131.49 118.94 187.39 o 14 6 0 76.70 -4.52 199.85 o 15 6 0 16.10 -190.68 224.32 o 16 6 0 1.51 -120.26 204.57 o 17 6 0 65.37 -26.63 208.22 o 4 7 0 5.50 -81.36 710.78 o 5 7 0 149.16 544.14 297.53 o 6 7 0 0.04 -253.78 261.00 o 7 7 0 38.17 -231.95 689.49 o 8 7 0 10.57 -312.65 614.51 o 9 7 0 8.67 -601.80 550.96 o -29 1 1 30.36 444.82 267.21 o -28 1 1 14.44 314.76 195.52 o -27 1 1 255.55 506.00 220.22 o -26 1 1 5.51 82.47 175.65 o -25 1 1 375.47 560.31 244.25 o -24 1 1 438.86 583.01 277.02 o -23 1 1 413.78 586.04 175.19 o -22 1 1 1190.02 1534.24 542.77 o -21 1 1 107.28 183.74 154.88 o -20 1 1 514.43 641.17 155.46 o -19 1 1 778.40 932.63 290.22 o -18 1 1 70.13 172.10 130.58 o -17 1 1 212.32 375.08 130.15 o -16 1 1 3709.02 3755.21 622.91 o -15 1 1 652.26 942.44 242.81 o -14 1 1 904.46 1143.54 295.60 o -13 1 1 445.35 545.21 65.35 o -12 1 1 311.26 730.69 164.31 o -11 1 1 1554.40 1696.83 111.17 o -9 1 1 7296.12 6522.69 384.10 o -8 1 1 1916.24 2232.08 120.34 o -7 1 1 97.70 157.23 40.63 o -6 1 1 107.41 146.28 37.61 o -5 1 1 33843.53 36353.21 1707.84 o -4 1 1 9931.63 14425.33 1459.69 o -3 1 1 45274.43 44894.54 4516.33 o -1 1 1 33.56 8.55 21.97 o 0 1 1 365.09 630.94 57.54 o 1 1 1 16358.38 15897.29 1378.03 o 2 1 1 59.57 482.11 88.47 o 3 1 1 2662.40 2982.37 175.41 o 4 1 1 20944.03 35960.21 3146.84 o 5 1 1 27516.19 26569.43 1832.87 o 7 1 1 12065.91 11222.01 664.26 o 8 1 1 5811.16 5108.22 464.84 o 9 1 1 358.56 419.45 106.94 o 11 1 1 2918.51 3541.74 314.79 o 12 1 1 4210.02 5183.15 685.96 o 13 1 1 4212.56 4786.22 1881.65 o 14 1 1 273.96 1048.61 164.63 o 15 1 1 3348.04 3623.35 583.07 o 16 1 1 3.70 1130.43 334.00 o 17 1 1 186.90 110.28 129.65 o 18 1 1 676.18 868.40 153.00 o 19 1 1 1417.23 1594.90 285.75 o 20 1 1 207.21 444.95 151.17 o 21 1 1 1055.59 1001.37 214.90 o 22 1 1 46.77 541.81 173.37 o 23 1 1 599.40 622.98 195.72 o 24 1 1 185.57 242.59 248.00 o 25 1 1 27.47 64.91 178.34 o 26 1 1 35.89 169.90 165.10 o 27 1 1 9.20 218.73 192.22 o 28 1 1 71.02 261.04 200.45 o -28 2 1 251.04 557.69 236.37 o -27 2 1 65.88 63.32 209.15 o -26 2 1 97.54 4.12 207.43 o -25 2 1 151.91 267.27 211.73 o -24 2 1 162.66 183.92 184.15 o -23 2 1 1.15 86.87 180.67 o -22 2 1 1203.95 1450.34 335.92 o -21 2 1 2208.49 2692.06 526.90 o -20 2 1 443.54 542.63 171.56 o -19 2 1 2403.45 2019.36 214.11 o -18 2 1 340.32 318.68 209.48 o -17 2 1 1349.40 1547.40 335.82 o -16 2 1 405.61 783.72 133.41 o -15 2 1 369.14 478.03 120.79 o -14 2 1 425.37 749.22 115.24 o -13 2 1 3661.12 3500.59 238.94 o -12 2 1 2579.65 2612.18 150.84 o -11 2 1 4136.36 3864.33 201.27 o -10 2 1 8910.34 7910.34 464.81 o -9 2 1 986.03 1913.96 112.73 o -8 2 1 1773.44 3010.12 226.14 o -7 2 1 1086.71 1250.49 85.17 o -6 2 1 95.57 137.55 44.43 o -5 2 1 1429.56 1317.64 96.50 o -4 2 1 5296.07 4273.74 320.45 o -3 2 1 828.91 1232.34 115.23 o -2 2 1 53515.63 47728.50 3398.27 o -1 2 1 13946.37 14020.82 1006.92 o 0 2 1 7259.96 6205.50 454.31 o 1 2 1 28073.22 28315.58 2860.28 o 2 2 1 7424.37 6514.40 642.15 o 3 2 1 1414.38 1191.97 91.30 o 4 2 1 641.76 1602.76 122.39 o 5 2 1 393.99 861.97 79.03 o 6 2 1 5089.50 4860.02 289.64 o 7 2 1 12031.19 10746.09 616.83 o 8 2 1 1679.57 1453.14 90.64 o 9 2 1 6003.90 5708.35 282.28 o 10 2 1 11226.15 12125.63 770.91 o 11 2 1 983.56 1527.76 177.03 o 12 2 1 1403.46 2319.46 193.68 o 13 2 1 47.35 -26.69 95.04 o 14 2 1 30.27 67.89 80.74 o 15 2 1 2156.10 2249.66 249.11 o 16 2 1 103.98 302.95 215.35 o 17 2 1 550.16 1021.72 179.11 o 18 2 1 10543.13 9926.43 1051.11 o 19 2 1 72.42 447.97 163.20 o 20 2 1 1580.57 1508.77 230.78 o 21 2 1 315.81 319.73 180.17 o 22 2 1 507.86 601.38 275.20 o 23 2 1 90.04 120.19 181.22 o 24 2 1 1.84 123.33 193.68 o 25 2 1 8.51 114.12 198.33 o 26 2 1 643.29 779.96 389.64 o 27 2 1 363.13 368.82 287.83 o -27 3 1 389.52 319.85 233.35 o -26 3 1 265.20 9.84 241.53 o -25 3 1 114.66 -139.76 446.19 o -24 3 1 12.35 -399.51 321.84 o -23 3 1 98.72 165.04 205.66 o -22 3 1 482.94 488.70 378.50 o -21 3 1 184.69 314.46 175.07 o -20 3 1 61.53 136.15 162.40 o -19 3 1 325.05 451.82 158.63 o -18 3 1 10.34 254.92 140.84 o -17 3 1 1157.25 1038.37 160.27 o -16 3 1 3440.20 3522.30 259.96 o -15 3 1 976.63 1373.04 148.81 o -14 3 1 1841.49 1697.02 161.28 o -13 3 1 3503.93 3568.49 244.76 o -12 3 1 489.92 705.86 106.40 o -11 3 1 0.78 86.96 61.44 o -10 3 1 858.65 1458.40 108.88 o -9 3 1 120.94 223.89 65.62 o -8 3 1 970.79 1033.56 92.44 o -7 3 1 9079.43 8033.92 472.20 o -6 3 1 263.11 667.29 83.18 o -5 3 1 6835.89 5774.80 435.54 o -4 3 1 7676.44 6753.62 503.06 o -3 3 1 2490.48 2289.10 198.77 o -2 3 1 51.92 168.44 73.18 o -1 3 1 1.05 -28.44 68.97 o 0 3 1 6.44 36.62 70.92 o 1 3 1 14512.25 13188.69 1353.57 o 2 3 1 250.61 298.99 79.98 o 3 3 1 1411.74 1369.50 141.49 o 4 3 1 4065.85 3286.59 210.37 o 5 3 1 398.05 165.41 66.03 o 6 3 1 6735.32 5660.49 341.79 o 7 3 1 3812.99 3604.96 233.06 o 8 3 1 5.97 246.53 77.87 o 9 3 1 862.89 1268.87 100.95 o 10 3 1 3810.82 4026.69 261.28 o 11 3 1 291.26 997.00 115.31 o 12 3 1 2907.19 2954.81 213.58 o 13 3 1 2432.64 2379.89 194.14 o 14 3 1 2637.99 2736.00 217.32 o 15 3 1 6027.23 6146.36 395.40 o 17 3 1 616.60 734.96 155.38 o 18 3 1 187.95 240.25 153.55 o 19 3 1 895.88 1055.49 185.55 o 20 3 1 83.39 -212.82 208.78 o 21 3 1 1427.66 1275.97 619.79 o 22 3 1 241.56 177.19 396.50 o 23 3 1 173.31 -191.95 368.47 o 24 3 1 4.36 -127.62 380.42 o 25 3 1 31.07 -213.77 215.83 o 26 3 1 116.08 81.56 242.86 o -24 4 1 27.10 -148.15 209.74 o -23 4 1 9.18 161.19 225.94 o -22 4 1 519.83 609.72 193.22 o -21 4 1 19.66 213.44 169.73 o -20 4 1 221.84 436.70 229.35 o -19 4 1 37.70 172.17 155.87 o -18 4 1 105.52 253.10 147.88 o -17 4 1 2087.07 2149.71 208.11 o -16 4 1 3113.66 2799.61 232.78 o -15 4 1 504.92 622.46 134.28 o -14 4 1 130.63 280.45 119.85 o -13 4 1 233.48 370.63 116.57 o -12 4 1 327.93 495.73 119.64 o -11 4 1 13.25 165.29 102.38 o -10 4 1 600.59 1088.69 129.37 o -9 4 1 1373.62 1327.20 122.01 o -8 4 1 3.20 395.64 99.75 o -7 4 1 127.86 219.82 85.08 o -6 4 1 6.13 -5.05 81.04 o -5 4 1 502.95 491.44 108.02 o -4 4 1 979.94 850.47 135.73 o -3 4 1 177.17 378.25 117.79 o -2 4 1 794.20 2096.44 285.96 o -1 4 1 17.38 4.55 94.70 o 0 4 1 26.24 51.37 93.98 o 1 4 1 1359.21 1280.07 159.92 o 2 4 1 654.39 827.81 133.21 o 3 4 1 571.33 379.12 112.06 o 4 4 1 270.19 381.19 87.33 o 5 4 1 418.02 414.64 90.18 o 6 4 1 1353.07 2134.06 172.00 o 7 4 1 70.36 178.26 91.85 o 8 4 1 0.32 89.28 92.69 o 9 4 1 625.95 733.20 114.71 o 10 4 1 1157.24 1305.85 144.68 o 11 4 1 19.92 281.97 111.22 o 12 4 1 1062.46 1097.33 141.46 o 13 4 1 1296.63 1395.62 158.75 o 14 4 1 623.68 864.32 145.53 o 15 4 1 1.83 217.05 139.62 o 16 4 1 1.02 304.25 146.94 o 17 4 1 164.70 516.13 153.25 o 18 4 1 209.97 327.95 166.68 o 19 4 1 1.11 173.48 174.55 o 20 4 1 159.71 322.26 187.41 o 21 4 1 41.00 52.06 189.34 o 22 4 1 4.69 214.26 192.11 o 23 4 1 1.42 -254.53 305.94 o 24 4 1 45.98 -240.78 215.13 o -21 5 1 12.15 -78.48 198.95 o -20 5 1 79.83 -54.95 202.77 o -19 5 1 11.63 84.62 288.51 o -18 5 1 28.52 200.07 203.51 o -17 5 1 44.69 -92.19 188.34 o -16 5 1 1994.16 2120.75 217.11 o -15 5 1 7.43 138.15 137.89 o -14 5 1 180.70 245.26 133.99 o -13 5 1 100.09 248.20 134.42 o -12 5 1 2610.20 2381.12 209.03 o -11 5 1 215.47 280.96 122.40 o -10 5 1 211.22 145.84 123.10 o -9 5 1 29.86 25.87 114.13 o -8 5 1 1069.83 1082.54 139.67 o -7 5 1 17.31 94.26 103.72 o -6 5 1 56.95 189.77 102.13 o -5 5 1 28.58 77.45 141.54 o -4 5 1 286.39 344.59 152.60 o -3 5 1 156.91 9.20 145.71 o -2 5 1 18.87 45.67 156.45 o -1 5 1 0.83 -14.94 119.47 o 0 5 1 142.80 184.25 172.22 o 1 5 1 16.89 133.50 162.60 o 2 5 1 0.45 129.05 154.72 o 3 5 1 352.24 420.72 152.53 o 4 5 1 32.69 54.72 100.89 o 5 5 1 84.62 118.18 99.64 o 6 5 1 86.18 302.92 109.74 o 7 5 1 436.38 387.21 117.55 o 8 5 1 12.62 64.83 115.33 o 9 5 1 269.39 131.97 116.46 o 10 5 1 279.03 291.80 123.22 o 11 5 1 1.20 52.64 121.77 o 12 5 1 30.93 239.17 133.53 o 13 5 1 162.91 369.10 136.02 o 14 5 1 108.82 199.16 139.13 o 15 5 1 258.32 208.65 150.30 o 16 5 1 40.84 40.33 157.05 o 17 5 1 8.39 164.46 163.45 o 18 5 1 18.86 196.57 163.37 o 19 5 1 241.41 138.33 158.26 o 20 5 1 209.48 119.51 228.45 o 21 5 1 37.35 165.19 260.55 o -17 6 1 258.84 206.34 218.32 o -16 6 1 79.95 -44.35 202.92 o -15 6 1 4.44 23.87 176.03 o -14 6 1 90.19 67.84 187.08 o -13 6 1 369.65 276.51 193.45 o -12 6 1 429.53 415.05 187.94 o -11 6 1 445.53 387.77 249.74 o -10 6 1 3.11 29.59 137.56 o -9 6 1 49.50 87.46 137.18 o -8 6 1 585.13 657.43 147.10 o -7 6 1 144.73 235.23 131.70 o -6 6 1 270.10 149.71 130.19 o -5 6 1 2.16 37.57 124.30 o -4 6 1 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