#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212044.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_2212044_Fobs loop_ _publ_author_name 'Kirsop, Peter' 'Storey, John M. D.' 'Harrison, William T. A.' _publ_section_title ; Ethyl 3,5-bis(allyloxy)-4-bromobenzoate ; _journal_coeditor_code BI2149 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o833 _journal_page_last o835 _journal_volume 63 _journal_year 2007 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 22.1421 _cell_length_b 7.0559 _cell_length_c 19.5604 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file bi2149Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PK10 SOTON DATA SECOND ATTEMPT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 456.58 _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, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 4 0 0 9938.80 9994.29 632.89 o 6 0 0 10235.14 13951.20 794.98 o 8 0 0 26805.77 25967.70 1304.10 o 10 0 0 80363.20 83616.43 3658.23 o 12 0 0 45074.07 46198.61 2287.29 o 14 0 0 9602.03 10537.53 1058.50 o 16 0 0 15155.37 15464.95 896.70 o 18 0 0 3100.99 3404.73 366.15 o 20 0 0 266.03 284.47 299.49 o 22 0 0 581.71 1141.65 636.09 o 24 0 0 28.75 695.95 475.08 o 26 0 0 410.90 -60.74 456.97 o 28 0 0 0.44 -468.68 694.40 o 1 1 0 9199.51 8880.01 293.05 o 3 1 0 18155.11 18028.49 535.28 o 5 1 0 79773.74 76113.04 2458.48 o 7 1 0 27944.63 27842.34 996.71 o 9 1 0 33530.98 33135.71 1132.82 o 11 1 0 7160.85 6927.99 321.68 o 13 1 0 413.94 254.91 146.65 o 15 1 0 5909.59 6138.69 375.74 o 17 1 0 2896.79 3129.48 260.58 o 19 1 0 293.79 499.32 230.57 o 21 1 0 165.24 158.10 244.72 o 23 1 0 841.22 505.98 283.92 o 25 1 0 137.75 325.81 518.37 o 27 1 0 51.80 253.60 347.64 o 0 2 0 133042.89 135261.00 6083.10 o 2 2 0 1609.33 1962.64 94.54 o 4 2 0 1567.44 1633.02 100.91 o 6 2 0 1.46 71.58 56.41 o 8 2 0 675.31 841.61 99.90 o 10 2 0 2817.25 3101.15 177.79 o 12 2 0 2387.91 2273.98 163.92 o 14 2 0 1788.41 1804.98 213.71 o 16 2 0 835.68 754.25 176.14 o 18 2 0 348.03 590.77 192.86 o 20 2 0 949.67 814.65 221.88 o 22 2 0 990.44 325.13 283.56 o 24 2 0 204.31 -40.09 257.95 o 26 2 0 476.44 139.89 364.54 o 28 2 0 33.90 -415.23 544.43 o 1 3 0 19360.84 19994.97 679.97 o 3 3 0 12411.18 11846.79 489.68 o 5 3 0 12147.19 12181.53 365.20 o 7 3 0 5881.55 5682.71 189.68 o 9 3 0 10960.63 11597.22 383.53 o 11 3 0 5833.34 5418.68 374.09 o 13 3 0 175.01 122.85 80.94 o 15 3 0 3710.34 3662.16 277.72 o 17 3 0 1861.12 2131.00 223.19 o 19 3 0 629.91 487.20 181.60 o 21 3 0 97.20 213.57 297.26 o 23 3 0 515.81 376.16 470.00 o 25 3 0 5.35 53.10 323.90 o 27 3 0 25.57 -49.47 480.38 o 0 4 0 12529.92 12931.77 526.86 o 2 4 0 13665.61 12912.18 559.41 o 4 4 0 16536.00 17299.04 493.69 o 6 4 0 22680.61 21563.63 755.79 o 8 4 0 18218.07 18287.10 589.65 o 10 4 0 5071.59 5200.53 207.45 o 12 4 0 3358.02 3339.28 333.09 o 14 4 0 5092.89 5130.09 303.64 o 16 4 0 1466.96 1438.10 209.42 o 18 4 0 3903.04 3616.51 344.34 o 20 4 0 2800.10 2125.83 532.28 o 22 4 0 418.90 701.68 252.79 o 24 4 0 170.62 439.30 505.12 o 1 5 0 9440.02 9547.36 345.08 o 3 5 0 9087.04 8739.36 284.35 o 5 5 0 10615.11 11141.74 445.13 o 7 5 0 9473.77 9471.63 401.23 o 9 5 0 12452.26 12797.52 589.61 o 11 5 0 5881.41 6144.24 436.71 o 13 5 0 4964.52 5166.72 356.89 o 15 5 0 3090.63 3098.31 326.29 o 17 5 0 1241.29 325.92 291.38 o 19 5 0 1850.19 2001.51 917.14 o 21 5 0 263.07 111.79 327.69 o 23 5 0 844.47 316.28 454.06 o 0 6 0 1342.09 1584.61 128.66 o 2 6 0 755.21 827.31 210.57 o 4 6 0 1288.18 1160.57 192.76 o 6 6 0 451.38 556.49 122.68 o 8 6 0 20.71 -73.50 103.30 o 10 6 0 687.10 597.47 117.65 o 12 6 0 15.47 -81.40 222.28 o 14 6 0 1010.98 654.40 353.47 o 16 6 0 1616.93 1934.29 476.34 o 18 6 0 1424.05 1058.77 402.20 o 20 6 0 2.31 136.96 383.91 o 1 7 0 1863.75 1754.83 275.74 o 3 7 0 3213.56 2840.70 215.75 o 5 7 0 1701.71 1118.67 169.60 o 7 7 0 1776.34 1953.97 319.64 o 9 7 0 633.26 1245.24 648.90 o 11 7 0 361.48 226.51 277.19 o 13 7 0 212.91 615.27 339.52 o 15 7 0 1985.38 2036.64 703.57 o 17 7 0 2360.78 2619.73 606.38 o 0 8 0 5596.70 4875.63 630.30 o 2 8 0 2866.74 2303.39 438.28 o 4 8 0 1019.65 1637.98 310.69 o 6 8 0 4909.24 4955.15 589.10 o 8 8 0 3767.34 3898.19 609.44 o 10 8 0 4063.93 4371.89 898.48 o 12 8 0 828.33 1483.58 357.39 o 14 8 0 164.53 436.21 224.40 o 1 9 0 1926.55 1178.88 833.32 o 3 9 0 1516.94 -41.45 1012.52 o 5 9 0 1640.86 474.20 1018.85 o 4 0 1 1656.51 1841.56 115.24 o 6 0 1 6515.40 7062.39 291.40 o 8 0 1 3300.44 3457.03 206.16 o 10 0 1 671.14 1027.49 148.50 o 12 0 1 3682.16 3313.87 244.14 o 14 0 1 1904.37 1983.82 225.51 o 16 0 1 3532.77 3432.04 254.20 o 18 0 1 6878.73 6881.28 423.76 o 20 0 1 959.50 869.25 354.49 o 22 0 1 1940.95 1862.66 429.69 o 24 0 1 2824.66 2007.10 755.14 o 26 0 1 1437.27 1071.06 476.96 o 28 0 1 1030.21 702.26 450.81 o -27 1 1 502.38 876.54 383.05 o -25 1 1 455.07 1045.38 333.07 o -23 1 1 1811.21 1662.73 617.65 o -21 1 1 3298.08 2908.67 394.08 o -19 1 1 2129.74 2513.75 271.63 o -17 1 1 3220.02 3275.83 416.76 o -15 1 1 8682.87 9268.51 453.61 o -13 1 1 2224.81 2573.91 195.00 o -11 1 1 5408.25 5541.92 315.30 o -9 1 1 14510.57 14276.38 508.36 o -7 1 1 14813.94 14194.08 495.30 o -5 1 1 46917.06 46695.81 1608.29 o -3 1 1 17152.15 17076.76 460.56 o -1 1 1 10030.84 9958.39 324.39 o 1 1 1 10433.52 10957.44 498.92 o 3 1 1 15530.85 15775.42 484.96 o 5 1 1 47040.58 46407.09 1414.73 o 7 1 1 14447.18 14628.96 515.39 o 9 1 1 14848.02 15837.93 606.43 o 11 1 1 6706.69 6868.07 378.49 o 13 1 1 1608.95 1489.83 170.21 o 15 1 1 8721.67 8674.75 442.79 o 17 1 1 3383.15 3340.14 331.24 o 19 1 1 1646.65 1453.99 282.90 o 21 1 1 3025.54 2584.96 375.88 o 23 1 1 1896.01 2623.08 463.03 o 25 1 1 490.68 818.04 359.02 o 27 1 1 545.54 92.17 326.54 o -28 2 1 13.00 -245.04 361.17 o -26 2 1 18.54 -92.00 398.11 o -24 2 1 148.29 402.89 334.18 o -22 2 1 48.63 360.02 358.21 o -20 2 1 1372.61 1559.80 265.59 o -18 2 1 2902.82 2950.11 280.99 o -16 2 1 4027.31 3782.29 318.72 o -14 2 1 7482.75 8009.59 371.87 o -12 2 1 13915.21 13402.76 560.67 o -10 2 1 19400.44 20523.65 729.92 o -8 2 1 17560.90 17638.16 493.58 o -6 2 1 14781.46 14819.74 424.65 o -4 2 1 20020.76 19740.35 504.14 o -2 2 1 33988.94 33918.29 1033.49 o 0 2 1 208461.30 208204.44 7253.86 o 2 2 1 35452.42 34817.23 815.71 o 4 2 1 17860.79 17116.13 477.68 o 6 2 1 17277.79 16873.04 475.47 o 8 2 1 17162.63 17076.79 581.29 o 10 2 1 18001.40 19085.10 732.25 o 12 2 1 13706.37 14559.83 567.14 o 14 2 1 6786.10 6941.59 334.80 o 16 2 1 4106.23 3935.72 278.84 o 18 2 1 3419.53 3360.24 281.72 o 20 2 1 1373.28 1655.55 273.74 o 22 2 1 15.56 -50.27 201.23 o 24 2 1 182.58 393.85 337.93 o 26 2 1 12.15 332.65 386.23 o 28 2 1 9.80 -241.97 359.70 o -27 3 1 442.07 713.17 660.61 o -25 3 1 375.54 355.36 939.56 o -23 3 1 1750.82 1610.65 433.29 o -21 3 1 3086.40 3806.31 613.45 o -19 3 1 2592.58 3153.95 342.00 o -17 3 1 1929.07 1988.73 208.40 o -15 3 1 5684.16 5315.18 309.92 o -13 3 1 2743.14 2371.31 173.99 o -11 3 1 4489.93 4261.75 192.85 o -9 3 1 18403.12 18102.02 515.03 o -7 3 1 15977.01 16303.98 435.67 o -5 3 1 17960.00 17601.19 515.01 o -3 3 1 11315.79 11498.20 373.69 o -1 3 1 8298.84 7984.80 433.02 o 1 3 1 8327.02 8487.72 232.52 o 3 3 1 11300.16 11127.50 266.25 o 5 3 1 17698.19 17796.79 527.82 o 7 3 1 16443.17 16139.93 466.64 o 9 3 1 17777.91 17788.38 524.31 o 11 3 1 3652.81 3617.71 178.91 o 13 3 1 2781.02 2879.30 196.02 o 15 3 1 6189.48 5928.15 848.25 o 17 3 1 1882.64 1295.00 215.61 o 19 3 1 2628.09 3085.97 300.24 o 21 3 1 3436.92 2997.44 382.25 o 23 3 1 1603.87 1481.20 360.52 o 25 3 1 287.87 210.63 318.17 o -24 4 1 1167.05 1151.15 655.31 o -22 4 1 1328.41 732.53 419.81 o -20 4 1 1020.06 1585.76 378.32 o -18 4 1 1304.85 1310.32 188.79 o -16 4 1 2128.51 1932.46 228.51 o -14 4 1 4527.86 4294.86 245.16 o -12 4 1 895.65 918.33 110.89 o -10 4 1 3397.42 3179.98 223.55 o -8 4 1 870.05 906.16 102.40 o -6 4 1 292.70 263.31 140.84 o -4 4 1 3051.26 3170.56 148.30 o -2 4 1 6133.16 6264.11 257.18 o 0 4 1 1703.62 1965.74 172.09 o 2 4 1 5660.01 5873.70 225.03 o 4 4 1 3119.91 3068.52 115.88 o 6 4 1 230.85 154.59 71.84 o 8 4 1 1220.40 866.94 110.52 o 10 4 1 3554.53 3478.68 176.53 o 12 4 1 1272.03 1172.66 133.92 o 14 4 1 4099.76 4759.89 311.71 o 16 4 1 2104.26 1958.10 181.81 o 18 4 1 840.14 1407.55 268.38 o 20 4 1 1038.92 984.00 393.96 o 22 4 1 1322.58 734.03 330.04 o 24 4 1 1212.54 1022.83 515.72 o -23 5 1 643.77 -277.85 689.54 o -21 5 1 374.72 1544.03 426.05 o -19 5 1 192.96 480.62 378.78 o -17 5 1 1346.48 1206.17 223.23 o -15 5 1 2122.36 1843.81 277.08 o -13 5 1 2111.26 2249.87 223.25 o -11 5 1 1993.38 2242.86 227.84 o -9 5 1 3589.87 3839.05 229.50 o -7 5 1 2395.68 2186.09 183.93 o -5 5 1 3043.93 3341.72 164.15 o -3 5 1 5989.14 5942.63 331.60 o -1 5 1 4408.48 4469.98 220.39 o 1 5 1 4621.47 5047.74 305.96 o 3 5 1 5870.77 5733.59 264.17 o 5 5 1 2974.94 3064.41 166.18 o 7 5 1 2531.76 2669.43 187.17 o 9 5 1 3379.23 3494.21 254.89 o 11 5 1 1963.87 2119.85 283.94 o 13 5 1 1772.79 1816.77 228.73 o 15 5 1 2404.61 2624.31 275.74 o 17 5 1 1747.33 1767.62 456.67 o 19 5 1 77.03 398.02 338.11 o 21 5 1 325.44 160.48 409.57 o 23 5 1 694.70 532.15 401.95 o -20 6 1 490.88 524.68 386.07 o -18 6 1 3052.76 3636.64 570.41 o -16 6 1 1429.18 2263.32 387.29 o -14 6 1 1787.85 2276.00 348.18 o -12 6 1 2355.03 2417.95 367.12 o -10 6 1 3848.37 3596.27 354.11 o -8 6 1 6058.95 6476.98 401.76 o -6 6 1 9359.18 9247.33 429.11 o -4 6 1 3926.32 4199.12 289.93 o -2 6 1 7973.44 8237.45 303.08 o 0 6 1 6314.67 6542.57 553.42 o 2 6 1 6505.69 6580.98 515.55 o 4 6 1 4065.65 4543.83 282.01 o 6 6 1 9210.03 10026.92 457.15 o 8 6 1 5689.24 5639.59 378.26 o 10 6 1 4055.07 4341.46 281.26 o 12 6 1 1706.12 1506.97 702.68 o 14 6 1 1505.30 1300.52 356.76 o 16 6 1 1252.46 1789.41 361.77 o 18 6 1 2786.92 3666.97 507.32 o 20 6 1 559.74 482.61 364.34 o -17 7 1 830.09 168.39 715.93 o -15 7 1 1360.11 1639.03 360.08 o -13 7 1 2341.33 2676.30 475.30 o -11 7 1 2631.39 2581.15 616.10 o -9 7 1 3081.40 4125.13 424.40 o -7 7 1 2056.04 2552.59 295.14 o -5 7 1 3204.92 3113.46 503.96 o -3 7 1 2691.05 2806.89 203.30 o -1 7 1 4258.00 4569.91 515.64 o 1 7 1 4113.96 4503.64 264.29 o 3 7 1 2523.64 2696.16 351.45 o 5 7 1 2924.22 3089.01 296.32 o 7 7 1 1708.78 1974.75 580.32 o 9 7 1 3195.28 3804.25 531.17 o 11 7 1 2626.46 2862.26 984.17 o 13 7 1 2426.04 3442.12 488.14 o 15 7 1 1457.99 1902.27 390.39 o 17 7 1 491.74 72.23 594.16 o -12 8 1 586.12 498.85 311.32 o -10 8 1 183.82 427.19 500.92 o -8 8 1 473.02 618.99 366.08 o -6 8 1 1431.18 1577.62 646.53 o -4 8 1 1654.16 1607.42 421.98 o -2 8 1 586.54 807.83 320.35 o 0 8 1 159.43 -70.80 169.67 o 2 8 1 676.87 1016.44 288.25 o 4 8 1 1669.80 1592.78 286.88 o 6 8 1 1613.21 891.82 265.04 o 8 8 1 578.75 782.49 463.04 o 10 8 1 174.55 67.44 402.53 o 12 8 1 659.22 620.09 256.31 o 14 8 1 1683.71 2411.40 462.49 o -5 9 1 607.18 -761.98 1189.58 o -3 9 1 650.70 -862.30 862.30 o -1 9 1 456.61 -483.79 483.79 o 1 9 1 395.95 -615.34 634.10 o 3 9 1 618.00 -862.15 862.15 o 5 9 1 524.54 -1171.25 1171.25 o 4 0 2 18650.29 18211.93 588.00 o 6 0 2 1441.60 1448.37 121.42 o 8 0 2 4291.19 4436.02 220.94 o 10 0 2 819.27 1290.78 139.40 o 12 0 2 1274.09 798.63 141.21 o 14 0 2 2494.31 2492.76 200.19 o 16 0 2 33.70 11.45 193.22 o 18 0 2 134.03 39.32 200.38 o 20 0 2 3936.47 3887.36 456.57 o 22 0 2 1259.18 980.23 282.16 o 24 0 2 888.88 512.26 396.69 o 26 0 2 744.22 987.73 361.62 o 28 0 2 134.69 63.19 414.32 o -27 1 2 1644.92 1859.29 493.09 o -25 1 2 677.49 189.79 388.83 o -23 1 2 3829.90 4087.86 552.63 o -21 1 2 7626.53 6356.84 637.71 o -19 1 2 5639.29 5083.83 422.22 o -17 1 2 4291.96 4306.11 308.60 o -15 1 2 11247.89 11492.42 513.15 o -13 1 2 3582.13 3633.26 239.91 o -11 1 2 1040.87 1500.96 141.78 o -9 1 2 6224.00 6659.44 270.46 o -7 1 2 21503.21 21229.63 698.61 o -5 1 2 19521.87 19574.45 591.77 o -3 1 2 6781.73 6494.90 200.09 o -1 1 2 267.76 366.47 42.88 o 1 1 2 191.85 248.16 42.35 o 3 1 2 7351.98 7556.02 230.57 o 5 1 2 18639.59 18401.06 635.42 o 7 1 2 21901.73 21951.65 723.88 o 9 1 2 5497.93 5186.10 235.11 o 11 1 2 460.99 930.24 205.92 o 13 1 2 3757.50 4152.34 346.18 o 15 1 2 11450.78 11882.72 604.66 o 17 1 2 4118.94 4386.78 384.46 o 19 1 2 5322.79 5372.80 447.28 o 21 1 2 7948.55 8601.90 1032.76 o 23 1 2 3910.66 4033.93 488.99 o 25 1 2 614.39 839.68 388.33 o 27 1 2 1536.13 2408.48 478.16 o -26 2 2 4119.96 4724.19 660.72 o -24 2 2 5655.20 5453.25 1013.77 o -22 2 2 5094.94 5198.68 655.65 o -20 2 2 3325.10 3414.08 652.10 o -18 2 2 6407.53 6220.25 429.64 o -16 2 2 10123.51 9874.68 605.00 o -14 2 2 9685.39 9591.48 478.06 o -12 2 2 9156.73 9109.64 420.06 o -10 2 2 15521.45 16362.11 499.37 o -8 2 2 6285.54 6506.54 239.24 o -6 2 2 4216.52 4190.70 153.31 o -4 2 2 3441.21 3507.64 169.16 o -2 2 2 39801.97 39928.10 970.97 o 0 2 2 93185.49 91129.03 2399.28 o 2 2 2 38874.88 39954.12 1143.38 o 4 2 2 4063.68 4105.56 157.99 o 6 2 2 4214.59 3972.43 194.12 o 8 2 2 7095.94 7391.03 278.27 o 10 2 2 13315.46 14434.73 509.76 o 12 2 2 8291.03 8234.04 499.75 o 14 2 2 9049.72 9131.94 383.50 o 16 2 2 9369.83 9722.20 489.53 o 18 2 2 6225.95 6439.65 379.89 o 20 2 2 4508.80 4646.67 379.67 o 22 2 2 5724.33 4733.79 533.34 o 24 2 2 6001.41 6740.10 690.44 o 26 2 2 3729.12 4484.85 571.02 o 28 2 2 1703.09 1728.93 672.09 o -27 3 2 788.68 1051.98 733.49 o -25 3 2 1764.80 1876.87 726.31 o -23 3 2 2760.58 3530.14 794.45 o -21 3 2 4301.61 5124.15 882.13 o -19 3 2 2917.37 3459.66 565.99 o -17 3 2 2195.19 2710.03 289.71 o -15 3 2 4536.15 4588.39 294.49 o -13 3 2 5754.39 5569.87 276.85 o -11 3 2 1091.74 1169.87 143.61 o -9 3 2 6814.66 6679.69 242.73 o -7 3 2 3375.09 3423.54 141.02 o -5 3 2 4917.54 5173.83 202.75 o -3 3 2 7271.36 7199.20 272.58 o -1 3 2 1392.03 1476.40 198.39 o 1 3 2 1657.05 1842.87 162.97 o 3 3 2 6770.62 6603.51 203.12 o 5 3 2 4633.62 4594.89 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