#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201459.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_2201459_Fobs loop_ _publ_author_name 'Eriksson, Lars' 'Hu, Jiwei' _publ_section_title ; 4-Bromophenyl 2,3,4,5,6-pentabromophenyl ether ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1147 _journal_page_last o1149 _journal_volume 58 _journal_year 2002 _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 96.073 _cell_angle_gamma 90.000 _cell_length_a 37.3252 _cell_length_b 5.2140 _cell_length_c 7.8782 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8306 _[local]_cod_data_source_file cv6147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.52 _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 24283.95 24139.09 125.76 o 4 0 0 1025.83 1091.88 202.18 o 6 0 0 1239.13 1430.15 218.77 o 8 0 0 115.31 405.57 322.82 o 10 0 0 86.14 108.43 422.84 o 12 0 0 63684.22 64266.17 1085.60 o 14 0 0 1018.60 1541.23 277.56 o 16 0 0 17611.18 18081.85 375.10 o 18 0 0 1582.81 2246.28 275.19 o 20 0 0 4648.85 5562.35 300.66 o 22 0 0 15735.65 16401.83 363.92 o 24 0 0 3621.98 3704.05 552.04 o 26 0 0 639.38 1055.44 295.41 o 28 0 0 2226.49 2232.83 383.92 o 30 0 0 403.61 6.06 385.59 o 32 0 0 9212.99 11425.11 474.98 o 34 0 0 185.13 -10.21 143.09 o 36 0 0 87.68 2.88 247.93 o 38 0 0 5708.99 4663.92 242.17 o 40 0 0 4200.06 3030.07 442.96 o 42 0 0 2353.39 1574.68 220.43 o 44 0 0 1617.65 938.33 289.67 o 1 1 0 3.26 -44.38 182.49 o 2 1 0 29.59 9.36 178.66 o 3 1 0 8902.61 9401.00 221.46 o 4 1 0 2862.73 3383.97 209.83 o 5 1 0 1280.45 1418.84 183.00 o 6 1 0 8944.27 9391.29 204.74 o 7 1 0 20830.00 20671.81 236.74 o 8 1 0 2998.72 2581.45 202.81 o 9 1 0 17027.75 16832.33 346.92 o 10 1 0 1208.12 1338.88 195.68 o 11 1 0 17717.46 17153.62 443.75 o 12 1 0 262.53 157.46 197.86 o 13 1 0 10944.66 11569.14 223.96 o 14 1 0 1644.40 1567.67 246.15 o 15 1 0 855.01 648.44 194.83 o 16 1 0 25591.73 26424.76 454.84 o 17 1 0 1054.07 835.13 218.57 o 18 1 0 24523.44 25023.10 606.38 o 19 1 0 18992.53 19923.53 471.62 o 20 1 0 44467.13 45269.59 840.62 o 21 1 0 9114.44 9920.53 227.57 o 22 1 0 15233.47 15968.19 278.59 o 23 1 0 25243.62 26391.57 653.16 o 24 1 0 28.99 -62.09 207.83 o 25 1 0 5956.30 6286.98 237.03 o 26 1 0 490.14 713.74 204.41 o 27 1 0 286.36 200.57 280.69 o 28 1 0 2118.82 2442.98 221.19 o 29 1 0 0.70 146.10 203.55 o 30 1 0 1219.00 843.63 253.12 o 31 1 0 1669.27 1902.46 254.56 o 32 1 0 321.78 -52.76 225.88 o 33 1 0 1011.78 1006.63 167.58 o 34 1 0 1182.91 1209.96 155.88 o 35 1 0 2946.10 3381.85 435.94 o 36 1 0 82.14 178.15 87.33 o 37 1 0 1134.95 605.26 194.96 o 38 1 0 83.34 -3.78 109.46 o 39 1 0 61.03 145.60 284.75 o 40 1 0 9.47 -10.17 214.46 o 41 1 0 0.94 -20.55 201.04 o 42 1 0 34.88 130.93 156.85 o 43 1 0 39.18 32.12 176.82 o 44 1 0 529.13 278.03 102.69 o 0 2 0 1915.32 1871.93 401.24 o 1 2 0 19502.31 18496.95 352.50 o 2 2 0 55567.57 52801.93 520.52 o 3 2 0 13773.29 13026.48 328.75 o 4 2 0 50000.66 46848.01 820.38 o 5 2 0 9651.61 9152.47 305.25 o 6 2 0 921.91 648.74 377.50 o 7 2 0 5215.25 5291.14 278.10 o 8 2 0 5400.51 4720.40 287.82 o 9 2 0 308.94 -28.04 251.18 o 10 2 0 5145.34 4409.66 277.68 o 11 2 0 4865.57 4714.25 268.03 o 12 2 0 16160.40 15984.29 337.63 o 13 2 0 10596.76 9390.51 320.42 o 14 2 0 1984.99 2684.49 855.99 o 15 2 0 6142.78 6271.01 336.05 o 16 2 0 201.04 344.94 243.92 o 17 2 0 67.02 0.00 380.03 o 18 2 0 152.92 -314.39 314.39 o 19 2 0 258.38 95.39 288.99 o 20 2 0 3212.00 3479.60 354.93 o 21 2 0 1908.28 2079.78 404.55 o 22 2 0 29.91 284.15 268.74 o 23 2 0 1594.97 2115.33 378.67 o 24 2 0 661.28 889.69 538.62 o 25 2 0 970.85 1619.35 298.87 o 26 2 0 972.59 1249.47 290.25 o 27 2 0 167.07 553.79 705.96 o 28 2 0 1534.37 2091.55 525.78 o 29 2 0 344.99 1075.42 294.53 o 30 2 0 776.79 829.65 426.34 o 31 2 0 2864.14 2526.51 212.70 o 32 2 0 2793.10 2624.57 217.29 o 33 2 0 169.65 94.75 196.63 o 34 2 0 1589.03 1644.81 278.81 o 35 2 0 102.81 321.09 153.34 o 36 2 0 5601.60 4972.67 224.05 o 37 2 0 794.07 863.97 194.48 o 38 2 0 1667.28 1317.02 230.61 o 39 2 0 32.18 99.86 141.56 o 40 2 0 95.61 20.33 188.75 o 41 2 0 248.87 216.62 155.46 o 42 2 0 7.85 51.96 137.13 o 1 3 0 26.88 84.35 262.39 o 2 3 0 290.07 512.61 257.14 o 3 3 0 572.22 1054.14 264.06 o 4 3 0 883.62 996.87 402.02 o 5 3 0 1015.49 829.19 262.96 o 6 3 0 47.28 -51.20 265.34 o 7 3 0 12.28 -193.49 273.42 o 8 3 0 11213.51 10065.95 350.09 o 9 3 0 4913.22 4373.37 311.89 o 10 3 0 994.81 856.90 270.92 o 11 3 0 134.80 367.69 522.66 o 12 3 0 1954.62 2083.07 270.48 o 13 3 0 16133.53 15226.29 375.75 o 14 3 0 7524.67 6693.34 358.31 o 15 3 0 8412.73 7480.96 370.14 o 16 3 0 4504.31 4802.89 333.84 o 17 3 0 606.54 225.43 310.96 o 18 3 0 6880.31 6880.50 374.11 o 19 3 0 2843.02 2982.15 315.67 o 20 3 0 1.20 204.28 288.86 o 21 3 0 286.35 145.08 313.80 o 22 3 0 1529.89 1218.01 321.02 o 23 3 0 292.72 693.90 426.92 o 24 3 0 7327.61 7679.41 405.17 o 25 3 0 9920.20 10494.26 571.89 o 26 3 0 287.54 -232.51 333.17 o 27 3 0 2450.57 2632.27 192.84 o 28 3 0 0.20 100.43 129.71 o 29 3 0 59.30 93.48 187.60 o 30 3 0 44.85 -56.37 138.89 o 31 3 0 1338.06 1065.68 204.42 o 32 3 0 2.19 76.10 173.39 o 33 3 0 261.79 292.26 186.66 o 34 3 0 394.21 256.90 216.89 o 35 3 0 1.33 23.86 163.71 o 36 3 0 1086.16 633.07 252.41 o 37 3 0 340.13 119.32 180.04 o 38 3 0 14.62 -17.70 182.12 o 39 3 0 6.49 -61.70 151.65 o 0 4 0 4299.16 3386.21 521.11 o 1 4 0 1580.67 1239.83 310.02 o 2 4 0 1177.27 1127.00 289.75 o 3 4 0 1782.24 1787.48 303.98 o 4 4 0 286.88 -228.90 323.86 o 5 4 0 11334.73 10438.86 378.40 o 6 4 0 1084.86 1351.87 288.21 o 7 4 0 4022.94 3553.36 342.31 o 8 4 0 6843.53 5646.92 402.93 o 9 4 0 1023.16 692.56 313.85 o 10 4 0 2471.56 2222.10 732.82 o 11 4 0 9130.95 7873.48 414.02 o 12 4 0 395.87 129.12 372.25 o 13 4 0 391.12 91.01 515.07 o 14 4 0 0.07 136.87 309.70 o 15 4 0 5.59 40.42 289.36 o 16 4 0 39.54 374.79 542.90 o 17 4 0 111.44 0.00 317.03 o 18 4 0 227.01 84.81 313.19 o 19 4 0 79.04 39.47 158.12 o 20 4 0 371.26 257.82 179.18 o 21 4 0 256.33 481.76 210.71 o 22 4 0 343.35 367.98 192.18 o 23 4 0 12.51 -27.68 165.68 o 24 4 0 346.15 307.03 182.32 o 25 4 0 7.49 -104.17 206.91 o 26 4 0 393.36 378.23 159.73 o 27 4 0 224.62 117.78 218.26 o 28 4 0 188.89 209.36 193.19 o 29 4 0 4.27 50.53 159.13 o 30 4 0 605.30 414.95 201.39 o 31 4 0 340.08 283.62 165.27 o 32 4 0 1039.46 898.90 216.09 o 33 4 0 858.12 1269.39 167.56 o 34 4 0 5.99 -0.60 245.80 o 1 5 0 139.25 44.19 170.75 o 2 5 0 210.79 285.50 158.39 o 3 5 0 0.10 69.34 178.03 o 4 5 0 85.04 90.65 166.86 o 5 5 0 894.11 1148.03 162.32 o 6 5 0 907.99 1470.08 216.20 o 7 5 0 605.16 421.61 108.36 o 8 5 0 52.87 3.46 140.82 o 9 5 0 0.00 -90.52 188.94 o 10 5 0 737.56 852.78 175.41 o 11 5 0 587.34 1242.15 205.28 o 12 5 0 2874.46 3955.24 215.54 o 13 5 0 4.47 66.99 156.43 o 14 5 0 32.52 212.92 277.75 o 15 5 0 21.89 121.72 169.97 o 16 5 0 3.52 77.95 147.62 o 17 5 0 1268.47 1667.64 184.62 o 18 5 0 0.58 42.64 151.53 o 19 5 0 63.32 6.88 255.06 o 20 5 0 446.11 483.89 200.24 o 21 5 0 567.64 559.08 228.62 o 22 5 0 167.13 163.86 228.30 o 23 5 0 368.49 553.23 168.99 o 24 5 0 108.96 306.15 216.40 o 25 5 0 418.39 499.58 167.06 o 26 5 0 403.53 538.93 238.82 o 0 6 0 5.05 39.10 259.27 o 1 6 0 273.38 666.62 243.11 o 2 6 0 27.36 137.31 107.93 o 3 6 0 136.46 231.62 105.27 o 4 6 0 72.03 77.73 157.52 o 5 6 0 7.25 63.16 182.56 o 6 6 0 401.57 405.37 106.98 o 7 6 0 138.24 156.64 232.66 o 8 6 0 316.47 240.99 186.17 o 9 6 0 197.22 264.00 201.00 o 10 6 0 590.19 1063.59 211.92 o 11 6 0 173.30 271.89 204.20 o 12 6 0 42.13 36.32 169.76 o 13 6 0 43.25 120.87 150.17 o -43 0 1 453.39 64.84 403.96 o -41 0 1 485.05 395.90 225.70 o -39 0 1 641.61 649.12 369.76 o -37 0 1 744.80 606.47 154.80 o -35 0 1 1432.88 1839.31 545.21 o -33 0 1 5685.99 5898.87 403.38 o -31 0 1 592.48 737.37 592.91 o -29 0 1 29254.83 30824.34 588.75 o -27 0 1 18756.41 20183.21 456.06 o -25 0 1 16581.69 17844.03 443.02 o -23 0 1 252.21 371.74 283.27 o -21 0 1 17593.22 18326.76 401.35 o -19 0 1 8085.57 9288.74 338.57 o -17 0 1 46753.71 48602.72 732.43 o -15 0 1 659.73 524.53 282.54 o -13 0 1 862.17 1068.17 273.66 o -11 0 1 34903.81 35496.71 385.67 o -9 0 1 164.05 -62.07 280.69 o -7 0 1 424.37 449.00 240.65 o -5 0 1 12416.28 12602.81 260.72 o -3 0 1 4256.33 3967.17 218.13 o -1 0 1 44.40 17.09 181.15 o 1 0 1 64.67 -55.89 201.43 o 3 0 1 3274.80 3321.99 243.55 o 5 0 1 2737.29 2737.73 260.75 o 7 0 1 7126.19 7699.19 302.88 o 9 0 1 269.90 665.14 290.32 o 11 0 1 172000.97 172144.33 2654.95 o 13 0 1 185344.63 188406.56 2238.54 o 15 0 1 1562.19 1900.54 292.93 o 17 0 1 53.24 -26.67 281.24 o 19 0 1 1.97 -298.76 298.76 o 21 0 1 322.78 88.79 333.72 o 23 0 1 9289.43 11094.98 390.62 o 25 0 1 21891.66 24178.31 634.16 o 27 0 1 11719.74 13104.36 438.76 o 29 0 1 83.65 212.49 300.50 o 31 0 1 485.86 935.29 300.37 o 33 0 1 193.72 286.95 255.18 o 35 0 1 1894.39 2263.66 269.07 o 37 0 1 150.78 104.72 181.67 o 39 0 1 743.26 246.21 402.91 o 41 0 1 31.02 21.32 214.34 o 43 0 1 226.92 234.98 236.57 o -44 1 1 116.63 178.74 129.24 o -43 1 1 304.86 261.32 174.15 o -42 1 1 1545.67 820.26 224.07 o -41 1 1 698.14 484.12 194.39 o -40 1 1 1057.64 691.36 232.46 o -39 1 1 59.12 98.10 157.90 o -38 1 1 575.20 469.75 269.20 o -37 1 1 0.96 113.57 191.48 o -36 1 1 270.88 319.46 141.44 o -35 1 1 6.01 -28.24 123.21 o -34 1 1 2638.16 2908.90 255.36 o -33 1 1 472.64 941.29 301.59 o -32 1 1 1363.58 2099.02 256.06 o -31 1 1 2374.68 3055.10 346.30 o -30 1 1 3886.68 4551.05 285.52 o -29 1 1 1144.51 1376.37 239.37 o -28 1 1 1130.23 1235.05 236.93 o -27 1 1 543.63 804.77 213.41 o -26 1 1 489.46 614.36 202.03 o -25 1 1 108.92 389.50 266.26 o -24 1 1 217.01 -194.61 215.93 o -23 1 1 279.30 361.91 213.17 o -22 1 1 9795.32 10495.02 259.48 o -21 1 1 2510.45 3129.67 218.17 o -20 1 1 583.94 574.84 202.33 o -19 1 1 7.67 -56.04 191.39 o -18 1 1 704.45 533.80 191.33 o -17 1 1 4876.65 5053.38 246.49 o -16 1 1 3746.55 3272.52 270.92 o -15 1 1 702.34 1115.88 185.68 o -14 1 1 3855.09 3916.61 203.08 o -13 1 1 186.07 307.75 230.14 o -12 1 1 2029.87 2406.30 198.37 o -11 1 1 8275.79 8633.20 218.92 o -10 1 1 114862.67 114075.44 439.42 o -9 1 1 100725.87 100138.48 920.28 o -8 1 1 11288.36 11385.22 227.69 o -7 1 1 115377.72 113286.02 1108.79 o -6 1 1 88187.68 86434.20 393.43 o -5 1 1 61669.73 61162.00 1225.80 o -4 1 1 4184.07 4414.11 301.65 o -3 1 1 12215.00 12215.79 201.61 o -2 1 1 5486.16 5676.37 192.36 o -1 1 1 16652.89 17301.21 276.30 o 0 1 1 5683.40 5494.76 201.26 o 1 1 1 2736.14 2896.22 213.90 o 2 1 1 57783.09 56769.43 294.40 o 3 1 1 23859.42 22925.06 225.14 o 4 1 1 6847.61 6510.75 209.62 o 5 1 1 1098.89 1516.95 193.50 o 6 1 1 36543.07 35650.36 764.73 o 7 1 1 3056.24 3581.09 194.23 o 8 1 1 850.64 850.56 191.91 o 9 1 1 3470.67 3227.93 202.12 o 10 1 1 1391.66 1210.24 198.42 o 11 1 1 2372.91 2428.02 304.89 o 12 1 1 11318.63 11275.11 339.34 o 13 1 1 434.23 573.81 198.36 o 14 1 1 1613.65 2279.99 203.71 o 15 1 1 4337.06 4667.22 311.20 o 16 1 1 390.89 454.24 241.32 o 17 1 1 681.19 762.53 189.39 o 18 1 1 1414.15 1729.50 269.12 o 19 1 1 2530.89 2790.30 203.83 o 20 1 1 2341.54 2813.07 208.52 o 21 1 1 1152.27 1085.42 201.39 o 22 1 1 12769.41 13218.47 468.70 o 23 1 1 1293.16 2042.33 211.88 o 24 1 1 226.28 515.45 217.67 o 25 1 1 995.71 951.59 231.79 o 26 1 1 1177.45 1099.31 234.02 o 27 1 1 4182.57 4786.76 355.80 o 28 1 1 1605.74 1412.04 212.09 o 29 1 1 5189.47 6085.17 278.90 o 30 1 1 1825.15 1847.89 230.36 o 31 1 1 10488.55 11248.46 415.62 o 32 1 1 600.99 595.88 235.45 o 33 1 1 6741.51 6804.36 494.99 o 34 1 1 8691.61 8310.76 599.24 o 35 1 1 64.97 78.84 171.19 o 36 1 1 785.13 1003.21 285.63 o 37 1 1 386.25 282.66 135.75 o 38 1 1 663.28 588.67 246.86 o 39 1 1 56.16 46.85 205.07 o 40 1 1 115.97 99.36 245.86 o 41 1 1 502.71 436.42 183.00 o 42 1 1 7.13 41.77 143.11 o 43 1 1 28.76 22.20 173.59 o -42 2 1 2.52 -47.36 130.84 o -41 2 1 0.53 -50.79 220.39 o -40 2 1 59.79 6.48 206.02 o -39 2 1 112.82 62.96 210.88 o -38 2 1 81.37 128.81 232.29 o -37 2 1 159.51 219.49 143.91 o -36 2 1 439.09 328.87 187.43 o -35 2 1 1658.89 1352.46 210.73 o -34 2 1 27.52 49.85 114.67 o -33 2 1 2504.73 2369.44 254.65 o -32 2 1 1627.93 1755.48 243.36 o -31 2 1 3947.28 3952.28 406.60 o -30 2 1 5744.37 6162.16 846.65 o -29 2 1 208.26 263.83 336.93 o -28 2 1 160.49 -354.98 354.98 o -27 2 1 2754.76 3506.73 345.43 o -26 2 1 271.38 144.42 310.72 o -25 2 1 10148.52 10081.96 1377.48 o -24 2 1 6211.21 5970.37 682.81 o -23 2 1 18225.05 18212.68 437.13 o -22 2 1 60.37 21.18 268.44 o -21 2 1 1246.82 1601.17 256.86 o -20 2 1 3763.23 3519.79 294.92 o -19 2 1 4845.62 4317.80 353.37 o -18 2 1 3896.28 3728.20 281.40 o -17 2 1 5747.10 5584.73 302.79 o -16 2 1 4609.84 4790.20 308.68 o -15 2 1 2321.53 2662.56 250.32 o -14 2 1 1407.89 1597.93 257.16 o -13 2 1 4658.62 5019.99 272.49 o -12 2 1 2985.68 2713.98 271.10 o -11 2 1 784.51 234.24 342.86 o -10 2 1 0.35 -47.56 269.29 o -9 2 1 2226.32 1840.52 288.57 o -8 2 1 18.54 10.98 262.26 o -7 2 1 550.54 471.09 493.28 o -6 2 1 3043.20 2773.20 314.65 o -5 2 1 2924.38 2444.22 292.48 o -4 2 1 2349.26 2584.96 339.36 o -3 2 1 1884.94 1430.25 268.79 o -2 2 1 18804.58 17971.15 325.09 o -1 2 1 5447.02 5230.53 279.44 o 0 2 1 33.80 -248.35 248.35 o 1 2 1 3020.67 2107.02 278.26 o 2 2 1 4206.46 4134.41 255.66 o 3 2 1 5810.43 5253.24 256.65 o 4 2 1 159.94 111.58 440.16 o 5 2 1 72.95 -21.99 333.13 o 6 2 1 10133.47 9298.55 296.48 o 7 2 1 13971.26 13118.46 330.78 o 8 2 1 2162.52 2075.97 358.04 o 9 2 1 63305.26 60377.91 679.89 o 10 2 1 10439.08 9129.10 315.43 o 11 2 1 8781.21 9078.32 426.15 o 12 2 1 405.35 628.26 268.27 o 13 2 1 547.10 567.50 281.37 o 14 2 1 19706.97 19690.31 1275.52 o 15 2 1 42604.15 42824.68 2578.67 o 16 2 1 1146.47 1821.76 369.91 o 17 2 1 7222.64 7677.44 821.94 o 18 2 1 6673.04 6992.14 688.84 o 19 2 1 3695.41 3052.03 323.01 o 20 2 1 506.59 517.81 282.99 o 21 2 1 9025.74 8908.11 717.64 o 22 2 1 93.15 -123.81 338.39 o 23 2 1 19.71 149.84 282.07 o 24 2 1 73.77 -209.94 333.55 o 25 2 1 2995.32 3282.83 363.68 o 26 2 1 8862.39 8962.41 1172.20 o 27 2 1 3089.15 3532.89 383.85 o 28 2 1 88.24 -87.42 329.49 o 29 2 1 19.72 -248.92 306.84 o 30 2 1 429.07 371.35 166.54 o 31 2 1 11.47 27.72 100.40 o 32 2 1 123.03 411.92 172.31 o 33 2 1 30.00 143.31 185.28 o 34 2 1 126.01 117.36 153.66 o 35 2 1 2.57 -70.47 114.00 o 36 2 1 270.48 30.37 209.48 o 37 2 1 1879.34 1308.24 256.55 o 38 2 1 152.87 70.02 269.53 o 39 2 1 150.42 168.41 173.87 o 40 2 1 20.79 -54.41 230.41 o 41 2 1 524.99 289.77 179.46 o -39 3 1 197.38 44.30 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