#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200812.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_2200812_Fobs loop_ _publ_author_name 'Eriksson, Johan' 'Eriksson, Lars' 'Hu, Jiwei' _publ_section_title ; 2,4-Dibromophenyl 2,6-dibromophenyl ether ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o347 _journal_page_last o349 _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 90.606 _cell_angle_gamma 90.000 _cell_length_a 8.0274 _cell_length_b 8.3885 _cell_length_c 20.5622 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file ac6000Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W14i (IPDS) test in P21/n (14)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.31 _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 0 286.39 451.61 86.79 o 4 0 0 12750.20 12833.39 1051.51 o 6 0 0 663.23 633.28 86.17 o 8 0 0 369.27 433.49 92.21 o 1 1 0 144.61 201.78 69.89 o 2 1 0 57268.28 51592.50 451.02 o 3 1 0 1708.41 1714.92 79.25 o 4 1 0 8950.26 9255.60 214.18 o 5 1 0 1263.85 1247.58 79.07 o 6 1 0 397.35 313.81 77.22 o 7 1 0 254.62 235.31 70.67 o 8 1 0 205.90 199.16 81.00 o 9 1 0 544.86 543.02 108.97 o 0 2 0 1522.16 1663.12 65.77 o 1 2 0 16.36 33.88 58.36 o 2 2 0 8889.71 8961.88 258.70 o 3 2 0 6069.35 6160.20 120.26 o 4 2 0 12124.29 12245.65 97.34 o 5 2 0 1431.66 1421.38 79.54 o 6 2 0 2193.71 2162.39 73.58 o 7 2 0 88.07 63.06 83.78 o 8 2 0 346.18 376.71 97.86 o 9 2 0 383.98 345.26 105.10 o 1 3 0 15810.11 16219.04 98.59 o 2 3 0 1876.90 1925.77 96.75 o 3 3 0 1137.49 1184.04 64.38 o 4 3 0 651.67 727.19 69.62 o 5 3 0 485.80 446.02 81.01 o 6 3 0 1491.09 1558.83 68.63 o 7 3 0 1917.44 1831.30 97.78 o 8 3 0 0.56 -14.26 88.87 o 9 3 0 96.98 86.39 96.02 o 0 4 0 34.00 -7.13 62.75 o 1 4 0 3841.43 3743.48 305.20 o 2 4 0 534.81 548.16 57.83 o 3 4 0 636.92 649.40 66.13 o 4 4 0 15.18 17.96 69.52 o 5 4 0 681.60 687.54 79.30 o 6 4 0 793.79 861.79 80.27 o 7 4 0 496.40 498.86 87.45 o 8 4 0 0.01 11.23 92.48 o 9 4 0 265.17 186.44 97.22 o 1 5 0 251.45 257.72 51.97 o 2 5 0 1354.10 1311.78 169.58 o 3 5 0 422.55 403.81 72.55 o 4 5 0 5909.16 5747.73 213.42 o 5 5 0 51.58 20.92 65.27 o 6 5 0 663.98 635.72 83.95 o 7 5 0 100.47 98.06 90.75 o 8 5 0 18.58 -8.46 92.06 o 0 6 0 15433.29 16369.49 1458.12 o 1 6 0 9.09 49.37 68.04 o 2 6 0 2412.22 2420.45 168.36 o 3 6 0 36.21 9.67 68.82 o 4 6 0 1025.63 969.28 144.21 o 5 6 0 271.98 254.07 82.15 o 6 6 0 343.66 373.35 79.05 o 7 6 0 114.32 209.11 89.55 o 1 7 0 633.32 725.62 116.64 o 2 7 0 9209.33 9440.85 926.65 o 3 7 0 371.23 361.52 61.31 o 4 7 0 403.95 436.05 68.45 o 5 7 0 883.79 900.88 74.66 o 6 7 0 22.88 27.63 90.51 o 7 7 0 228.50 143.92 77.02 o 0 8 0 3975.27 4289.78 616.36 o 1 8 0 734.85 778.03 86.05 o 2 8 0 183.73 217.71 72.05 o 3 8 0 909.73 891.51 105.09 o 4 8 0 1417.03 1297.56 164.32 o 5 8 0 21.01 -16.54 93.93 o 6 8 0 273.22 297.27 83.36 o 1 9 0 808.94 714.01 130.62 o 2 9 0 1228.18 1230.02 80.25 o 3 9 0 232.18 250.17 75.60 o 4 9 0 122.88 126.90 84.95 o 0 10 0 367.23 368.40 95.93 o 1 10 0 156.77 130.69 79.84 o 2 10 0 16.43 112.88 114.38 o -9 0 1 677.28 602.72 117.35 o -7 0 1 90.92 72.31 90.01 o -5 0 1 16131.40 16728.71 430.68 o -3 0 1 4871.22 5316.71 313.96 o 3 0 1 27809.28 30317.21 2166.57 o 5 0 1 3651.93 3498.32 90.02 o 7 0 1 2083.66 2082.70 88.84 o 9 0 1 20.85 52.02 97.22 o -9 1 1 0.37 4.58 115.42 o -8 1 1 403.33 393.93 89.85 o -7 1 1 127.48 140.18 80.90 o -6 1 1 7129.58 7239.82 529.69 o -5 1 1 342.57 341.77 64.65 o -4 1 1 3728.40 3906.35 80.32 o -3 1 1 21232.15 24075.25 959.25 o -2 1 1 241.53 269.17 68.90 o -1 1 1 1092.05 1100.16 67.29 o 1 1 1 11351.36 11468.17 1712.81 o 2 1 1 18531.00 18686.27 953.65 o 3 1 1 4695.67 4734.17 89.74 o 4 1 1 3866.60 3684.23 81.60 o 5 1 1 4032.46 4259.77 84.47 o 6 1 1 1005.00 1053.42 86.79 o 7 1 1 253.89 308.29 79.25 o 8 1 1 283.33 220.28 90.64 o 9 1 1 81.33 83.52 105.36 o -9 2 1 62.47 93.23 104.73 o -8 2 1 1497.32 1455.78 82.92 o -7 2 1 1912.38 1791.56 86.70 o -6 2 1 2701.54 2668.03 85.74 o -5 2 1 50.36 47.56 79.80 o -4 2 1 2663.93 2690.22 74.42 o -3 2 1 722.75 791.58 68.97 o -2 2 1 17471.89 18173.57 106.68 o -1 2 1 14674.72 16123.58 258.48 o 0 2 1 29679.98 29453.09 317.69 o 1 2 1 33827.53 32683.86 329.95 o 2 2 1 11144.81 11288.69 323.53 o 3 2 1 3484.44 3403.84 74.52 o 4 2 1 1047.77 1213.24 72.75 o 5 2 1 287.97 267.56 82.82 o 6 2 1 1441.59 1390.93 126.84 o 7 2 1 173.75 188.60 86.90 o 8 2 1 767.11 819.85 91.99 o 9 2 1 649.13 593.83 103.33 o -9 3 1 160.04 186.92 79.27 o -8 3 1 2.14 22.59 91.14 o -7 3 1 42.75 94.04 86.67 o -6 3 1 1181.47 1136.08 76.39 o -5 3 1 1271.39 1296.09 77.07 o -4 3 1 29353.38 30027.71 635.91 o -3 3 1 70.63 77.28 62.94 o -2 3 1 819.22 979.97 76.19 o -1 3 1 372.93 383.94 60.28 o 0 3 1 35619.70 37835.86 2155.08 o 1 3 1 1144.35 1173.96 121.89 o 2 3 1 1109.18 1028.67 58.03 o 3 3 1 733.92 769.12 59.77 o 4 3 1 2.65 12.21 63.28 o 5 3 1 321.07 309.63 79.22 o 6 3 1 2.12 11.88 75.64 o 7 3 1 1066.29 1086.51 84.49 o 8 3 1 431.11 374.09 82.11 o 9 3 1 35.48 27.85 99.48 o -9 4 1 41.90 53.30 91.78 o -8 4 1 561.95 514.24 96.14 o -7 4 1 140.16 178.86 81.02 o -6 4 1 2472.01 2225.13 129.58 o -5 4 1 792.13 722.33 73.23 o -4 4 1 124.76 158.16 68.66 o -3 4 1 109.15 119.48 57.65 o -2 4 1 55019.91 56492.04 152.47 o -1 4 1 158.88 220.50 64.12 o 0 4 1 2395.47 2689.78 195.57 o 1 4 1 13389.35 13471.09 825.85 o 2 4 1 13073.24 13913.72 361.27 o 3 4 1 354.60 379.01 57.29 o 4 4 1 96.01 97.90 72.16 o 5 4 1 517.41 433.65 73.94 o 6 4 1 260.77 270.16 80.79 o 7 4 1 166.51 214.51 84.29 o 8 4 1 0.80 9.59 93.30 o 9 4 1 57.37 -14.14 90.27 o -8 5 1 419.61 374.24 94.36 o -7 5 1 297.28 213.88 81.78 o -6 5 1 1524.74 1495.21 91.98 o -5 5 1 11.60 43.25 69.25 o -4 5 1 6381.45 6271.94 83.58 o -3 5 1 9.60 20.98 68.93 o -2 5 1 293.71 301.93 62.34 o -1 5 1 7356.71 7352.85 754.98 o 0 5 1 12068.27 12335.32 1119.53 o 1 5 1 574.15 545.01 67.71 o 2 5 1 1888.43 1915.12 170.79 o 3 5 1 5864.96 6018.06 113.19 o 4 5 1 5871.19 5927.94 185.59 o 5 5 1 629.14 707.15 75.92 o 6 5 1 4.02 15.16 76.99 o 7 5 1 281.00 311.90 89.03 o 8 5 1 418.89 400.85 97.79 o -7 6 1 157.92 173.13 91.24 o -6 6 1 1155.70 1140.43 81.59 o -5 6 1 300.76 417.43 71.10 o -4 6 1 1261.11 1269.46 102.35 o -3 6 1 162.62 119.74 65.22 o -2 6 1 1506.48 1534.65 129.66 o -1 6 1 369.74 382.56 65.44 o 0 6 1 510.09 578.23 66.70 o 1 6 1 4256.05 4282.09 328.08 o 2 6 1 4899.64 5034.86 452.26 o 3 6 1 1156.64 1338.12 100.42 o 4 6 1 34.06 -0.87 70.68 o 5 6 1 251.19 278.16 83.62 o 6 6 1 1504.68 1489.28 79.59 o 7 6 1 333.33 320.03 95.05 o -7 7 1 59.20 92.69 81.78 o -6 7 1 120.42 138.18 83.07 o -5 7 1 23.34 1.28 72.84 o -4 7 1 8.75 -35.25 77.16 o -3 7 1 723.61 712.32 84.66 o -2 7 1 3.86 -0.74 61.47 o -1 7 1 218.16 242.21 83.79 o 0 7 1 1307.07 1389.84 132.66 o 1 7 1 60.01 86.08 56.28 o 2 7 1 27.60 32.63 76.33 o 3 7 1 768.71 763.34 163.50 o 4 7 1 524.96 512.79 78.22 o 5 7 1 937.65 887.44 79.46 o 6 7 1 11.70 17.20 89.40 o 7 7 1 24.11 -4.74 87.31 o -6 8 1 0.06 62.28 91.47 o -5 8 1 214.87 231.93 86.44 o -4 8 1 468.97 535.15 75.96 o -3 8 1 85.09 80.11 70.64 o -2 8 1 4.39 -39.85 75.29 o -1 8 1 484.76 478.20 69.50 o 0 8 1 243.79 230.81 72.23 o 1 8 1 216.57 263.30 71.34 o 2 8 1 3.20 82.16 82.33 o 3 8 1 44.26 54.21 67.89 o 4 8 1 42.92 47.33 72.54 o 5 8 1 55.97 69.47 83.25 o 6 8 1 16.62 -1.30 94.54 o -4 9 1 362.23 338.02 87.30 o -3 9 1 79.24 27.21 85.51 o -2 9 1 151.39 152.69 81.76 o -1 9 1 123.31 139.45 78.21 o 0 9 1 453.70 457.96 111.67 o 1 9 1 70.65 147.98 86.80 o 2 9 1 6.98 37.30 73.84 o 3 9 1 25.48 11.61 87.58 o 4 9 1 136.45 126.50 73.22 o -2 10 1 440.39 321.07 78.45 o -1 10 1 68.59 128.96 73.68 o 0 10 1 31.72 84.96 79.76 o 1 10 1 76.70 42.44 80.08 o 2 10 1 373.83 301.25 188.25 o -8 0 2 2180.34 2092.90 99.10 o -6 0 2 1783.94 1951.60 100.55 o -4 0 2 26994.97 28421.38 144.47 o -2 0 2 21961.24 24917.29 167.46 o 0 0 2 72.42 26.96 64.04 o 2 0 2 26828.44 25539.44 272.49 o 4 0 2 3662.85 3560.48 88.71 o 6 0 2 93.02 71.53 81.36 o 8 0 2 6820.22 6403.98 282.97 o -9 1 2 13.88 63.22 91.41 o -8 1 2 176.81 121.98 97.29 o -7 1 2 272.01 342.25 78.15 o -6 1 2 7220.98 7223.98 108.70 o -5 1 2 14.44 29.88 75.70 o -4 1 2 293.75 322.83 69.48 o -3 1 2 15786.03 16435.44 335.29 o -2 1 2 13698.94 15322.93 405.54 o -1 1 2 1093.08 1258.48 70.00 o 1 1 2 707.85 794.31 69.98 o 2 1 2 12376.80 12519.77 732.63 o 3 1 2 3706.82 3902.03 119.38 o 4 1 2 9313.12 9369.13 132.35 o 5 1 2 2884.81 2960.99 86.41 o 6 1 2 9872.78 9975.06 114.07 o 7 1 2 627.45 652.13 85.24 o 8 1 2 219.36 193.67 93.23 o 9 1 2 98.09 76.11 107.34 o -9 2 2 660.02 675.32 120.34 o -8 2 2 521.46 466.99 90.52 o -7 2 2 729.05 804.28 87.57 o -6 2 2 1248.35 1162.23 71.97 o -5 2 2 412.68 357.40 71.29 o -4 2 2 18.24 38.76 53.22 o -3 2 2 7597.97 7893.21 87.98 o -2 2 2 4010.94 3997.85 249.27 o -1 2 2 18551.84 19492.67 113.03 o 0 2 2 27224.32 31045.19 3377.94 o 1 2 2 349.48 396.17 54.28 o 2 2 2 608.67 561.10 63.84 o 3 2 2 3567.94 3745.15 77.04 o 4 2 2 26898.37 27724.08 1791.40 o 5 2 2 1210.15 1266.84 85.94 o 6 2 2 3175.47 3240.06 86.35 o 7 2 2 617.22 713.54 85.94 o 8 2 2 627.49 553.37 95.60 o 9 2 2 78.42 56.77 96.61 o -9 3 2 433.82 418.03 92.01 o -8 3 2 26.62 11.19 90.42 o -7 3 2 6.20 24.83 89.42 o -6 3 2 24.59 45.17 75.46 o -5 3 2 12597.61 13007.79 105.57 o -4 3 2 11.80 2.21 59.45 o -3 3 2 2968.35 3117.38 74.80 o -2 3 2 70.89 58.22 56.66 o -1 3 2 41.49 54.03 65.06 o 0 3 2 3886.98 4174.43 196.33 o 1 3 2 12811.92 13434.41 320.77 o 2 3 2 6402.39 6623.06 78.99 o 3 3 2 6350.78 6257.75 81.23 o 4 3 2 18.68 46.72 60.95 o 5 3 2 12.70 35.97 73.35 o 6 3 2 559.23 454.74 76.13 o 7 3 2 629.52 609.29 89.52 o 8 3 2 153.80 153.98 90.78 o 9 3 2 20.34 45.43 99.34 o -9 4 2 0.34 -6.38 161.41 o -8 4 2 3.60 34.01 97.12 o -7 4 2 4393.55 4361.47 90.94 o -6 4 2 271.44 265.40 67.97 o -5 4 2 9.10 26.20 66.86 o -4 4 2 1021.47 1049.95 68.87 o -3 4 2 7378.69 7762.96 724.98 o -2 4 2 932.65 861.36 64.47 o -1 4 2 5583.28 6009.86 361.84 o 0 4 2 1145.78 1129.57 54.65 o 1 4 2 7606.02 7667.00 284.07 o 2 4 2 140.32 176.79 59.67 o 3 4 2 1319.85 1432.91 73.81 o 4 4 2 1203.30 1265.96 77.17 o 5 4 2 97.73 138.77 70.62 o 6 4 2 363.78 367.76 74.29 o 7 4 2 3.61 11.27 82.17 o 8 4 2 54.63 46.96 89.07 o 9 4 2 282.23 300.91 165.31 o -8 5 2 469.59 479.04 90.75 o -7 5 2 59.34 39.89 77.48 o -6 5 2 250.05 262.69 76.35 o -5 5 2 1599.31 1654.35 73.93 o -4 5 2 259.38 326.99 71.29 o -3 5 2 1885.83 1860.91 139.01 o -2 5 2 180.66 209.72 56.18 o -1 5 2 2699.14 2704.90 355.34 o 0 5 2 39.00 71.54 56.43 o 1 5 2 75.85 87.72 66.03 o 2 5 2 2379.07 2389.29 239.55 o 3 5 2 478.44 469.67 70.82 o 4 5 2 3559.53 3601.81 207.46 o 5 5 2 354.30 363.73 69.61 o 6 5 2 665.15 634.61 87.37 o 7 5 2 7.36 28.86 87.81 o 8 5 2 2.07 13.72 96.88 o -7 6 2 1.47 31.78 84.37 o -6 6 2 45.87 50.10 76.72 o -5 6 2 345.87 364.96 68.50 o -4 6 2 231.49 239.22 63.23 o -3 6 2 1163.06 1183.07 90.79 o -2 6 2 335.89 434.16 68.87 o -1 6 2 251.39 245.15 64.86 o 0 6 2 1037.40 1078.27 141.47 o 1 6 2 3818.44 3714.60 239.24 o 2 6 2 903.80 892.55 69.66 o 3 6 2 61.85 61.64 63.11 o 4 6 2 1465.38 1397.90 154.66 o 5 6 2 309.68 249.59 71.95 o 6 6 2 14.43 18.12 73.62 o 7 6 2 295.63 270.41 96.47 o -7 7 2 19.22 12.84 88.86 o -6 7 2 546.48 504.19 83.84 o -5 7 2 50.76 114.66 79.43 o -4 7 2 81.81 95.43 80.50 o -3 7 2 1252.53 1267.86 162.40 o -2 7 2 1980.18 1986.81 168.31 o -1 7 2 693.02 672.21 75.90 o 0 7 2 2693.93 2718.95 367.43 o 1 7 2 939.65 924.98 162.06 o 2 7 2 253.92 255.53 63.67 o 3 7 2 40.40 33.19 63.18 o 4 7 2 59.00 33.03 74.60 o 5 7 2 271.56 212.44 71.60 o 6 7 2 1582.53 1594.43 95.03 o 7 7 2 0.09 8.68 89.27 o -6 8 2 124.05 80.40 77.95 o -5 8 2 307.45 295.93 80.40 o -4 8 2 837.09 727.08 105.11 o -3 8 2 0.80 -10.35 78.60 o -2 8 2 567.51 547.90 76.99 o -1 8 2 2299.16 2481.76 215.20 o 0 8 2 1814.10 1869.01 142.71 o 1 8 2 527.82 436.69 67.47 o 2 8 2 546.87 541.17 69.15 o 3 8 2 724.75 689.29 91.02 o 4 8 2 1633.01 1624.50 120.40 o 5 8 2 175.37 213.83 79.63 o 6 8 2 15.22 19.46 96.53 o -4 9 2 157.01 139.80 74.83 o -3 9 2 1191.07 1040.79 84.50 o -2 9 2 618.08 549.59 78.96 o -1 9 2 3.22 34.07 65.93 o 0 9 2 26.05 82.70 77.58 o 1 9 2 1835.40 1660.38 159.32 o 2 9 2 2209.03 2339.95 101.98 o 3 9 2 206.79 226.89 93.52 o 4 9 2 0.43 -56.03 86.07 o -2 10 2 20.05 5.48 195.65 o -1 10 2 648.25 579.21 75.35 o 0 10 2 500.85 393.24 74.70 o 1 10 2 153.05 110.06 76.45 o 2 10 2 5.99 -22.26 122.06 o -9 0 3 3956.89 3777.72 127.97 o -7 0 3 2.50 -4.18 79.21 o -5 0 3 4179.32 4362.36 89.77 o -3 0 3 244.53 241.19 77.29 o -1 0 3 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