#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229830.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_2229830_Fobs loop_ _publ_author_name 'Duong, Michelle M.' 'Tanski, Joseph M.' _publ_section_title ; 4-Bromo-N-(4-bromophenyl)aniline ; _journal_coeditor_code SI2339 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o755 _journal_volume 67 _journal_year 2011 _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 96.967 _cell_angle_gamma 90.000 _cell_length_a 5.9993 _cell_length_b 13.0317 _cell_length_c 14.2281 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.6974 _[local]_cod_data_source_file si2339Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MD1187Br in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.98 _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 3605.76 4067.15 102.72 o 2 0 0 10098.25 11452.28 259.72 o 3 0 0 122.70 145.12 11.83 o 4 0 0 2726.84 2704.87 59.20 o 5 0 0 9480.70 9541.14 184.22 o 6 0 0 1116.53 1137.92 70.35 o 7 0 0 2167.81 2134.47 86.36 o 8 0 0 508.14 477.55 39.65 o 1 1 0 5722.44 6521.69 103.38 o 2 1 0 405.90 444.85 11.93 o 3 1 0 28.87 31.91 5.75 o 4 1 0 4.92 1.16 7.63 o 5 1 0 1480.23 1434.99 29.46 o 6 1 0 2837.65 2752.93 47.48 o 7 1 0 116.20 158.33 18.04 o 8 1 0 199.44 164.39 21.02 o 0 2 0 994.17 970.74 17.07 o 1 2 0 7.80 13.91 2.36 o 2 2 0 3791.61 4075.29 50.58 o 3 2 0 7059.84 7913.30 110.18 o 4 2 0 179.38 165.51 13.71 o 5 2 0 2497.33 2529.75 42.71 o 6 2 0 23.63 34.93 16.92 o 7 2 0 183.26 180.56 18.20 o 8 2 0 238.57 238.64 22.19 o 1 3 0 21910.34 23978.44 261.85 o 2 3 0 93.25 91.23 4.77 o 3 3 0 2533.12 2970.12 39.73 o 4 3 0 990.09 995.01 19.51 o 5 3 0 2292.16 2346.67 43.39 o 6 3 0 2241.49 2318.16 42.80 o 7 3 0 563.78 571.97 30.12 o 8 3 0 691.29 679.03 35.53 o 0 4 0 8201.15 8421.89 132.36 o 1 4 0 3469.62 3689.58 51.83 o 2 4 0 95.65 117.25 7.33 o 3 4 0 4074.11 4120.17 53.31 o 4 4 0 2398.61 2560.73 41.37 o 5 4 0 0.32 -2.36 10.39 o 6 4 0 321.04 311.60 18.49 o 7 4 0 219.87 249.07 19.75 o 8 4 0 219.31 209.21 24.66 o 1 5 0 4551.26 5024.51 62.30 o 2 5 0 19916.92 21863.03 241.10 o 3 5 0 3099.70 3223.92 47.49 o 4 5 0 6327.35 6582.85 91.89 o 5 5 0 1246.97 1241.74 28.39 o 6 5 0 535.05 534.70 25.26 o 7 5 0 276.29 282.08 20.67 o 8 5 0 2.53 -14.28 23.73 o 0 6 0 1172.47 1192.22 30.78 o 1 6 0 261.42 353.48 11.29 o 2 6 0 445.95 508.09 21.23 o 3 6 0 374.67 389.34 13.12 o 4 6 0 6.52 6.08 8.52 o 5 6 0 335.26 339.13 17.85 o 6 6 0 13.62 5.56 13.86 o 7 6 0 321.60 344.66 27.70 o 8 6 0 96.01 64.45 39.42 o 1 7 0 104.75 100.48 8.51 o 2 7 0 6874.53 6895.97 80.08 o 3 7 0 2332.54 2394.62 33.23 o 4 7 0 5017.10 5135.75 74.73 o 5 7 0 363.80 381.26 21.73 o 6 7 0 50.20 52.30 23.55 o 7 7 0 393.17 439.05 46.00 o 0 8 0 42.88 60.79 12.65 o 1 8 0 5149.89 5168.33 66.29 o 2 8 0 1732.27 1830.60 29.62 o 3 8 0 13591.86 13985.41 169.45 o 4 8 0 4289.73 4507.28 67.30 o 5 8 0 1996.35 1937.65 42.32 o 6 8 0 105.60 78.87 21.57 o 7 8 0 71.24 95.05 24.48 o 1 9 0 2696.96 2690.16 39.21 o 2 9 0 4182.11 4168.63 57.07 o 3 9 0 1782.55 1804.56 31.59 o 4 9 0 2.35 3.59 12.08 o 5 9 0 277.44 307.95 20.50 o 6 9 0 393.10 390.47 28.87 o 7 9 0 9.10 18.22 28.26 o 0 10 0 8597.55 8344.26 160.25 o 1 10 0 1729.75 1697.47 32.75 o 2 10 0 3462.56 3472.30 49.76 o 3 10 0 1640.16 1720.39 34.39 o 4 10 0 83.48 60.09 20.32 o 5 10 0 1358.31 1405.06 37.97 o 6 10 0 392.10 384.53 29.06 o 7 10 0 604.45 580.24 43.29 o 1 11 0 239.92 233.96 17.14 o 2 11 0 4422.55 4438.07 79.52 o 3 11 0 1524.65 1539.17 31.20 o 4 11 0 1273.29 1263.47 32.45 o 5 11 0 547.15 549.41 33.99 o 6 11 0 85.64 95.44 28.61 o 0 12 0 2790.06 3008.48 71.60 o 1 12 0 555.25 592.46 30.21 o 2 12 0 1724.99 1739.06 44.18 o 3 12 0 135.24 149.49 17.24 o 4 12 0 922.77 961.16 52.56 o 5 12 0 345.37 342.35 34.62 o 6 12 0 645.93 674.14 46.54 o 1 13 0 6678.79 6622.74 95.90 o 2 13 0 221.81 204.76 18.31 o 3 13 0 117.98 176.53 18.82 o 4 13 0 476.30 479.75 50.86 o 5 13 0 404.51 381.64 46.78 o 0 14 0 3.53 15.77 22.69 o 1 14 0 41.02 33.08 16.67 o 2 14 0 3.94 0.15 16.68 o 3 14 0 8.45 31.01 18.39 o 4 14 0 33.76 47.08 29.77 o 5 14 0 12.52 57.86 41.48 o 1 15 0 4105.04 4144.48 68.28 o 2 15 0 109.46 118.63 19.85 o 3 15 0 70.24 85.58 22.54 o 4 15 0 394.66 454.01 61.46 o 0 16 0 2772.34 2893.96 78.26 o 1 16 0 352.22 364.54 23.90 o 2 16 0 729.15 754.20 30.30 o 3 16 0 199.03 194.55 28.78 o 4 16 0 281.01 330.36 38.15 o 1 17 0 60.39 59.50 21.27 o 2 17 0 751.41 721.12 42.33 o 3 17 0 202.20 214.60 31.12 o 0 18 0 1061.49 1014.58 53.51 o 1 18 0 337.04 347.29 29.13 o 2 18 0 691.54 697.05 50.48 o -8 1 1 4.81 -2.95 20.84 o -7 1 1 2248.91 2248.17 44.75 o -6 1 1 723.25 711.62 23.80 o -5 1 1 13.69 14.72 10.05 o -4 1 1 3531.26 3627.72 53.46 o -3 1 1 1878.37 1952.90 27.27 o -2 1 1 34344.61 37939.92 413.51 o -1 1 1 281.95 309.43 5.38 o 0 1 1 3978.70 3975.32 102.32 o 1 1 1 6113.95 6756.91 100.20 o 2 1 1 1968.20 2194.08 30.92 o 3 1 1 3111.73 3188.01 54.61 o 4 1 1 5796.39 6036.12 84.00 o 5 1 1 3658.00 3721.47 62.71 o 6 1 1 1997.89 1897.25 37.64 o 7 1 1 100.21 106.13 17.20 o 8 1 1 56.79 60.94 19.60 o -8 2 1 716.20 705.44 35.13 o -7 2 1 155.24 153.12 17.36 o -6 2 1 243.39 263.95 16.60 o -5 2 1 410.45 413.75 18.44 o -4 2 1 2997.21 3092.78 45.39 o -3 2 1 4808.16 4991.65 62.79 o -2 2 1 8802.60 9689.39 116.03 o -1 2 1 27085.40 28761.35 313.23 o 0 2 1 94.03 91.25 3.22 o 1 2 1 459.69 528.28 18.07 o 2 2 1 1522.82 1793.87 28.84 o 3 2 1 13677.53 15139.78 181.22 o 4 2 1 2564.12 2682.58 42.11 o 5 2 1 4080.89 4103.88 62.11 o 6 2 1 648.63 650.82 24.57 o 7 2 1 47.10 34.02 15.82 o 8 2 1 62.93 44.52 19.86 o -8 3 1 36.24 23.17 21.90 o -7 3 1 68.91 57.03 16.11 o -6 3 1 2018.53 1971.14 41.12 o -5 3 1 1129.64 1131.41 28.37 o -4 3 1 2805.03 2948.21 41.11 o -3 3 1 4987.94 5389.90 73.34 o -2 3 1 351.06 379.99 9.32 o -1 3 1 2344.00 2449.17 41.56 o 0 3 1 46.20 57.47 3.23 o 1 3 1 16012.51 17130.31 232.44 o 2 3 1 5396.42 6113.85 74.86 o 3 3 1 2458.93 2575.33 32.50 o 4 3 1 6.21 5.17 6.91 o 5 3 1 566.62 576.46 20.53 o 6 3 1 571.83 633.19 28.81 o 7 3 1 149.15 94.60 17.06 o 8 3 1 483.43 493.84 27.32 o -8 4 1 395.88 394.82 27.55 o -7 4 1 0.47 -16.52 17.96 o -6 4 1 1132.43 1155.91 34.40 o -5 4 1 479.46 527.83 20.11 o -4 4 1 2031.12 2133.68 32.42 o -3 4 1 4759.63 4880.95 61.93 o -2 4 1 1194.95 1345.09 19.12 o -1 4 1 10422.39 10782.01 119.60 o 0 4 1 5811.14 5904.74 66.61 o 1 4 1 1254.41 1335.65 18.76 o 2 4 1 10677.37 12083.36 134.68 o 3 4 1 715.65 806.16 16.84 o 4 4 1 3507.44 3644.29 54.70 o 5 4 1 1411.48 1320.46 28.99 o 6 4 1 492.18 486.63 22.99 o 7 4 1 1595.30 1597.62 37.99 o 8 4 1 37.36 25.93 21.58 o -8 5 1 0.62 9.33 24.16 o -7 5 1 360.96 332.20 23.70 o -6 5 1 443.29 469.86 23.97 o -5 5 1 610.77 660.22 26.83 o -4 5 1 21.18 16.34 8.00 o -3 5 1 2403.63 2517.43 35.50 o -2 5 1 6061.98 6659.85 76.38 o -1 5 1 451.56 470.80 10.92 o 0 5 1 3031.58 3143.55 37.43 o 1 5 1 3730.89 3971.66 58.45 o 2 5 1 1031.73 1127.86 26.18 o 3 5 1 38.05 44.94 6.46 o 4 5 1 2202.08 2229.24 37.73 o 5 5 1 1342.59 1320.33 29.54 o 6 5 1 69.45 73.07 14.77 o 7 5 1 46.55 43.60 17.08 o 8 5 1 37.06 43.34 29.19 o -8 6 1 0.61 8.45 29.72 o -7 6 1 378.07 367.89 28.08 o -6 6 1 668.93 699.70 26.00 o -5 6 1 4797.51 4855.51 72.49 o -4 6 1 8858.31 8999.05 112.46 o -3 6 1 1426.66 1515.70 23.45 o -2 6 1 767.00 828.54 15.09 o -1 6 1 2107.67 2381.85 32.97 o 0 6 1 29681.63 31341.75 366.13 o 1 6 1 1313.66 1396.76 22.31 o 2 6 1 20598.80 21895.01 242.01 o 3 6 1 3226.58 3411.32 46.86 o 4 6 1 260.00 295.94 14.27 o 5 6 1 545.64 513.60 21.94 o 6 6 1 386.63 390.28 21.22 o 7 6 1 1788.82 1829.59 45.70 o -7 7 1 130.68 95.49 23.64 o -6 7 1 1441.63 1415.70 43.08 o -5 7 1 915.87 971.88 29.09 o -4 7 1 2712.80 2735.85 44.70 o -3 7 1 1270.41 1307.44 22.08 o -2 7 1 69.77 83.31 7.12 o -1 7 1 1435.59 1445.64 23.47 o 0 7 1 391.23 421.13 11.95 o 1 7 1 12771.66 13350.05 159.82 o 2 7 1 1680.71 1856.80 26.53 o 3 7 1 3537.64 3601.33 46.08 o 4 7 1 7.10 -8.32 9.21 o 5 7 1 687.27 669.97 26.37 o 6 7 1 927.13 861.69 30.99 o 7 7 1 233.45 236.01 26.36 o -7 8 1 2.99 -0.06 23.35 o -6 8 1 372.48 373.91 26.36 o -5 8 1 409.90 405.61 23.72 o -4 8 1 345.36 291.73 15.85 o -3 8 1 1535.03 1557.47 37.10 o -2 8 1 6.97 8.09 7.50 o -1 8 1 1651.18 1644.05 26.75 o 0 8 1 970.41 1009.48 22.14 o 1 8 1 112.20 113.54 8.48 o 2 8 1 368.72 382.14 16.99 o 3 8 1 238.38 251.93 17.86 o 4 8 1 76.50 85.68 12.45 o 5 8 1 879.16 844.16 30.33 o 6 8 1 3.63 8.15 17.15 o 7 8 1 13.51 -6.33 26.99 o -7 9 1 430.31 428.51 32.07 o -6 9 1 779.11 798.63 36.55 o -5 9 1 2862.42 2765.82 65.78 o -4 9 1 1494.84 1515.88 32.19 o -3 9 1 927.40 899.53 28.07 o -2 9 1 640.90 609.94 18.49 o -1 9 1 2649.73 2646.92 38.79 o 0 9 1 179.46 169.55 11.73 o 1 9 1 15803.77 16042.85 192.48 o 2 9 1 25.78 25.87 9.09 o 3 9 1 5353.65 5524.69 73.23 o 4 9 1 139.38 157.87 14.55 o 5 9 1 186.38 190.61 18.77 o 6 9 1 1151.56 1099.81 40.65 o 7 9 1 317.77 316.36 35.16 o -7 10 1 532.51 532.82 44.54 o -6 10 1 12.36 -0.66 22.88 o -5 10 1 2607.68 2528.40 69.94 o -4 10 1 1304.13 1336.18 31.46 o -3 10 1 869.02 830.77 37.01 o -2 10 1 14.86 23.18 9.52 o -1 10 1 1294.92 1267.19 36.91 o 0 10 1 4833.36 4751.43 69.32 o 1 10 1 14.07 8.66 10.52 o 2 10 1 1213.56 1222.71 24.16 o 3 10 1 747.14 829.05 25.87 o 4 10 1 136.88 149.19 15.78 o 5 10 1 8.20 1.68 16.69 o 6 10 1 808.59 773.69 44.75 o 7 10 1 223.69 148.66 41.07 o -6 11 1 36.40 22.04 23.99 o -5 11 1 224.31 250.77 42.88 o -4 11 1 712.95 688.95 26.18 o -3 11 1 225.52 217.89 14.74 o -2 11 1 7096.75 7060.89 118.78 o -1 11 1 605.38 534.92 21.73 o 0 11 1 6312.70 6159.25 87.57 o 1 11 1 162.58 148.68 14.09 o 2 11 1 188.04 187.67 14.35 o 3 11 1 1243.49 1293.31 28.72 o 4 11 1 2890.92 2869.91 55.14 o 5 11 1 1244.30 1293.10 59.95 o 6 11 1 395.88 375.70 35.57 o -6 12 1 434.55 446.16 39.81 o -5 12 1 378.62 381.45 35.65 o -4 12 1 118.55 145.72 23.13 o -3 12 1 1061.07 1067.13 30.46 o -2 12 1 276.80 271.37 20.75 o -1 12 1 675.15 676.20 25.00 o 0 12 1 903.67 930.35 27.41 o 1 12 1 158.00 178.21 15.91 o 2 12 1 2290.77 2339.75 40.75 o 3 12 1 180.77 212.77 19.75 o 4 12 1 691.61 682.56 38.75 o 5 12 1 417.01 419.74 45.99 o 6 12 1 3.30 29.15 28.18 o -6 13 1 5.23 2.88 54.80 o -5 13 1 1.03 -3.98 29.97 o -4 13 1 6.63 25.30 33.51 o -3 13 1 568.64 622.69 27.58 o -2 13 1 2029.26 2067.75 42.74 o -1 13 1 0.02 -0.93 14.51 o 0 13 1 1682.65 1554.22 35.46 o 1 13 1 536.95 492.68 23.41 o 2 13 1 589.34 599.18 26.63 o 3 13 1 104.47 84.15 17.76 o 4 13 1 988.35 978.00 40.59 o 5 13 1 376.27 389.90 48.05 o -5 14 1 257.65 338.14 48.82 o -4 14 1 261.97 259.32 29.14 o -3 14 1 3369.01 3368.56 73.39 o -2 14 1 664.14 705.35 28.55 o -1 14 1 9068.37 8854.83 129.21 o 0 14 1 8.71 12.53 15.90 o 1 14 1 315.64 301.73 25.80 o 2 14 1 32.31 48.59 17.61 o 3 14 1 2578.03 2622.15 88.52 o 4 14 1 2080.00 2061.88 84.35 o 5 14 1 881.38 919.16 67.10 o -5 15 1 118.73 64.90 59.13 o -4 15 1 0.67 43.39 26.26 o -3 15 1 692.29 711.39 59.46 o -2 15 1 1671.87 1818.66 41.85 o -1 15 1 1.76 16.42 17.81 o 0 15 1 851.58 843.52 31.16 o 1 15 1 688.89 700.83 30.05 o 2 15 1 471.93 540.13 27.72 o 3 15 1 91.67 65.31 22.17 o 4 15 1 584.05 637.85 66.72 o -4 16 1 185.91 181.74 35.35 o -3 16 1 774.10 898.84 54.33 o -2 16 1 0.31 -21.62 21.62 o -1 16 1 449.91 468.49 32.43 o 0 16 1 621.21 643.47 30.81 o 1 16 1 88.04 87.41 20.64 o 2 16 1 963.74 970.09 41.77 o 3 16 1 4.35 7.83 25.88 o 4 16 1 242.39 277.29 38.50 o -3 17 1 565.41 663.89 40.91 o -2 17 1 1509.11 1579.66 47.18 o -1 17 1 155.38 199.68 23.16 o 0 17 1 865.72 901.69 35.45 o 1 17 1 3.35 18.13 22.65 o 2 17 1 302.77 328.03 28.33 o 3 17 1 418.14 491.42 38.51 o -2 18 1 75.20 83.49 30.07 o -1 18 1 100.52 38.48 32.69 o 0 18 1 383.28 366.25 29.64 o 1 18 1 0.78 40.72 24.75 o 2 18 1 798.23 906.32 54.11 o -8 0 2 293.90 318.08 46.87 o -7 0 2 96.35 112.50 28.21 o -6 0 2 167.56 173.87 21.52 o -5 0 2 3012.05 2971.74 67.86 o -4 0 2 11013.43 11470.09 215.92 o -3 0 2 3230.00 3230.06 54.39 o -2 0 2 30638.36 33098.89 514.52 o -1 0 2 6583.21 6896.47 115.74 o 0 0 2 727.58 590.51 13.62 o 1 0 2 4058.77 4465.11 88.83 o 2 0 2 22111.10 23779.57 469.81 o 3 0 2 8016.40 8118.73 153.75 o 4 0 2 4021.74 4118.80 85.17 o 5 0 2 1406.59 1468.59 42.52 o 6 0 2 263.69 265.55 28.94 o 7 0 2 537.55 507.69 36.51 o 8 0 2 66.03 40.73 47.85 o -8 1 2 262.05 303.44 25.74 o -7 1 2 60.47 50.49 16.29 o -6 1 2 136.37 116.87 14.24 o -5 1 2 10.82 1.34 9.78 o -4 1 2 3266.78 3291.21 44.34 o -3 1 2 3835.93 3696.99 43.61 o -2 1 2 538.04 590.82 9.66 o -1 1 2 7935.14 8396.37 92.51 o 0 1 2 41.00 44.35 3.09 o 1 1 2 21401.38 23196.62 352.13 o 2 1 2 158.23 157.31 6.88 o 3 1 2 3531.97 3574.24 51.35 o 4 1 2 4767.34 4946.02 76.88 o 5 1 2 327.96 349.84 16.03 o 6 1 2 5.95 17.98 12.89 o 7 1 2 429.88 448.44 21.93 o 8 1 2 399.32 393.39 26.77 o -8 2 2 180.59 216.37 24.68 o -7 2 2 222.95 225.93 18.76 o -6 2 2 1557.29 1582.29 33.78 o -5 2 2 507.41 508.20 20.08 o -4 2 2 1858.32 1861.11 28.48 o -3 2 2 2917.97 3164.06 41.55 o -2 2 2 451.66 479.62 11.37 o -1 2 2 10648.47 11201.67 131.91 o 0 2 2 42.36 38.65 2.60 o 1 2 2 12485.10 13131.08 144.21 o 2 2 2 3215.21 3456.97 40.70 o 3 2 2 2101.55 2293.26 32.20 o 4 2 2 1796.11 1807.86 31.68 o 5 2 2 633.35 600.21 22.21 o 6 2 2 443.91 392.38 20.54 o 7 2 2 276.07 273.83 19.60 o 8 2 2 72.03 72.58 21.07 o -8 3 2 404.88 367.73 27.31 o -7 3 2 7.31 -16.80 16.80 o -6 3 2 43.66 46.57 13.35 o -5 3 2 2175.22 2200.38 38.58 o -4 3 2 3418.48 3398.33 43.53 o -3 3 2 13848.99 14552.40 161.78 o -2 3 2 857.22 854.69 13.08 o -1 3 2 2452.23 2474.23 29.28 o 0 3 2 37.99 37.44 2.85 o 1 3 2 3817.69 3847.62 53.49 o 2 3 2 1720.45 1866.98 29.43 o 3 3 2 13852.39 14672.54 163.06 o 4 3 2 1489.98 1509.43 25.58 o 5 3 2 865.29 863.71 23.78 o 6 3 2 1.75 -4.54 12.80 o 7 3 2 20.64 15.32 15.97 o 8 3 2 528.46 520.86 28.42 o -8 4 2 511.14 495.75 32.19 o -7 4 2 403.18 368.98 29.40 o -6 4 2 763.80 773.14 25.49 o -5 4 2 1129.67 1124.85 29.78 o -4 4 2 1094.97 1118.93 20.70 o -3 4 2 152.15 175.89 7.88 o -2 4 2 885.30 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