#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/31/2103147.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_2103147_Fobs loop_ _publ_author_name 'Pink, Maren' 'Britton, Doyle' _publ_section_title ; 5-Chloro- and 5-bromobenzfurazan 1-oxide revisited ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 116 _journal_page_last 124 _journal_volume 58 _journal_year 2002 _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 115.676 _cell_angle_gamma 90.000 _cell_length_a 14.5294 _cell_length_b 7.4121 _cell_length_c 14.5587 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.6434 _[local]_cod_data_source_file bk0096Br173Ksup5.hkl _[local]_cod_data_source_block Br173K #BEGIN Tags that were not found in dictionaries: _shelx_title ' br173 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 519.87 _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 70.36 70.31 3.63 o 2 0 0 4304.32 4779.78 82.68 o 3 0 0 106.78 129.98 3.67 o 4 0 0 50218.18 48449.29 744.35 o 5 0 0 188.85 185.31 7.26 o 6 0 0 23373.34 23843.85 265.99 o 7 0 0 33.51 31.77 4.39 o 8 0 0 3733.48 3648.97 54.58 o 9 0 0 734.59 758.21 14.89 o 10 0 0 5605.69 5603.12 59.96 o 11 0 0 586.06 561.07 17.40 o 12 0 0 949.90 887.41 21.11 o 13 0 0 537.15 584.41 19.90 o 14 0 0 884.18 826.37 45.98 o 15 0 0 199.88 219.40 21.21 o 16 0 0 4.12 -0.66 16.63 o 17 0 0 356.42 358.23 36.39 o 18 0 0 31.29 39.33 28.43 o 19 0 0 113.96 98.48 57.57 o 20 0 0 24.32 -21.11 58.63 o 1 1 0 792.59 805.30 15.19 o 2 1 0 17.60 27.30 1.66 o 3 1 0 113.04 118.25 3.97 o 4 1 0 15263.08 15665.46 132.47 o 5 1 0 732.69 750.75 7.63 o 6 1 0 4856.32 4975.66 43.05 o 7 1 0 82.04 92.02 4.05 o 8 1 0 2975.43 2893.23 25.17 o 9 1 0 342.95 359.44 8.21 o 10 1 0 8045.03 8226.67 63.40 o 11 1 0 303.35 314.54 10.50 o 12 1 0 6506.51 6292.89 74.13 o 13 1 0 301.42 317.98 12.53 o 14 1 0 522.32 530.05 16.93 o 15 1 0 4.81 6.02 12.50 o 16 1 0 1300.59 1290.65 31.00 o 17 1 0 1.31 -0.63 15.37 o 18 1 0 538.02 515.56 36.74 o 19 1 0 1.85 -7.34 26.56 o 20 1 0 250.85 262.68 34.84 o 0 2 0 26047.13 26171.37 889.35 o 1 2 0 1950.17 1894.29 30.06 o 2 2 0 27683.25 29016.53 269.16 o 3 2 0 5245.35 5039.45 114.28 o 4 2 0 6819.74 6929.00 64.21 o 5 2 0 4676.55 4991.25 38.54 o 6 2 0 14407.85 14884.74 119.43 o 7 2 0 183.00 154.75 4.99 o 8 2 0 9615.00 9840.76 55.25 o 9 2 0 2663.46 2689.72 22.93 o 10 2 0 1178.14 1195.21 18.97 o 11 2 0 406.17 386.35 10.93 o 12 2 0 1453.00 1432.36 18.21 o 13 2 0 78.46 89.90 9.55 o 14 2 0 35.19 44.79 12.94 o 15 2 0 444.56 455.64 22.61 o 16 2 0 69.80 61.33 16.54 o 17 2 0 338.77 338.09 25.86 o 18 2 0 0.23 -5.55 19.83 o 19 2 0 70.14 40.49 26.87 o 1 3 0 670.18 689.79 7.91 o 2 3 0 917.15 998.30 18.10 o 3 3 0 1614.98 1649.06 29.27 o 4 3 0 48.16 55.87 4.34 o 5 3 0 763.94 881.04 9.71 o 6 3 0 459.56 452.55 7.66 o 7 3 0 1386.62 1383.15 17.03 o 8 3 0 168.61 166.65 6.50 o 9 3 0 305.02 305.27 8.93 o 10 3 0 295.45 306.05 10.52 o 11 3 0 211.78 202.62 9.42 o 12 3 0 1121.08 1152.11 27.40 o 13 3 0 436.56 478.51 17.62 o 14 3 0 183.00 226.27 17.99 o 15 3 0 359.47 380.55 21.82 o 16 3 0 288.68 342.19 22.41 o 17 3 0 85.31 76.29 21.73 o 18 3 0 80.70 89.59 23.13 o 19 3 0 41.09 35.69 26.37 o 0 4 0 856.08 896.87 41.92 o 1 4 0 10393.42 10593.55 76.24 o 2 4 0 509.29 508.63 9.09 o 3 4 0 8992.46 8823.18 57.72 o 4 4 0 802.27 838.15 10.16 o 5 4 0 6046.87 6106.29 26.20 o 6 4 0 491.70 500.72 9.06 o 7 4 0 2322.48 2256.28 22.91 o 8 4 0 869.92 873.33 13.17 o 9 4 0 4837.33 4876.05 29.14 o 10 4 0 414.60 435.51 13.00 o 11 4 0 1855.83 1929.51 22.78 o 12 4 0 82.73 84.44 10.06 o 13 4 0 161.72 190.46 15.64 o 14 4 0 209.06 229.47 18.67 o 15 4 0 297.52 363.86 22.58 o 16 4 0 36.92 44.32 20.44 o 17 4 0 11.01 14.87 21.01 o 18 4 0 34.15 36.00 23.99 o 19 4 0 36.64 93.42 38.84 o 1 5 0 227.05 244.12 9.01 o 2 5 0 35.89 40.80 5.72 o 3 5 0 159.09 163.67 7.55 o 4 5 0 333.33 348.72 11.72 o 5 5 0 18.11 20.03 6.64 o 6 5 0 49.28 47.39 6.79 o 7 5 0 2642.43 2490.85 31.28 o 8 5 0 409.61 423.90 13.54 o 9 5 0 989.27 991.59 19.66 o 10 5 0 188.48 214.22 12.37 o 11 5 0 3289.21 3314.92 71.80 o 12 5 0 128.32 127.80 16.21 o 13 5 0 895.54 1000.61 33.99 o 14 5 0 126.74 153.82 21.93 o 15 5 0 368.23 438.39 28.72 o 16 5 0 10.11 16.98 24.95 o 17 5 0 230.28 235.69 32.58 o 18 5 0 2.18 23.78 29.23 o 0 6 0 13.86 24.22 10.06 o 1 6 0 9675.91 9891.15 87.24 o 2 6 0 1176.26 1068.05 19.15 o 3 6 0 4017.84 3886.20 60.85 o 4 6 0 17.12 15.58 7.79 o 5 6 0 5023.00 4940.70 105.67 o 6 6 0 2.00 0.16 8.91 o 7 6 0 1156.41 1231.18 25.94 o 8 6 0 55.93 62.66 10.84 o 9 6 0 2615.58 2583.45 49.70 o 10 6 0 68.92 48.28 15.09 o 11 6 0 143.38 137.23 21.82 o 12 6 0 94.19 78.97 25.36 o 13 6 0 273.21 328.52 30.30 o 14 6 0 110.21 125.66 26.61 o 15 6 0 8.49 -21.46 29.95 o 16 6 0 51.36 70.57 37.23 o 17 6 0 3.60 -21.86 35.92 o 1 7 0 84.62 92.48 11.66 o 2 7 0 83.30 76.02 10.13 o 3 7 0 623.11 577.69 17.63 o 4 7 0 20.83 19.94 9.17 o 5 7 0 451.94 417.85 18.11 o 6 7 0 380.54 334.75 16.65 o 7 7 0 482.98 445.69 21.74 o 8 7 0 198.71 168.56 22.09 o 9 7 0 314.65 324.74 26.05 o 10 7 0 378.07 330.01 26.85 o 11 7 0 429.29 456.09 31.85 o 12 7 0 108.06 119.65 25.09 o 13 7 0 295.34 296.44 33.68 o 14 7 0 24.88 11.06 25.94 o 15 7 0 56.43 67.95 38.55 o 16 7 0 2.14 -30.84 58.88 o 0 8 0 61.42 60.41 17.42 o 1 8 0 833.19 781.77 22.42 o 2 8 0 3.03 6.73 10.76 o 3 8 0 638.63 632.87 26.84 o 4 8 0 122.95 169.09 25.27 o 5 8 0 389.10 368.23 27.46 o 6 8 0 4.74 -2.68 18.25 o 7 8 0 387.70 383.99 29.52 o 8 8 0 4.75 -10.73 20.35 o 9 8 0 164.37 172.22 25.79 o 10 8 0 88.77 123.06 26.81 o 11 8 0 43.10 19.24 23.47 o 12 8 0 39.73 36.72 26.16 o 13 8 0 3.54 2.03 32.39 o 14 8 0 43.97 31.50 37.48 o 1 9 0 0.32 15.43 24.64 o 2 9 0 17.56 21.68 25.98 o 3 9 0 1.20 -18.79 24.88 o 4 9 0 94.25 80.03 27.87 o 5 9 0 3.75 -0.98 24.81 o 6 9 0 21.61 39.99 26.58 o 7 9 0 0.10 -25.44 25.44 o 8 9 0 2.28 18.04 28.64 o 9 9 0 0.07 -10.32 23.18 o 10 9 0 19.60 2.59 25.49 o 11 9 0 5.92 9.33 25.64 o 12 9 0 27.64 52.92 28.98 o 0 10 0 474.41 542.05 60.82 o 1 10 0 3.47 23.14 28.22 o 2 10 0 65.91 110.02 29.58 o 3 10 0 17.77 15.76 28.89 o 4 10 0 140.38 214.35 33.74 o 5 10 0 0.07 -4.46 27.75 o 6 10 0 22.89 26.35 27.66 o 7 10 0 3.69 18.71 31.40 o 8 10 0 18.66 17.99 31.75 o 9 10 0 10.73 3.59 30.23 o 10 10 0 86.35 96.17 51.13 o 1 11 0 9.07 23.18 30.12 o 2 11 0 1.71 -4.91 29.08 o 3 11 0 1.88 -22.38 29.13 o 4 11 0 4.52 3.36 26.92 o 5 11 0 6.02 -12.08 30.33 o 6 11 0 1.71 5.94 41.81 o -20 1 1 73.43 57.77 31.03 o -19 1 1 64.63 52.73 28.64 o -18 1 1 114.96 135.02 28.59 o -17 1 1 74.43 57.52 17.87 o -16 1 1 167.06 177.81 14.93 o -15 1 1 16.23 17.66 11.36 o -14 1 1 34.70 40.50 8.53 o -13 1 1 523.96 516.04 14.38 o -12 1 1 114.60 110.78 8.28 o -11 1 1 342.26 348.80 11.37 o -10 1 1 204.34 223.99 7.72 o -9 1 1 2.25 3.14 3.45 o -8 1 1 14.58 12.62 3.14 o -7 1 1 118.96 149.05 3.86 o -6 1 1 210.71 226.58 4.18 o -5 1 1 95.33 106.60 3.31 o -4 1 1 28.17 33.21 2.07 o -3 1 1 409.15 430.14 9.63 o -2 1 1 5496.20 5842.01 79.57 o -1 1 1 3983.35 3934.21 194.35 o 0 1 1 363.49 383.08 3.92 o 1 1 1 1010.20 949.33 9.22 o 2 1 1 6475.05 6630.15 94.18 o 3 1 1 8638.81 8573.93 126.58 o 4 1 1 4920.21 5034.15 32.20 o 5 1 1 940.57 959.59 9.10 o 6 1 1 1792.19 1769.92 12.46 o 7 1 1 5794.45 6224.72 53.27 o 8 1 1 2024.93 2038.37 21.54 o 9 1 1 5.45 5.56 4.04 o 10 1 1 819.99 802.37 12.11 o 11 1 1 363.36 370.92 11.56 o 12 1 1 1075.09 1052.79 16.47 o 13 1 1 57.66 72.93 8.70 o 14 1 1 3.35 9.85 10.62 o 15 1 1 32.68 32.74 13.87 o 16 1 1 69.05 59.10 16.87 o 17 1 1 0.56 0.95 15.53 o 18 1 1 1.15 -8.31 16.61 o 19 1 1 1.23 -17.90 28.66 o -20 2 1 22.25 13.81 28.48 o -19 2 1 8.52 -8.22 29.21 o -18 2 1 100.66 95.24 25.22 o -17 2 1 60.14 39.21 21.39 o -16 2 1 117.34 94.68 18.35 o -15 2 1 482.53 479.15 22.65 o -14 2 1 870.43 910.20 18.48 o -13 2 1 139.98 135.81 9.10 o -12 2 1 1022.21 970.60 15.65 o -11 2 1 34.64 32.53 5.88 o -10 2 1 3121.29 3200.80 53.36 o -9 2 1 3525.72 3605.87 45.04 o -8 2 1 9737.79 9841.42 63.47 o -7 2 1 118.39 110.13 3.96 o -6 2 1 9994.63 10641.87 67.82 o -5 2 1 6366.61 6302.45 34.73 o -4 2 1 7407.84 7891.97 84.43 o -3 2 1 5203.11 5426.22 68.38 o -2 2 1 8920.29 10441.82 103.21 o -1 2 1 3092.14 3185.87 87.75 o 0 2 1 6322.46 6668.03 51.61 o 1 2 1 1229.60 1207.46 19.24 o 2 2 1 3894.81 4001.81 39.85 o 3 2 1 1023.81 1033.32 8.55 o 4 2 1 251.00 313.55 6.26 o 5 2 1 176.19 227.54 5.66 o 6 2 1 419.72 450.64 8.53 o 7 2 1 144.24 162.52 5.75 o 8 2 1 117.96 111.84 5.30 o 9 2 1 3.44 2.76 4.76 o 10 2 1 381.44 375.03 10.52 o 11 2 1 594.47 536.11 13.66 o 12 2 1 12.28 14.13 7.73 o 13 2 1 379.96 374.18 14.89 o 14 2 1 1659.54 1687.20 32.24 o 15 2 1 538.59 513.65 23.99 o 16 2 1 209.69 258.04 20.22 o 17 2 1 29.83 43.27 17.64 o 18 2 1 215.10 218.84 26.14 o 19 2 1 29.04 13.17 27.61 o -20 3 1 78.04 75.19 43.95 o -19 3 1 65.39 44.93 27.18 o -18 3 1 269.05 390.93 35.06 o -17 3 1 150.62 116.14 21.53 o -16 3 1 822.85 802.40 45.47 o -15 3 1 267.97 264.67 18.65 o -14 3 1 353.23 391.80 17.40 o -13 3 1 260.70 279.58 12.53 o -12 3 1 2463.39 2477.95 49.33 o -11 3 1 143.99 137.68 7.72 o -10 3 1 122.96 123.17 6.77 o -9 3 1 42.82 38.78 5.10 o -8 3 1 70.22 84.72 5.36 o -7 3 1 25.55 28.02 3.91 o -6 3 1 411.41 410.36 7.43 o -5 3 1 836.78 870.92 9.80 o -4 3 1 7645.45 8736.54 70.46 o -3 3 1 756.28 842.27 23.28 o -2 3 1 2650.00 2658.21 30.74 o -1 3 1 768.13 706.67 12.40 o 0 3 1 5327.25 5157.54 90.73 o 1 3 1 3305.06 3404.26 25.19 o 2 3 1 16557.43 18034.37 51.14 o 3 3 1 4306.54 4405.45 50.51 o 4 3 1 16103.25 17215.80 81.28 o 5 3 1 1457.55 1380.34 12.07 o 6 3 1 5977.86 5826.54 36.19 o 7 3 1 2304.61 2349.93 19.32 o 8 3 1 3342.20 3259.19 39.65 o 9 3 1 509.95 525.71 11.96 o 10 3 1 3431.28 3400.34 38.38 o 11 3 1 330.73 336.90 12.18 o 12 3 1 1125.21 1188.83 19.63 o 13 3 1 124.01 115.17 12.46 o 14 3 1 489.80 480.24 23.39 o 15 3 1 5.21 -3.24 14.92 o 16 3 1 439.40 473.91 26.19 o 17 3 1 18.16 16.45 18.79 o 18 3 1 33.88 26.69 22.45 o 19 3 1 4.24 12.68 28.25 o -19 4 1 4.33 23.75 35.18 o -18 4 1 75.46 82.17 27.33 o -17 4 1 4.60 18.11 21.74 o -16 4 1 290.81 300.47 26.96 o -15 4 1 0.10 -2.08 17.58 o -14 4 1 737.79 813.50 27.49 o -13 4 1 8.30 -1.40 10.38 o -12 4 1 501.54 550.68 15.26 o -11 4 1 137.59 149.84 8.98 o -10 4 1 2856.08 2841.58 22.51 o -9 4 1 590.18 610.00 12.41 o -8 4 1 6694.82 6958.00 56.26 o -7 4 1 525.64 539.16 10.28 o -6 4 1 9223.27 9152.12 62.63 o -5 4 1 770.37 805.21 10.68 o -4 4 1 7142.68 7520.38 75.35 o -3 4 1 516.56 515.94 7.47 o -2 4 1 4924.85 4910.19 51.44 o -1 4 1 347.34 350.64 11.47 o 0 4 1 9579.79 10347.15 107.37 o 1 4 1 458.88 453.92 7.56 o 2 4 1 521.01 630.20 10.23 o 3 4 1 14.06 21.73 3.97 o 4 4 1 2655.70 2822.30 28.11 o 5 4 1 9.68 11.87 4.13 o 6 4 1 53.93 56.19 5.13 o 7 4 1 88.06 81.84 6.25 o 8 4 1 166.09 161.62 7.88 o 9 4 1 300.93 317.11 11.37 o 10 4 1 80.94 101.49 8.60 o 11 4 1 17.63 16.61 7.90 o 12 4 1 1015.05 1025.52 33.38 o 13 4 1 146.54 123.74 15.43 o 14 4 1 662.04 676.11 27.90 o 15 4 1 93.74 84.95 17.91 o 16 4 1 450.87 531.34 29.54 o 17 4 1 74.83 82.24 23.53 o 18 4 1 82.32 91.82 26.30 o -18 5 1 206.97 221.58 39.99 o -17 5 1 0.19 0.39 25.95 o -16 5 1 18.48 14.61 20.17 o -15 5 1 38.11 50.23 19.85 o -14 5 1 368.51 409.96 23.30 o -13 5 1 4.68 7.83 13.88 o -12 5 1 4.25 1.14 10.52 o -11 5 1 96.87 92.82 10.00 o -10 5 1 320.26 311.38 12.53 o -9 5 1 1.21 4.88 7.42 o -8 5 1 26.19 23.55 7.42 o -7 5 1 67.86 65.32 7.85 o -6 5 1 155.75 197.14 9.36 o -5 5 1 103.68 96.77 7.05 o -4 5 1 49.67 41.17 5.93 o -3 5 1 0.46 -1.05 5.03 o -2 5 1 2442.35 2606.47 54.50 o -1 5 1 7.83 11.33 5.05 o 0 5 1 149.62 137.59 7.04 o 1 5 1 73.73 77.79 6.33 o 2 5 1 5442.28 5333.49 56.77 o 3 5 1 2.25 5.23 5.87 o 4 5 1 4678.80 4399.10 52.16 o 5 5 1 80.92 85.46 7.34 o 6 5 1 1184.84 1137.07 15.56 o 7 5 1 260.96 259.18 10.90 o 8 5 1 2617.80 2510.32 30.41 o 9 5 1 39.63 45.28 9.29 o 10 5 1 1436.22 1470.55 30.20 o 11 5 1 79.70 91.25 15.82 o 12 5 1 359.54 419.53 22.65 o 13 5 1 58.82 58.52 18.09 o 14 5 1 179.38 219.28 24.28 o 15 5 1 19.33 13.67 20.22 o 16 5 1 9.19 5.48 21.93 o 17 5 1 17.59 24.12 27.73 o -17 6 1 73.18 66.99 36.05 o -16 6 1 127.59 149.09 39.10 o -15 6 1 92.85 101.51 33.42 o -14 6 1 49.73 57.61 30.86 o -13 6 1 194.97 247.92 27.58 o -12 6 1 419.55 398.25 27.52 o -11 6 1 234.94 244.34 31.77 o -10 6 1 260.03 253.70 16.75 o -9 6 1 1292.92 1240.86 24.83 o -8 6 1 540.08 524.86 21.46 o -7 6 1 40.30 44.85 11.04 o -6 6 1 312.64 295.86 14.72 o -5 6 1 1713.12 1613.21 24.95 o -4 6 1 52.26 41.53 8.55 o -3 6 1 258.00 254.34 11.78 o -2 6 1 1492.56 1449.43 19.61 o -1 6 1 156.98 191.29 9.79 o 0 6 1 425.13 401.36 14.07 o 1 6 1 1697.77 1650.41 22.66 o 2 6 1 2371.65 2246.79 25.81 o 3 6 1 82.90 89.06 9.46 o 4 6 1 5.89 3.94 7.95 o 5 6 1 21.64 27.42 8.43 o 6 6 1 3.78 5.42 9.89 o 7 6 1 17.42 15.75 8.96 o 8 6 1 92.68 87.12 10.89 o 9 6 1 59.29 56.17 10.94 o 10 6 1 187.39 144.35 17.98 o 11 6 1 19.17 31.34 16.27 o 12 6 1 25.25 19.70 18.81 o 13 6 1 0.16 -7.51 18.89 o 14 6 1 49.27 73.61 22.24 o 15 6 1 4.72 12.57 22.94 o 16 6 1 5.59 22.44 28.25 o -16 7 1 2.95 -15.68 34.59 o -15 7 1 79.49 109.82 38.94 o -14 7 1 9.28 20.02 34.19 o -13 7 1 2.95 6.59 26.46 o -12 7 1 0.63 -0.10 20.44 o -11 7 1 18.78 16.93 19.70 o -10 7 1 3.31 11.76 19.28 o -9 7 1 0.08 -10.76 17.55 o -8 7 1 26.97 11.95 15.07 o -7 7 1 239.45 235.04 16.51 o -6 7 1 1.11 7.73 10.64 o -5 7 1 346.61 384.10 17.52 o -4 7 1 90.98 78.43 10.98 o -3 7 1 53.75 52.33 10.65 o -2 7 1 91.16 102.73 11.55 o -1 7 1 563.09 573.92 18.89 o 0 7 1 564.63 493.43 17.63 o 1 7 1 1395.34 1407.57 22.86 o 2 7 1 45.23 65.89 9.72 o 3 7 1 1605.83 1615.95 24.44 o 4 7 1 56.71 39.96 10.04 o 5 7 1 1759.86 1727.98 44.61 o 6 7 1 54.11 22.46 10.69 o 7 7 1 1702.08 1682.92 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