#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214897.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_2214897_Fobs loop_ _publ_author_name 'B\"ohme, Uwe' 'Beyer, Christian' 'Rheinwald, Gerd' _publ_section_title ; Bis(p-bromophenyl)dimethylsilane ; _journal_coeditor_code WN2167 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3486 _journal_volume 63 _journal_year 2007 _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 91.208 _cell_angle_gamma 90.000 _cell_length_a 12.4981 _cell_length_b 14.7956 _cell_length_c 16.5144 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wn2167Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cb18_1_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.51 _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 0 223.06 280.10 4.56 o 4 0 0 15545.12 15541.93 152.26 o 6 0 0 92.85 39.67 6.57 o 8 0 0 9075.67 9104.00 92.33 o 10 0 0 413.62 536.72 18.13 o 12 0 0 218.56 262.30 20.28 o 14 0 0 462.10 438.45 33.01 o 1 1 0 8770.59 9269.58 83.22 o 2 1 0 9.25 12.74 2.50 o 3 1 0 12539.34 13487.55 91.67 o 4 1 0 14199.81 14408.41 96.25 o 5 1 0 369.20 429.41 6.24 o 6 1 0 351.60 355.89 7.00 o 7 1 0 3354.88 3195.11 25.79 o 8 1 0 2623.75 2557.77 23.27 o 9 1 0 151.47 192.30 7.70 o 10 1 0 251.58 260.55 10.42 o 11 1 0 412.01 414.80 16.96 o 12 1 0 7.73 37.25 13.01 o 13 1 0 194.43 142.46 14.54 o 14 1 0 21.00 9.58 17.13 o 0 2 0 7.68 0.00 1.95 o 1 2 0 22.89 51.08 1.78 o 2 2 0 776.20 851.28 6.34 o 3 2 0 0.15 7.72 2.85 o 4 2 0 9889.60 10635.10 76.78 o 5 2 0 268.85 244.41 5.38 o 6 2 0 191.24 198.82 4.86 o 7 2 0 22105.49 22051.94 151.74 o 8 2 0 353.13 317.98 8.26 o 9 2 0 907.79 864.80 14.77 o 10 2 0 969.47 1043.72 17.80 o 11 2 0 1301.21 1260.64 22.13 o 12 2 0 215.54 207.99 13.68 o 13 2 0 0.17 0.00 13.72 o 14 2 0 27.51 25.64 14.82 o 1 3 0 3148.48 3261.02 18.59 o 2 3 0 15.53 28.62 1.79 o 3 3 0 1508.91 1805.30 12.97 o 4 3 0 45325.93 44943.61 289.35 o 5 3 0 299.04 325.51 6.10 o 6 3 0 117.00 115.89 5.02 o 7 3 0 154.23 121.33 5.26 o 8 3 0 63.85 103.03 6.22 o 9 3 0 154.91 105.24 7.91 o 10 3 0 310.12 310.69 12.87 o 11 3 0 1356.46 1303.67 21.01 o 12 3 0 13.55 0.00 12.98 o 13 3 0 11.66 3.79 13.10 o 14 3 0 11.31 19.25 13.86 o 0 4 0 36194.85 35813.72 280.38 o 1 4 0 41715.39 41696.13 240.95 o 2 4 0 259.65 267.76 4.37 o 3 4 0 40968.13 39906.68 256.87 o 4 4 0 660.40 753.46 8.72 o 5 4 0 980.08 761.84 9.32 o 6 4 0 1318.59 1337.55 11.53 o 7 4 0 692.95 735.10 9.14 o 8 4 0 309.54 307.53 7.20 o 9 4 0 15.32 26.60 5.97 o 10 4 0 29.32 26.86 8.90 o 11 4 0 571.71 659.81 22.52 o 12 4 0 123.52 137.04 20.28 o 13 4 0 25.34 38.73 18.17 o 14 4 0 32.32 8.56 18.11 o 1 5 0 36.50 45.91 3.01 o 2 5 0 1828.63 1799.10 13.69 o 3 5 0 686.38 899.79 8.39 o 4 5 0 23900.35 23672.59 148.08 o 5 5 0 4728.03 4815.74 32.73 o 6 5 0 36.55 61.38 4.37 o 7 5 0 300.93 297.33 6.68 o 8 5 0 573.78 533.07 9.86 o 9 5 0 36.65 36.96 6.64 o 10 5 0 107.56 114.66 9.45 o 11 5 0 267.59 270.34 15.59 o 12 5 0 356.71 397.97 27.09 o 13 5 0 60.16 64.68 19.91 o 14 5 0 1.70 0.00 19.90 o 0 6 0 2577.36 2600.38 24.51 o 1 6 0 6087.72 6125.40 38.37 o 2 6 0 8322.35 8783.38 54.40 o 3 6 0 42.36 29.04 3.64 o 4 6 0 3857.04 4331.57 28.77 o 5 6 0 1487.76 1561.33 14.61 o 6 6 0 441.92 421.60 7.71 o 7 6 0 338.88 385.66 8.26 o 8 6 0 114.30 119.84 6.06 o 9 6 0 539.57 487.72 10.88 o 10 6 0 1279.50 1402.36 26.68 o 11 6 0 398.58 411.32 17.04 o 12 6 0 336.26 267.91 18.57 o 13 6 0 56.49 102.21 19.34 o 1 7 0 24040.97 24956.19 156.24 o 2 7 0 1269.71 1423.18 11.46 o 3 7 0 7327.51 7313.69 48.72 o 4 7 0 2946.21 2845.89 22.24 o 5 7 0 2777.55 2831.53 20.93 o 6 7 0 4408.62 4264.93 30.03 o 7 7 0 2682.58 2673.20 24.25 o 8 7 0 4074.56 3959.51 31.10 o 9 7 0 11.20 39.97 7.21 o 10 7 0 216.94 310.64 11.49 o 11 7 0 191.91 214.22 15.47 o 12 7 0 324.95 281.90 19.27 o 13 7 0 4.17 9.60 18.98 o 0 8 0 55822.46 55951.78 507.52 o 1 8 0 655.53 669.55 8.31 o 2 8 0 649.70 685.82 8.08 o 3 8 0 418.97 375.95 7.87 o 4 8 0 59.46 67.36 5.68 o 5 8 0 632.42 676.18 9.72 o 6 8 0 843.86 801.15 10.26 o 7 8 0 8.19 0.00 5.95 o 8 8 0 1316.28 1313.81 18.88 o 9 8 0 434.86 457.62 11.97 o 10 8 0 24.94 16.52 12.73 o 11 8 0 32.68 69.88 15.39 o 12 8 0 1.05 0.00 17.11 o 13 8 0 15.96 3.37 19.96 o 1 9 0 15062.35 14572.07 95.19 o 2 9 0 56.93 41.28 5.20 o 3 9 0 10.08 0.61 5.14 o 4 9 0 1039.90 988.18 12.89 o 5 9 0 1474.98 1534.95 14.90 o 6 9 0 1196.33 1231.37 14.98 o 7 9 0 294.63 276.58 13.57 o 8 9 0 1884.34 1854.76 22.28 o 9 9 0 649.42 641.97 15.40 o 10 9 0 34.50 49.35 13.63 o 11 9 0 426.14 432.97 18.46 o 12 9 0 346.68 285.75 18.79 o 0 10 0 6.00 0.00 7.48 o 1 10 0 905.92 831.41 10.32 o 2 10 0 509.63 572.17 9.70 o 3 10 0 0.82 0.00 6.00 o 4 10 0 1780.49 2001.11 18.34 o 5 10 0 1052.38 1004.40 14.38 o 6 10 0 1.48 3.13 8.64 o 7 10 0 27.92 38.17 9.38 o 8 10 0 169.81 173.28 10.50 o 9 10 0 785.98 652.30 18.53 o 10 10 0 55.18 59.28 14.34 o 11 10 0 43.77 61.43 16.38 o 12 10 0 200.83 214.08 19.45 o 1 11 0 2481.53 2460.30 20.41 o 2 11 0 731.36 630.39 10.70 o 3 11 0 633.43 765.91 12.21 o 4 11 0 2673.43 2676.94 26.02 o 5 11 0 416.81 412.57 14.03 o 6 11 0 1624.53 1622.99 20.84 o 7 11 0 18.26 19.89 9.73 o 8 11 0 8.16 0.00 10.26 o 9 11 0 7.67 38.19 12.85 o 10 11 0 340.41 373.93 17.15 o 11 11 0 71.47 80.59 18.33 o 0 12 0 981.94 903.94 17.22 o 1 12 0 861.55 827.54 13.30 o 2 12 0 2584.07 2556.08 23.51 o 3 12 0 3832.64 3744.22 32.56 o 4 12 0 33.53 43.31 9.54 o 5 12 0 1129.27 1059.23 17.80 o 6 12 0 30.56 15.90 10.28 o 7 12 0 226.40 232.01 11.86 o 8 12 0 121.09 162.70 11.83 o 9 12 0 2.79 0.00 13.67 o 10 12 0 84.67 107.21 18.49 o 1 13 0 3.13 0.00 8.20 o 2 13 0 130.63 105.41 9.92 o 3 13 0 2.66 8.33 10.07 o 4 13 0 2657.10 2733.83 29.33 o 5 13 0 70.54 76.19 11.20 o 6 13 0 877.17 876.86 18.96 o 7 13 0 148.53 160.62 12.32 o 8 13 0 3.90 0.60 12.01 o 9 13 0 2.01 0.00 14.78 o 10 13 0 102.88 89.36 19.85 o 0 14 0 41.63 29.43 17.40 o 1 14 0 7.70 0.00 10.96 o 2 14 0 605.40 608.38 18.62 o 3 14 0 27.52 9.72 11.37 o 4 14 0 23.96 46.98 11.67 o 5 14 0 58.38 94.05 12.99 o 6 14 0 426.02 438.62 15.27 o 7 14 0 542.58 597.49 17.45 o 8 14 0 34.26 3.77 13.14 o 9 14 0 1.03 8.53 17.53 o 1 15 0 1.70 0.00 17.00 o 2 15 0 3.01 30.59 14.88 o 3 15 0 1172.01 1178.82 28.12 o 4 15 0 32.95 49.58 14.60 o 5 15 0 54.57 35.80 13.85 o 6 15 0 45.81 52.49 14.55 o 7 15 0 208.81 219.48 17.59 o 0 16 0 5576.05 5495.53 114.83 o 1 16 0 654.63 649.02 27.89 o 2 16 0 7.59 0.00 21.35 o 3 16 0 2.00 0.00 17.78 o 4 16 0 91.51 119.89 18.90 o 5 16 0 170.70 241.62 18.43 o 6 16 0 253.49 271.91 20.47 o 1 17 0 493.41 495.88 27.15 o 2 17 0 15.19 3.76 20.34 o 3 17 0 19.26 25.62 20.95 o -13 0 1 157.21 141.71 19.79 o -11 0 1 888.02 788.64 28.39 o -9 0 1 192.48 142.60 12.32 o -7 0 1 473.73 581.28 12.44 o -5 0 1 10248.29 9529.51 94.34 o -3 0 1 2018.84 2392.30 24.60 o -1 0 1 1098.45 1326.88 21.09 o 1 0 1 76.64 59.22 12.68 o 3 0 1 129400.96 108747.45 2454.82 o 5 0 1 10966.06 10871.55 107.27 o 7 0 1 843.72 761.77 14.28 o 9 0 1 1220.33 1063.67 21.34 o 11 0 1 798.36 712.34 35.97 o 13 0 1 127.34 127.84 24.50 o -14 1 1 1.03 11.52 14.76 o -13 1 1 144.10 125.90 13.53 o -12 1 1 75.11 113.38 13.97 o -11 1 1 340.62 410.33 14.57 o -10 1 1 2712.09 2481.43 26.12 o -9 1 1 262.04 250.81 6.66 o -8 1 1 1112.04 1049.17 11.81 o -7 1 1 96.93 118.85 5.03 o -6 1 1 1983.79 1967.14 15.76 o -5 1 1 44.24 53.66 2.88 o -4 1 1 5125.13 4764.51 31.50 o -3 1 1 24034.38 24484.05 153.91 o -2 1 1 2367.83 2634.51 19.58 o -1 1 1 1927.62 1963.67 17.70 o 0 1 1 2174.78 2193.10 22.11 o 1 1 1 2167.12 2320.55 18.78 o 2 1 1 2288.65 2139.15 13.42 o 3 1 1 235.43 166.52 3.58 o 4 1 1 18898.46 19845.70 128.08 o 5 1 1 17.85 21.92 3.62 o 6 1 1 207.24 176.98 5.99 o 7 1 1 27.94 55.51 5.83 o 8 1 1 910.86 970.35 12.72 o 9 1 1 388.63 485.83 11.60 o 10 1 1 848.34 919.09 15.29 o 11 1 1 250.38 220.80 13.62 o 12 1 1 284.95 218.45 14.63 o 13 1 1 329.04 360.88 18.77 o 14 1 1 26.46 8.78 16.25 o -14 2 1 15.12 6.74 18.50 o -13 2 1 49.58 57.11 13.55 o -12 2 1 209.63 242.04 14.32 o -11 2 1 74.56 38.77 10.87 o -10 2 1 268.68 278.60 11.67 o -9 2 1 1808.30 1659.45 15.76 o -8 2 1 287.52 271.81 8.38 o -7 2 1 10176.09 10199.36 69.23 o -6 2 1 716.40 838.67 8.22 o -5 2 1 4628.40 4655.31 31.05 o -4 2 1 53444.37 53627.57 335.45 o -3 2 1 2526.75 2423.57 15.48 o -2 2 1 830.49 796.64 6.36 o -1 2 1 4005.34 4438.85 26.74 o 0 2 1 68.41 68.41 1.64 o 1 2 1 887.93 907.61 5.68 o 2 2 1 2358.16 2450.89 14.92 o 3 2 1 18547.98 18668.63 110.76 o 4 2 1 3882.58 3546.62 23.64 o 5 2 1 10161.68 9842.50 66.78 o 6 2 1 11788.84 12038.67 87.31 o 7 2 1 68.28 85.08 5.83 o 8 2 1 417.12 473.76 10.24 o 9 2 1 1300.72 1317.74 15.54 o 10 2 1 3390.53 3304.91 34.99 o 11 2 1 7.93 5.72 10.88 o 12 2 1 55.21 60.50 12.52 o 13 2 1 14.05 36.55 14.38 o 14 2 1 307.99 362.80 18.52 o -14 3 1 12.59 16.57 17.12 o -13 3 1 74.51 22.29 15.82 o -12 3 1 4.08 0.00 15.30 o -11 3 1 47.68 69.66 11.00 o -10 3 1 26.51 34.12 7.64 o -9 3 1 580.08 611.67 9.80 o -8 3 1 8130.33 8231.95 63.16 o -7 3 1 1.08 2.69 4.34 o -6 3 1 2870.92 2897.67 20.45 o -5 3 1 3069.22 3125.30 21.49 o -4 3 1 221.54 209.02 3.76 o -3 3 1 23.11 52.12 3.16 o -2 3 1 15971.72 16309.63 90.27 o -1 3 1 8464.71 9025.71 55.37 o 0 3 1 31705.80 32530.93 176.08 o 1 3 1 50044.15 48266.44 273.94 o 2 3 1 10535.29 11035.90 69.59 o 3 3 1 713.72 606.56 6.92 o 4 3 1 7358.08 7623.00 48.84 o 5 3 1 1159.34 1471.85 12.47 o 6 3 1 11044.88 11366.59 79.66 o 7 3 1 4693.76 4604.11 34.40 o 8 3 1 121.76 129.79 7.84 o 9 3 1 532.72 480.89 11.25 o 10 3 1 1009.61 1030.33 17.88 o 11 3 1 118.77 97.71 13.40 o 12 3 1 53.57 92.70 14.45 o 13 3 1 8.95 0.13 14.19 o 14 3 1 51.26 73.85 16.70 o -14 4 1 30.22 29.32 17.43 o -13 4 1 38.27 48.32 16.22 o -12 4 1 8.62 16.82 15.40 o -11 4 1 95.12 104.90 13.13 o -10 4 1 3.27 0.00 6.99 o -9 4 1 462.41 466.32 14.29 o -8 4 1 141.34 156.40 6.30 o -7 4 1 94.98 141.35 4.64 o -6 4 1 1284.08 1280.75 10.77 o -5 4 1 656.22 599.10 6.48 o -4 4 1 1306.80 1271.64 9.64 o -3 4 1 326.34 326.68 4.33 o -2 4 1 42697.38 43465.07 280.38 o -1 4 1 8167.93 8832.47 54.42 o 0 4 1 109404.39 100595.84 568.14 o 1 4 1 1785.64 1723.66 11.23 o 2 4 1 18555.82 18351.23 108.90 o 3 4 1 4169.33 4024.34 29.15 o 4 4 1 450.99 423.92 6.33 o 5 4 1 13.36 29.20 4.17 o 6 4 1 2627.17 2487.65 20.07 o 7 4 1 687.34 588.72 9.56 o 8 4 1 3587.33 3291.10 26.25 o 9 4 1 216.54 204.37 8.34 o 10 4 1 6.44 0.49 12.28 o 11 4 1 37.36 53.68 11.11 o 12 4 1 1.93 1.18 13.72 o 13 4 1 87.15 73.77 15.05 o 14 4 1 0.99 0.00 17.99 o -14 5 1 2.64 13.58 18.21 o -13 5 1 0.28 16.14 17.21 o -12 5 1 122.14 106.49 16.39 o -11 5 1 295.15 364.45 18.47 o -10 5 1 1267.65 1112.27 17.69 o -9 5 1 1.00 3.33 7.47 o -8 5 1 905.89 955.16 12.00 o -7 5 1 43.94 48.92 5.03 o -6 5 1 3261.25 3190.98 22.53 o -5 5 1 4601.07 4641.24 31.40 o -4 5 1 16.85 34.33 2.99 o -3 5 1 4.10 10.17 2.61 o -2 5 1 7035.93 6753.67 47.49 o -1 5 1 19721.61 18772.48 114.57 o 0 5 1 13229.21 13152.00 78.34 o 1 5 1 3845.08 4137.84 26.23 o 2 5 1 592.72 622.92 6.29 o 3 5 1 6095.49 5742.90 39.52 o 4 5 1 6572.52 6479.94 43.26 o 5 5 1 800.97 738.04 8.59 o 6 5 1 1841.59 1901.37 17.40 o 7 5 1 3277.65 3054.81 23.53 o 8 5 1 844.36 705.32 11.27 o 9 5 1 4.60 15.52 8.27 o 10 5 1 892.60 913.60 26.33 o 11 5 1 30.37 26.32 15.17 o 12 5 1 54.95 45.36 15.81 o 13 5 1 8.63 14.77 14.98 o 14 5 1 0.65 7.30 16.10 o -13 6 1 6.27 19.90 17.94 o -12 6 1 32.79 44.87 15.99 o -11 6 1 129.15 122.57 14.78 o -10 6 1 431.72 520.50 15.20 o -9 6 1 2586.74 2421.83 24.59 o -8 6 1 82.66 91.75 7.43 o -7 6 1 7062.91 6989.35 51.98 o -6 6 1 149.33 145.61 6.23 o -5 6 1 1448.33 1472.65 12.20 o -4 6 1 8018.70 7918.38 53.93 o -3 6 1 5906.88 5957.87 42.31 o -2 6 1 4854.68 4972.39 33.37 o -1 6 1 3819.22 4223.96 26.26 o 0 6 1 3839.63 3997.66 25.61 o 1 6 1 12086.83 12641.69 82.09 o 2 6 1 243.57 263.36 5.27 o 3 6 1 1672.03 1749.16 13.27 o 4 6 1 5936.43 5621.21 39.24 o 5 6 1 6251.49 6235.27 42.26 o 6 6 1 4801.15 4705.15 33.83 o 7 6 1 944.73 980.25 11.77 o 8 6 1 280.70 328.27 10.52 o 9 6 1 347.18 310.91 10.69 o 10 6 1 107.31 103.20 12.13 o 11 6 1 261.41 265.24 12.70 o 12 6 1 523.05 502.70 17.23 o 13 6 1 32.95 65.28 18.85 o -13 7 1 148.06 181.43 19.30 o -12 7 1 37.21 51.59 17.09 o -11 7 1 800.59 877.47 21.98 o -10 7 1 10.93 20.51 15.82 o -9 7 1 608.71 551.45 14.76 o -8 7 1 1830.08 1882.80 19.93 o -7 7 1 205.45 172.78 6.20 o -6 7 1 937.47 996.63 10.81 o -5 7 1 5190.96 5203.36 35.61 o -4 7 1 174.26 130.18 5.61 o -3 7 1 17727.62 17996.30 119.93 o -2 7 1 54.86 65.21 3.69 o -1 7 1 1540.92 1659.59 12.32 o 0 7 1 246.09 274.11 5.64 o 1 7 1 42158.99 44315.54 293.31 o 2 7 1 6355.39 6465.16 41.90 o 3 7 1 113.46 117.86 4.48 o 4 7 1 8119.96 8551.37 58.64 o 5 7 1 8.65 36.06 5.59 o 6 7 1 1003.10 1160.20 12.14 o 7 7 1 1077.84 1006.97 12.63 o 8 7 1 130.40 116.16 8.35 o 9 7 1 2119.79 2113.60 29.46 o 10 7 1 167.48 155.82 10.96 o 11 7 1 261.18 288.43 13.04 o 12 7 1 4.29 5.60 12.84 o 13 7 1 200.30 237.12 20.69 o -13 8 1 0.35 0.00 19.32 o -12 8 1 35.93 30.59 17.05 o -11 8 1 245.70 309.98 20.09 o -10 8 1 38.68 41.91 12.40 o -9 8 1 968.02 845.98 17.57 o -8 8 1 258.20 285.36 11.33 o -7 8 1 22.76 35.00 5.46 o -6 8 1 879.97 926.99 10.85 o -5 8 1 543.02 493.50 8.05 o -4 8 1 426.96 439.19 7.74 o -3 8 1 1359.10 1131.08 11.30 o -2 8 1 22.20 31.49 4.19 o -1 8 1 4725.14 4903.42 32.54 o 0 8 1 1844.84 1906.46 15.04 o 1 8 1 3357.36 3177.32 23.51 o 2 8 1 141.94 202.02 6.69 o 3 8 1 5949.34 6306.94 41.40 o 4 8 1 1607.19 1587.42 14.84 o 5 8 1 1946.00 1834.85 17.00 o 6 8 1 514.78 517.17 9.92 o 7 8 1 66.49 52.22 7.36 o 8 8 1 78.09 67.46 9.07 o 9 8 1 426.06 475.04 13.66 o 10 8 1 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