#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/10/2211087.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_2211087_Fobs loop_ _publ_author_name 'Vitze, Hannes' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Di-\m-bromo-bis[(tetrahydrofuran)lithium(I)] ; _journal_coeditor_code KJ2036 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2853 _journal_page_last m2854 _journal_volume 62 _journal_year 2006 _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 96.075 _cell_angle_gamma 90.000 _cell_length_a 9.5741 _cell_length_b 11.9446 _cell_length_c 9.8172 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8211 _[local]_cod_data_source_file kj2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa605 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.40 _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 1923.88 1558.78 37.31 o 4 0 0 8676.90 12104.63 143.21 o 6 0 0 316.78 256.39 22.09 o 8 0 0 161.33 133.83 23.02 o 10 0 0 204.61 192.85 21.37 o 2 1 0 8218.33 8535.58 610.33 o 3 1 0 242.44 184.88 15.27 o 4 1 0 3098.67 3713.95 171.89 o 5 1 0 1317.77 1532.69 96.63 o 6 1 0 776.79 892.97 33.27 o 7 1 0 241.74 236.27 13.20 o 8 1 0 121.56 136.28 14.85 o 9 1 0 123.06 175.58 13.42 o 10 1 0 1.88 2.00 12.53 o 11 1 0 12.04 22.91 13.49 o 1 2 0 208.71 223.94 13.32 o 2 2 0 338.16 352.88 16.96 o 3 2 0 6410.84 6859.81 398.58 o 4 2 0 108.60 115.39 12.72 o 5 2 0 40.15 52.08 12.26 o 6 2 0 447.03 495.27 14.29 o 7 2 0 1196.81 1599.23 116.66 o 8 2 0 14.54 11.19 12.05 o 9 2 0 1.41 10.79 12.77 o 10 2 0 0.33 22.88 14.17 o 11 2 0 2.17 9.72 11.06 o 1 3 0 4683.71 3930.04 376.59 o 2 3 0 1298.80 1107.47 91.71 o 3 3 0 2894.84 2987.91 211.70 o 4 3 0 146.91 150.11 13.04 o 5 3 0 591.74 575.58 36.50 o 6 3 0 795.22 817.51 83.02 o 7 3 0 145.25 130.43 13.18 o 8 3 0 35.64 52.55 14.94 o 9 3 0 29.28 35.92 15.47 o 10 3 0 2.59 12.40 11.25 o 11 3 0 27.61 12.85 13.70 o 0 4 0 4381.32 3403.53 932.96 o 1 4 0 1533.78 1310.11 88.89 o 2 4 0 594.14 634.90 61.30 o 3 4 0 2032.38 2039.62 75.24 o 4 4 0 1899.00 1748.98 171.37 o 5 4 0 100.32 106.21 11.42 o 6 4 0 736.31 851.57 133.66 o 7 4 0 61.30 45.67 17.77 o 8 4 0 37.71 47.23 15.63 o 9 4 0 133.01 130.97 20.76 o 10 4 0 81.02 73.42 16.65 o 11 4 0 0.94 -1.48 17.44 o 1 5 0 6.00 -2.49 9.82 o 2 5 0 5128.92 5379.20 496.77 o 3 5 0 659.86 645.72 87.48 o 4 5 0 4089.12 4346.78 352.54 o 5 5 0 1.54 -1.66 13.11 o 6 5 0 245.22 285.97 36.54 o 7 5 0 27.37 39.65 11.28 o 8 5 0 833.76 902.90 62.57 o 9 5 0 37.21 56.68 11.05 o 10 5 0 0.18 3.69 11.83 o 0 6 0 2208.84 1935.09 37.24 o 1 6 0 2209.01 1826.52 189.01 o 2 6 0 1799.96 1757.82 86.57 o 3 6 0 2304.53 2748.55 226.49 o 4 6 0 436.43 442.33 53.49 o 5 6 0 92.82 144.70 13.67 o 6 6 0 803.85 838.03 74.45 o 7 6 0 390.93 406.02 28.33 o 8 6 0 2.82 -7.24 14.09 o 9 6 0 9.92 16.03 14.07 o 10 6 0 13.89 27.83 16.32 o 1 7 0 2454.74 2467.08 191.84 o 2 7 0 20.37 22.30 13.67 o 3 7 0 154.61 168.27 11.64 o 4 7 0 48.72 43.06 12.95 o 5 7 0 1148.60 1079.82 77.45 o 6 7 0 69.64 68.86 15.89 o 7 7 0 6.86 14.50 18.40 o 8 7 0 1.31 -11.77 12.62 o 9 7 0 31.84 35.18 12.27 o 10 7 0 32.37 35.01 14.10 o 0 8 0 402.44 398.61 31.07 o 1 8 0 805.72 878.71 55.35 o 2 8 0 56.79 88.02 13.97 o 3 8 0 875.76 929.52 110.62 o 4 8 0 311.25 295.25 25.67 o 5 8 0 22.37 31.95 16.44 o 6 8 0 40.75 55.09 13.11 o 7 8 0 78.82 94.30 17.57 o 8 8 0 101.43 148.46 31.34 o 9 8 0 75.40 21.50 17.05 o 1 9 0 181.55 210.23 14.60 o 2 9 0 1811.40 1771.62 185.39 o 3 9 0 56.91 71.08 14.37 o 4 9 0 75.14 83.43 14.11 o 5 9 0 208.10 223.01 20.22 o 6 9 0 171.41 191.68 42.10 o 7 9 0 178.74 224.51 36.86 o 8 9 0 121.77 121.67 14.16 o 9 9 0 0.10 16.66 34.64 o 0 10 0 1822.40 1699.73 400.81 o 1 10 0 147.41 148.92 14.72 o 2 10 0 133.54 195.74 20.52 o 3 10 0 4.39 14.88 22.34 o 4 10 0 562.99 526.58 84.80 o 5 10 0 180.89 202.87 26.25 o 6 10 0 362.02 470.88 90.35 o 7 10 0 43.21 56.58 17.74 o 8 10 0 0.07 58.60 39.90 o 1 11 0 262.38 283.39 15.04 o 2 11 0 343.98 364.26 16.41 o 3 11 0 94.05 107.68 19.21 o 4 11 0 215.17 261.50 56.22 o 5 11 0 413.15 541.47 89.84 o 6 11 0 10.77 11.00 15.45 o 7 11 0 0.03 40.31 16.86 o 0 12 0 0.23 -1.15 31.53 o 1 12 0 117.24 175.52 25.43 o 2 12 0 45.22 47.87 15.38 o 3 12 0 415.69 492.43 51.76 o 4 12 0 76.89 94.13 17.32 o 5 12 0 11.39 -9.82 15.47 o 6 12 0 18.61 29.15 13.05 o 1 13 0 158.69 173.63 15.30 o 2 13 0 155.86 147.51 15.69 o 3 13 0 5.17 34.93 18.33 o 4 13 0 1.24 5.88 16.76 o 5 13 0 79.96 51.97 15.98 o 0 14 0 251.21 260.47 44.39 o 1 14 0 2.90 19.66 14.82 o 2 14 0 12.56 25.87 12.54 o 3 14 0 16.53 50.04 26.25 o -11 0 1 5.62 39.66 18.94 o -9 0 1 44.50 87.48 20.70 o -7 0 1 639.83 802.34 26.96 o -5 0 1 2807.44 3150.47 522.88 o -3 0 1 455.77 489.47 22.68 o 3 0 1 1622.68 1262.54 40.57 o 5 0 1 1357.82 1315.43 30.08 o 7 0 1 15.27 6.50 17.97 o 9 0 1 188.75 265.73 20.12 o 11 0 1 23.92 -17.16 17.42 o -11 1 1 2.87 23.25 11.84 o -10 1 1 7.94 25.20 14.43 o -9 1 1 57.27 74.99 19.18 o -8 1 1 0.89 -2.64 15.74 o -7 1 1 556.64 618.87 17.32 o -6 1 1 1651.95 1865.23 94.49 o -5 1 1 23.06 18.16 12.02 o -4 1 1 10.14 20.21 13.63 o -3 1 1 5830.27 6057.85 109.08 o -2 1 1 4159.17 4365.65 183.81 o 1 1 1 659.36 504.77 39.36 o 2 1 1 131.98 123.74 12.79 o 3 1 1 3898.62 3190.65 140.98 o 4 1 1 2353.12 2377.33 111.18 o 5 1 1 64.84 83.22 13.02 o 6 1 1 57.31 36.14 11.71 o 7 1 1 353.27 411.01 17.65 o 8 1 1 164.40 194.01 22.58 o 9 1 1 63.74 54.33 13.20 o 10 1 1 33.38 31.48 12.73 o 11 1 1 0.70 4.43 11.50 o -11 2 1 14.45 14.37 11.51 o -10 2 1 2.94 2.64 13.28 o -9 2 1 17.57 0.14 11.52 o -8 2 1 478.09 450.01 15.93 o -7 2 1 0.87 13.24 14.22 o -6 2 1 573.12 644.76 37.25 o -5 2 1 412.30 408.02 12.79 o -4 2 1 2721.84 3031.06 89.82 o -3 2 1 100.52 124.69 16.12 o -2 2 1 13004.16 18829.20 537.91 o -1 2 1 370.95 352.70 24.07 o 0 2 1 1160.07 928.72 24.69 o 1 2 1 4054.82 3976.74 513.68 o 2 2 1 9743.78 8533.67 326.95 o 3 2 1 192.29 167.50 11.77 o 4 2 1 1861.10 1538.95 68.62 o 5 2 1 903.09 792.73 37.25 o 6 2 1 343.48 395.15 14.30 o 7 2 1 73.48 80.31 14.83 o 8 2 1 453.46 453.65 15.65 o 9 2 1 11.28 2.34 12.97 o 10 2 1 0.70 16.95 13.49 o 11 2 1 0.06 4.61 12.80 o -11 3 1 10.94 13.52 13.96 o -10 3 1 103.95 110.68 18.23 o -9 3 1 0.69 -8.12 12.46 o -8 3 1 0.66 8.69 12.64 o -7 3 1 381.07 446.44 26.65 o -6 3 1 819.80 901.61 24.53 o -5 3 1 237.70 233.64 15.60 o -4 3 1 3206.40 3405.18 211.97 o -3 3 1 2025.25 2393.94 184.32 o -2 3 1 1243.94 1411.05 102.87 o -1 3 1 461.62 491.65 16.36 o 0 3 1 17265.11 15179.60 864.73 o 1 3 1 405.83 369.88 23.66 o 2 3 1 740.93 584.71 54.89 o 3 3 1 213.36 187.29 27.27 o 4 3 1 3119.17 2966.23 162.71 o 5 3 1 65.15 39.09 11.90 o 6 3 1 1465.63 1729.94 82.75 o 7 3 1 99.35 109.13 19.33 o 8 3 1 0.48 10.13 13.58 o 9 3 1 13.06 5.61 15.21 o 10 3 1 42.93 47.09 13.96 o 11 3 1 0.68 21.51 14.30 o -11 4 1 25.70 13.71 16.61 o -10 4 1 19.06 21.10 17.70 o -9 4 1 140.02 172.27 18.02 o -8 4 1 90.88 121.94 15.17 o -7 4 1 6.00 -1.85 14.76 o -6 4 1 78.32 130.25 18.99 o -5 4 1 2107.29 2311.31 153.08 o -4 4 1 1298.26 1316.54 91.62 o -3 4 1 1167.41 1238.03 50.07 o -2 4 1 672.91 712.31 58.65 o -1 4 1 7213.08 5921.18 935.01 o 0 4 1 140.95 148.13 13.49 o 1 4 1 1927.73 1639.87 97.06 o 2 4 1 4303.90 4075.54 321.41 o 3 4 1 646.87 574.74 38.18 o 4 4 1 164.84 139.63 15.29 o 5 4 1 1784.30 1506.64 288.32 o 6 4 1 229.02 259.81 22.22 o 7 4 1 42.86 11.33 11.57 o 8 4 1 26.33 28.19 10.81 o 9 4 1 53.52 77.05 13.63 o 10 4 1 6.47 -0.77 12.16 o -10 5 1 24.12 22.84 12.12 o -9 5 1 128.97 112.17 17.77 o -8 5 1 59.81 59.04 12.17 o -7 5 1 265.38 310.71 24.09 o -6 5 1 17.89 26.08 10.71 o -5 5 1 287.99 317.41 25.62 o -4 5 1 176.84 150.37 17.94 o -3 5 1 2458.77 2604.03 97.32 o -2 5 1 203.82 191.16 21.82 o -1 5 1 2870.87 3069.17 242.40 o 0 5 1 173.70 131.85 13.57 o 1 5 1 4456.31 3837.02 294.32 o 2 5 1 75.82 64.21 11.88 o 3 5 1 3337.04 3380.98 168.33 o 4 5 1 290.39 253.52 18.57 o 5 5 1 256.74 264.83 15.79 o 6 5 1 0.76 -5.01 13.71 o 7 5 1 349.41 407.23 30.67 o 8 5 1 36.26 36.62 13.57 o 9 5 1 23.45 18.88 11.73 o 10 5 1 0.06 -2.18 10.40 o -10 6 1 5.79 18.55 11.16 o -9 6 1 3.16 1.95 10.39 o -8 6 1 175.33 174.09 20.93 o -7 6 1 153.79 162.22 18.84 o -6 6 1 64.59 40.67 12.02 o -5 6 1 769.49 891.93 49.79 o -4 6 1 618.41 666.61 44.45 o -3 6 1 96.54 73.82 16.54 o -2 6 1 737.35 565.20 60.58 o -1 6 1 3037.44 2520.49 232.47 o 0 6 1 37.49 42.25 12.90 o 1 6 1 1048.60 968.15 82.73 o 2 6 1 4521.62 4406.84 347.23 o 3 6 1 48.79 73.24 11.85 o 4 6 1 10.42 38.06 12.57 o 5 6 1 533.46 499.71 67.56 o 6 6 1 965.35 1152.75 243.02 o 7 6 1 178.43 232.16 29.00 o 8 6 1 12.88 33.30 13.95 o 9 6 1 41.08 33.36 15.29 o 10 6 1 10.43 19.83 23.56 o -10 7 1 27.26 32.22 11.07 o -9 7 1 36.72 34.35 13.01 o -8 7 1 3.46 9.40 10.18 o -7 7 1 0.25 5.74 11.90 o -6 7 1 493.82 545.75 57.47 o -5 7 1 69.85 93.48 13.38 o -4 7 1 2269.66 2531.51 321.27 o -3 7 1 111.17 129.08 16.52 o -2 7 1 1693.84 1934.65 123.69 o -1 7 1 31.00 29.27 11.74 o 0 7 1 4520.52 4762.88 80.86 o 1 7 1 64.49 62.31 12.64 o 2 7 1 59.60 81.55 12.65 o 3 7 1 99.73 111.08 11.39 o 4 7 1 558.85 653.88 80.65 o 5 7 1 572.01 762.63 146.21 o 6 7 1 783.70 826.61 64.73 o 7 7 1 0.09 20.94 16.72 o 8 7 1 80.55 100.64 13.21 o 9 7 1 44.02 69.55 18.82 o -9 8 1 26.21 25.42 11.43 o -8 8 1 277.32 247.39 22.52 o -7 8 1 51.57 56.75 12.38 o -6 8 1 14.99 2.23 14.28 o -5 8 1 483.77 519.90 57.31 o -4 8 1 826.19 883.61 129.20 o -3 8 1 413.71 434.15 29.02 o -2 8 1 1400.60 1496.14 182.47 o -1 8 1 895.26 938.10 76.48 o 0 8 1 4.15 10.67 10.85 o 1 8 1 173.37 168.39 17.97 o 2 8 1 2110.00 2048.94 110.91 o 3 8 1 49.85 58.59 14.92 o 4 8 1 713.93 906.96 141.50 o 5 8 1 238.00 274.64 15.95 o 6 8 1 39.05 38.47 11.79 o 7 8 1 28.28 49.98 17.21 o 8 8 1 168.86 154.94 39.18 o 9 8 1 90.92 135.22 19.41 o -9 9 1 33.20 38.59 10.88 o -8 9 1 58.55 40.79 11.98 o -7 9 1 449.61 447.30 46.58 o -6 9 1 219.01 211.09 16.59 o -5 9 1 43.86 51.12 12.52 o -4 9 1 42.70 40.83 15.21 o -3 9 1 495.00 677.42 59.78 o -2 9 1 211.67 244.87 22.66 o -1 9 1 730.01 786.13 61.22 o 0 9 1 239.63 245.82 15.64 o 1 9 1 331.71 320.88 15.21 o 2 9 1 61.47 86.82 15.75 o 3 9 1 1830.99 1971.88 265.50 o 4 9 1 93.33 96.55 16.06 o 5 9 1 131.56 164.74 32.84 o 6 9 1 157.54 176.00 21.06 o 7 9 1 180.93 202.71 45.75 o 8 9 1 50.98 25.50 30.84 o -8 10 1 18.95 28.66 12.15 o -7 10 1 74.97 84.18 27.00 o -6 10 1 180.87 225.09 41.40 o -5 10 1 491.10 537.04 42.84 o -4 10 1 6.04 -9.43 18.23 o -3 10 1 1.01 21.52 16.54 o -2 10 1 90.62 102.87 15.36 o -1 10 1 915.65 1127.08 55.72 o 0 10 1 4.93 8.07 12.53 o 1 10 1 429.93 474.06 16.58 o 2 10 1 263.03 294.52 15.01 o 3 10 1 109.72 120.53 15.82 o 4 10 1 106.73 97.39 32.06 o 5 10 1 514.82 472.20 118.53 o 6 10 1 106.90 129.80 56.88 o 7 10 1 56.54 65.50 15.35 o 8 10 1 0.80 -8.28 14.33 o -7 11 1 5.52 16.14 15.72 o -6 11 1 46.85 37.01 14.61 o -5 11 1 82.07 110.53 16.58 o -4 11 1 443.26 489.06 92.70 o -3 11 1 379.94 437.19 18.89 o -2 11 1 166.76 211.94 31.96 o -1 11 1 31.33 28.61 11.36 o 0 11 1 516.27 522.85 18.12 o 1 11 1 59.10 54.25 11.02 o 2 11 1 69.13 55.58 15.99 o 3 11 1 246.57 311.95 41.93 o 4 11 1 302.94 330.70 19.43 o 5 11 1 100.42 155.60 25.44 o 6 11 1 61.62 76.55 14.87 o 7 11 1 28.78 10.89 17.69 o -6 12 1 28.09 22.19 14.59 o -5 12 1 0.31 16.48 14.61 o -4 12 1 202.91 227.51 20.37 o -3 12 1 51.18 86.06 15.62 o -2 12 1 446.83 495.14 32.62 o -1 12 1 0.76 15.15 15.59 o 0 12 1 3.33 22.95 14.13 o 1 12 1 60.82 75.23 14.18 o 2 12 1 514.54 491.98 46.36 o 3 12 1 77.14 107.98 15.93 o 4 12 1 119.32 147.67 20.89 o 5 12 1 2.21 28.47 16.17 o 6 12 1 83.20 104.64 18.54 o -5 13 1 27.26 27.01 16.77 o -4 13 1 17.99 43.04 19.25 o -3 13 1 89.14 120.60 13.32 o -2 13 1 48.66 44.21 15.31 o -1 13 1 70.82 67.89 12.87 o 0 13 1 288.68 310.27 16.05 o 1 13 1 87.79 105.21 12.39 o 2 13 1 91.74 100.42 14.43 o 3 13 1 52.73 26.45 14.03 o 4 13 1 63.94 28.37 14.38 o -3 14 1 22.11 44.73 26.42 o -2 14 1 1.52 13.54 11.59 o -1 14 1 159.27 144.82 15.56 o 0 14 1 2.52 6.99 12.06 o 1 14 1 123.30 144.62 15.98 o 2 14 1 5.20 -12.04 12.04 o -10 0 2 3.97 9.04 19.23 o -8 0 2 147.72 211.42 22.05 o -6 0 2 2335.64 2656.08 412.73 o -4 0 2 3312.45 3566.03 54.74 o -2 0 2 11625.95 12871.39 871.45 o 2 0 2 1059.79 877.39 26.54 o 4 0 2 1301.97 1265.27 153.17 o 6 0 2 932.01 805.77 55.63 o 8 0 2 209.76 276.08 27.08 o 10 0 2 15.55 5.91 21.67 o -11 1 2 0.68 16.57 10.92 o -10 1 2 25.88 23.42 12.65 o -9 1 2 31.71 21.50 12.84 o -8 1 2 339.14 311.01 28.73 o -7 1 2 39.09 62.59 14.07 o -6 1 2 2.24 19.68 13.92 o -5 1 2 1011.57 950.02 69.01 o -4 1 2 1371.14 1530.11 26.06 o -3 1 2 138.80 140.09 9.66 o -2 1 2 10175.56 10567.78 277.37 o -1 1 2 1096.99 1072.64 65.01 o 0 1 2 4700.51 4774.71 285.81 o 1 1 2 11253.47 9305.88 744.44 o 2 1 2 8039.32 6481.19 383.44 o 3 1 2 6.88 6.07 11.76 o 4 1 2 117.79 72.11 13.03 o 5 1 2 2089.03 1961.67 239.39 o 6 1 2 173.72 207.44 14.64 o 7 1 2 451.73 521.77 47.74 o 8 1 2 359.62 389.50 26.55 o 9 1 2 3.36 8.34 13.74 o 10 1 2 0.70 4.37 14.78 o 11 1 2 1.58 12.38 14.03 o -11 2 2 4.43 18.04 13.02 o -10 2 2 19.72 19.12 12.52 o -9 2 2 420.48 445.42 41.08 o -8 2 2 53.14 78.92 12.33 o -7 2 2 96.83 108.60 13.08 o -6 2 2 215.22 229.22 13.81 o -5 2 2 5.01 3.56 11.09 o -4 2 2 0.45 -8.97 13.55 o -3 2 2 5327.45 6101.40 229.30 o -2 2 2 1852.89 1706.56 35.87 o -1 2 2 13756.68 15418.55 432.26 o 0 2 2 1661.41 1403.02 71.25 o 1 2 2 15327.92 14059.94 1402.55 o 2 2 2 0.78 11.55 10.54 o 3 2 2 4170.59 3181.42 191.70 o 4 2 2 942.70 914.41 53.16 o 5 2 2 107.86 74.79 12.19 o 6 2 2 194.62 167.99 12.92 o 7 2 2 553.52 595.47 70.51 o 8 2 2 0.74 26.90 13.31 o 9 2 2 64.23 44.10 14.87 o 10 2 2 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