#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206619.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_2206619_Fobs loop_ _publ_author_name 'Lehmler, H.-J.' 'Parkin, S.' _publ_section_title ; 3,3',5,5'-Tetrabromo-4,4'-dihydroxybiphenyl ; _journal_coeditor_code AT6026 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2828 _journal_page_last o2830 _journal_volume 61 _journal_year 2005 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.375 _cell_angle_gamma 90.000 _cell_length_a 23.4600 _cell_length_b 3.8930 _cell_length_c 7.5490 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7718 _[local]_cod_data_source_file at6026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03047 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.07 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 -5 0 1402.74 1342.53 51.66 o 3 -5 0 2210.85 2071.91 92.34 o 0 -4 0 27.81 23.90 27.96 o 2 -4 0 2235.54 2200.60 71.60 o 4 -4 0 3918.47 4029.80 145.49 o 6 -4 0 878.41 857.87 65.24 o 8 -4 0 7355.05 7849.48 198.90 o 10 -4 0 776.70 736.05 40.56 o 12 -4 0 39.62 26.34 20.89 o 14 -4 0 1475.57 1301.12 72.01 o 16 -4 0 143.84 159.53 36.81 o 1 -3 0 4223.71 4056.22 96.69 o 3 -3 0 9820.40 9696.37 211.31 o 5 -3 0 4306.51 4480.34 115.88 o 7 -3 0 1669.32 1648.65 45.96 o 9 -3 0 5405.00 5343.37 168.19 o 11 -3 0 167.57 172.15 15.09 o 13 -3 0 9090.51 9054.95 272.91 o 15 -3 0 3670.61 3460.77 106.19 o 17 -3 0 1449.16 1400.31 71.56 o 19 -3 0 565.17 584.44 51.53 o 21 -3 0 1298.61 1283.10 80.24 o 23 -3 0 3191.00 2934.71 276.06 o 0 -2 0 10008.93 9399.16 342.67 o 2 -2 0 3641.45 3598.84 94.46 o 4 -2 0 10485.26 10439.87 219.52 o 6 -2 0 1619.12 1634.49 36.86 o 8 -2 0 11053.69 11060.11 237.24 o 10 -2 0 8058.45 8251.79 181.01 o 12 -2 0 5666.98 5708.33 159.35 o 14 -2 0 1152.67 1193.29 58.98 o 16 -2 0 3846.09 3901.99 108.64 o 18 -2 0 3292.64 3257.87 99.87 o 20 -2 0 5816.62 5780.64 196.23 o 22 -2 0 2507.88 2375.27 110.11 o 24 -2 0 452.73 341.69 99.02 o 26 -2 0 1281.39 1322.93 165.10 o 1 -1 0 4749.39 4802.31 149.50 o 3 -1 0 2821.42 2824.79 88.07 o 5 -1 0 34509.46 35840.34 651.27 o 7 -1 0 14065.90 13893.75 252.83 o 9 -1 0 5294.02 5223.91 117.64 o 11 -1 0 2632.19 2753.89 52.61 o 13 -1 0 3414.30 3141.97 95.60 o 15 -1 0 8115.00 8164.07 209.99 o 17 -1 0 14288.58 14083.43 961.25 o 19 -1 0 148.57 68.80 30.18 o 21 -1 0 4106.52 4370.35 177.78 o 23 -1 0 1226.46 1121.75 148.24 o 25 -1 0 995.12 965.51 53.03 o 27 -1 0 3087.15 2907.73 188.32 o 2 0 0 4811.86 4174.77 115.93 o 4 0 0 11782.91 11087.98 218.36 o 6 0 0 2.03 -6.93 6.93 o 8 0 0 1.25 11.01 6.04 o 10 0 0 22168.06 24276.01 588.82 o 12 0 0 31046.84 36697.70 773.16 o 14 0 0 269.34 256.92 15.75 o 16 0 0 3710.89 3885.43 120.40 o 18 0 0 938.73 907.70 41.14 o 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200.57 o 9 3 0 5404.45 6066.30 458.26 o 11 3 0 186.59 197.63 84.44 o 13 3 0 9595.44 10076.63 653.85 o 15 3 0 3264.64 3363.70 136.66 o 0 4 0 18.43 27.35 41.98 o 2 4 0 2501.14 2246.60 245.48 o 4 4 0 4294.73 4346.72 331.89 o 6 4 0 1118.04 1481.40 213.82 o 8 4 0 7446.40 7628.42 281.01 o 10 4 0 789.38 708.50 74.86 o -1 -5 1 783.55 731.86 45.27 o -18 -4 1 1466.06 1349.50 122.47 o -16 -4 1 1863.57 1789.22 103.36 o -14 -4 1 6970.78 7430.86 234.93 o -12 -4 1 944.88 969.31 45.76 o -10 -4 1 396.12 374.66 22.72 o -8 -4 1 166.43 183.38 36.84 o -6 -4 1 334.45 285.38 25.00 o -4 -4 1 7744.16 7906.36 183.46 o -2 -4 1 7140.44 7248.15 183.95 o 0 -4 1 215.92 207.88 18.74 o 2 -4 1 1377.01 1423.71 65.35 o 4 -4 1 53.94 74.65 20.68 o 6 -4 1 1052.86 1025.01 32.50 o 8 -4 1 7589.73 7763.78 185.21 o 10 -4 1 804.34 761.73 39.07 o 12 -4 1 2152.94 1997.37 90.93 o 14 -4 1 1046.38 1015.06 100.68 o 16 -4 1 73.75 132.37 57.17 o -23 -3 1 759.39 821.84 63.15 o -21 -3 1 2377.11 2296.60 94.87 o -19 -3 1 5891.32 6165.85 211.28 o -17 -3 1 1126.76 1043.13 45.86 o -15 -3 1 1111.12 1218.50 44.85 o -13 -3 1 2546.46 2446.83 65.16 o -11 -3 1 1031.84 1014.37 30.64 o -9 -3 1 12493.24 13183.19 393.18 o -7 -3 1 5815.06 5948.54 170.02 o -5 -3 1 4335.38 4476.17 130.02 o -3 -3 1 373.71 333.85 20.05 o -1 -3 1 1879.98 1815.71 45.33 o 1 -3 1 4419.04 4407.07 127.69 o 3 -3 1 11072.62 11150.40 248.42 o 5 -3 1 232.44 219.59 12.18 o 7 -3 1 4224.03 4151.65 105.84 o 9 -3 1 1115.43 1061.91 54.31 o 11 -3 1 2352.05 2340.29 74.74 o 13 -3 1 4887.08 4818.40 146.12 o 15 -3 1 1731.07 1699.72 61.25 o 17 -3 1 2032.12 2176.71 85.53 o 19 -3 1 3354.28 3075.38 141.16 o 21 -3 1 1396.21 1379.77 76.89 o -26 -2 1 2261.32 2419.38 96.81 o -24 -2 1 3115.03 3096.16 147.51 o -22 -2 1 6356.09 6710.40 278.04 o -20 -2 1 805.25 782.88 42.96 o -18 -2 1 3497.78 3669.75 122.11 o -16 -2 1 2730.32 2681.70 106.67 o -14 -2 1 12369.40 12579.21 391.85 o -12 -2 1 6502.89 6675.85 126.00 o -10 -2 1 7256.79 6870.63 174.90 o -8 -2 1 1326.48 1308.58 29.79 o -6 -2 1 7608.92 7631.18 128.73 o -4 -2 1 13499.84 13480.12 233.10 o -2 -2 1 6907.30 6721.39 145.48 o 0 -2 1 13721.38 14023.30 556.87 o 2 -2 1 1324.67 1284.95 38.76 o 4 -2 1 11458.87 11429.98 201.95 o 6 -2 1 11154.38 11419.26 278.66 o 8 -2 1 9383.40 9247.92 226.46 o 10 -2 1 1215.32 1206.02 62.11 o 12 -2 1 6784.79 6853.01 188.05 o 14 -2 1 1362.72 1490.81 79.07 o 16 -2 1 6828.46 6747.19 204.33 o 18 -2 1 3812.10 3877.85 199.11 o 20 -2 1 2383.84 2486.85 113.62 o 22 -2 1 581.13 520.96 63.55 o 24 -2 1 2532.10 2477.17 152.82 o -29 -1 1 2513.31 2482.83 287.74 o -27 -1 1 5740.53 5900.73 400.37 o -25 -1 1 502.73 429.37 38.76 o -23 -1 1 2447.50 2576.71 87.96 o -21 -1 1 1269.23 1327.36 84.61 o -19 -1 1 3556.53 3316.22 239.53 o -17 -1 1 12262.14 12498.90 355.44 o -15 -1 1 5052.56 4876.15 138.86 o -13 -1 1 5336.88 5267.30 159.43 o -11 -1 1 11856.02 11805.46 211.42 o -9 -1 1 5576.96 5442.68 126.55 o -7 -1 1 7535.23 7647.15 179.65 o -5 -1 1 20693.86 20292.89 429.65 o -3 -1 1 379.19 430.65 12.67 o -1 -1 1 45921.51 43237.45 1878.05 o 1 -1 1 26276.74 25383.60 624.59 o 3 -1 1 13979.40 13554.30 328.65 o 5 -1 1 8706.87 8533.96 307.34 o 7 -1 1 7066.54 7038.83 190.68 o 9 -1 1 11084.22 10942.64 226.89 o 11 -1 1 21420.06 21383.50 442.63 o 13 -1 1 3069.58 2971.06 170.95 o 15 -1 1 1506.57 1438.74 99.77 o 17 -1 1 1717.02 1546.73 152.53 o 19 -1 1 1555.60 1480.60 43.82 o 21 -1 1 9756.38 9841.42 301.48 o 23 -1 1 3639.97 3441.70 202.05 o 25 -1 1 838.06 799.72 70.64 o 27 -1 1 240.55 139.45 55.63 o -28 0 1 331.93 251.80 92.22 o -26 0 1 17.91 76.57 40.99 o -24 0 1 1431.81 1347.09 67.14 o -22 0 1 10184.71 10819.93 416.36 o -20 0 1 1290.38 1219.63 37.28 o -18 0 1 6557.84 6956.86 232.77 o -16 0 1 2585.87 2845.61 61.07 o -14 0 1 149.75 136.72 13.78 o -12 0 1 4340.84 4254.92 88.40 o -10 0 1 25703.50 27037.36 563.90 o -8 0 1 5844.47 5684.53 138.64 o -6 0 1 31227.46 30978.03 664.66 o -4 0 1 3860.34 3779.01 107.60 o -2 0 1 425.95 443.24 9.44 o 0 0 1 1265.30 1238.90 45.88 o 2 0 1 3837.82 3578.91 86.81 o 4 0 1 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147.86 o 11 -3 2 1801.69 1840.85 75.27 o 13 -3 2 113.63 118.44 27.25 o 15 -3 2 1012.10 1011.79 65.36 o 17 -3 2 2517.60 2474.36 132.99 o 19 -3 2 4747.09 4872.32 241.41 o -26 -2 2 2177.05 1916.70 146.87 o -24 -2 2 2170.92 2347.61 119.86 o -22 -2 2 446.38 422.44 52.21 o -20 -2 2 2201.72 2061.21 77.98 o -18 -2 2 6552.17 6223.22 253.09 o -16 -2 2 3438.18 3210.97 93.07 o -14 -2 2 6623.34 6406.17 176.03 o -12 -2 2 1588.50 1619.46 38.06 o -10 -2 2 8363.16 8097.48 266.07 o -8 -2 2 6900.64 7094.83 170.89 o -6 -2 2 15658.45 15756.36 318.80 o -4 -2 2 716.32 639.12 19.84 o -2 -2 2 12869.32 12441.93 262.92 o 0 -2 2 6045.69 6180.96 120.13 o 2 -2 2 20164.07 20084.32 382.30 o 4 -2 2 5147.69 5077.91 114.78 o 6 -2 2 4967.25 4805.30 132.32 o 8 -2 2 1754.05 1699.24 92.64 o 10 -2 2 5395.63 5559.49 144.24 o 12 -2 2 6224.70 6327.69 228.11 o 14 -2 2 4717.91 4949.52 137.31 o 16 -2 2 3639.09 3712.06 101.35 o 18 -2 2 148.33 200.32 41.89 o 20 -2 2 3920.32 4225.94 190.75 o 22 -2 2 2315.65 2478.03 154.40 o -29 -1 2 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