#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201651.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_2201651_Fobs loop_ _publ_author_name 'Eriksson, Lars' 'Hu, Jiwei' _publ_section_title ; 2,3,4,5,6-Pentabromophenyl phenyl ether ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o794 _journal_page_last o796 _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 102.662 _cell_angle_gamma 90.000 _cell_length_a 11.5790 _cell_length_b 5.3284 _cell_length_c 24.1329 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8096 _[local]_cod_data_source_file wn6102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W17A STOE IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.35 _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 2 0 0 8150.37 9073.67 355.38 o 3 0 0 17983.47 20861.32 389.86 o 4 0 0 48272.04 51870.11 1275.33 o 5 0 0 109133.30 106430.09 4793.86 o 6 0 0 256.20 268.97 160.66 o 7 0 0 29639.65 27791.84 2287.27 o 8 0 0 188.45 137.85 151.66 o 9 0 0 22066.58 20774.80 1089.12 o 10 0 0 4854.64 4512.82 173.17 o 11 0 0 114.63 143.17 210.55 o 12 0 0 2158.12 1869.48 238.95 o 13 0 0 17.38 167.31 220.20 o 1 1 0 1084.80 1021.00 94.95 o 2 1 0 21878.74 21851.03 433.14 o 3 1 0 7089.34 7182.55 153.12 o 4 1 0 411.47 535.67 103.07 o 5 1 0 60.57 39.17 95.90 o 6 1 0 9278.58 9419.24 434.94 o 7 1 0 541.47 519.85 107.06 o 8 1 0 68.61 34.92 119.11 o 9 1 0 2271.81 2214.32 154.84 o 10 1 0 2.50 -114.53 122.62 o 11 1 0 723.97 620.56 128.00 o 12 1 0 31.82 67.47 140.97 o 13 1 0 141.26 62.82 125.13 o 0 2 0 3687.66 3495.02 129.49 o 1 2 0 5.01 12.16 93.32 o 2 2 0 26141.76 25652.53 423.49 o 3 2 0 4519.44 4340.87 90.72 o 4 2 0 3352.66 3402.57 86.51 o 5 2 0 5451.86 5382.18 182.89 o 6 2 0 63.89 49.56 91.82 o 7 2 0 7707.51 7895.92 405.19 o 8 2 0 198.47 257.27 133.19 o 9 2 0 7.05 -9.61 131.88 o 10 2 0 1277.90 1424.75 142.77 o 11 2 0 0.03 -78.65 170.83 o 12 2 0 945.57 1117.45 192.40 o 13 2 0 141.24 160.43 127.85 o 1 3 0 4139.50 4086.02 99.21 o 2 3 0 165.25 235.92 70.82 o 3 3 0 1105.21 1050.19 84.71 o 4 3 0 2055.52 2111.69 93.39 o 5 3 0 572.03 456.09 98.22 o 6 3 0 62.87 -50.48 119.20 o 7 3 0 552.11 546.50 109.62 o 8 3 0 430.41 281.42 113.93 o 9 3 0 138.89 224.44 119.96 o 10 3 0 107.69 80.27 145.77 o 11 3 0 251.94 171.59 147.21 o 12 3 0 1.35 -114.75 149.36 o 0 4 0 1466.18 1304.42 106.61 o 1 4 0 654.18 603.95 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3485.61 3508.82 115.76 o -3 1 1 16608.01 17806.10 369.22 o -2 1 1 1394.13 1373.88 107.20 o -1 1 1 13262.95 12276.21 270.27 o 0 1 1 37.49 115.25 84.68 o 1 1 1 21031.01 21060.79 401.26 o 2 1 1 6068.40 6154.59 160.69 o 3 1 1 8157.86 8062.37 218.57 o 4 1 1 1989.65 1901.35 111.25 o 5 1 1 1561.18 1745.91 132.71 o 6 1 1 3961.07 3940.24 174.93 o 7 1 1 54.25 50.40 110.67 o 8 1 1 1071.76 1268.67 142.16 o 9 1 1 1295.38 1328.55 146.99 o 10 1 1 18.70 0.01 160.50 o 11 1 1 612.72 716.81 163.41 o 12 1 1 34.45 -24.77 176.05 o 13 1 1 92.99 27.14 144.37 o -13 2 1 10.84 -34.85 150.39 o -12 2 1 242.47 137.34 149.48 o -11 2 1 93.01 42.51 148.43 o -10 2 1 775.31 766.65 131.32 o -9 2 1 1640.08 1762.92 127.51 o -8 2 1 102.37 142.32 114.25 o -7 2 1 7270.50 7002.07 337.93 o -6 2 1 69.22 102.60 100.99 o -5 2 1 9714.10 9419.44 320.99 o -4 2 1 10770.12 10875.62 211.06 o -3 2 1 9902.29 10153.87 215.27 o -2 2 1 4982.47 4881.68 98.18 o -1 2 1 385.15 385.22 89.27 o 0 2 1 36150.74 34572.86 527.36 o 1 2 1 726.71 763.26 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4171.42 4135.31 85.10 o 0 5 1 143.93 124.58 81.38 o 1 5 1 55.66 21.37 86.09 o 2 5 1 205.81 137.58 86.67 o 3 5 1 5.76 -8.86 81.75 o 4 5 1 2359.14 2336.82 97.76 o 5 5 1 15.35 -46.70 83.02 o 6 5 1 544.84 316.12 99.09 o 7 5 1 4.02 -13.42 94.40 o 8 5 1 73.10 30.10 107.44 o -5 6 1 30.32 30.09 100.59 o -4 6 1 38.90 57.03 103.68 o -3 6 1 231.39 318.56 83.10 o -2 6 1 183.61 349.30 90.75 o -1 6 1 16.39 10.02 90.43 o 0 6 1 0.19 56.77 110.91 o 1 6 1 4.08 76.48 98.69 o 2 6 1 414.27 416.82 94.54 o 3 6 1 315.78 373.40 94.75 o 4 6 1 0.10 -29.88 102.91 o 5 6 1 79.51 56.94 116.98 o -14 0 2 7.57 46.37 287.58 o -13 0 2 6.06 -80.82 215.99 o -12 0 2 103.80 -7.34 171.98 o -11 0 2 118.00 126.79 146.70 o -10 0 2 2391.92 2113.71 169.59 o -9 0 2 2.48 -8.02 153.86 o -8 0 2 2416.14 1998.97 170.53 o -7 0 2 417.36 482.36 141.99 o -6 0 2 6872.68 6723.95 393.21 o -5 0 2 23795.51 20883.45 645.98 o -4 0 2 3158.86 3249.37 254.77 o -3 0 2 15905.01 16656.37 361.25 o -2 0 2 1795.84 1626.26 287.10 o -1 0 2 10084.73 2959.49 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