#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209336.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_2209336_Fobs loop_ _publ_author_name 'Li, Jiang-Tao' 'Wang, Jing-Kang' 'Zhou, Li-Na' _publ_section_title ; N-(2-Bromothiazol-5-ylmethyl)phthalimide ; _journal_coeditor_code WK2010 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2327 _journal_page_last o2328 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.160 _cell_angle_beta 93.790 _cell_angle_gamma 96.410 _cell_length_a 7.3539 _cell_length_b 8.6315 _cell_length_c 9.7940 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file wk2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.72 _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' 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 5570.97 5746.92 190.10 o 3 0 0 2726.41 2892.83 72.36 o 4 0 0 523.07 528.21 7.07 o 5 0 0 881.22 883.06 22.81 o 6 0 0 0.71 1.67 1.19 o 7 0 0 198.03 207.64 9.13 o 8 0 0 434.82 446.08 17.36 o -8 1 0 466.35 493.50 19.27 o -7 1 0 11.99 14.52 1.44 o -6 1 0 10.23 10.85 1.50 o -5 1 0 1848.72 2003.91 47.65 o -4 1 0 633.73 631.48 17.78 o -3 1 0 1731.58 1664.36 24.59 o -2 1 0 100.46 88.17 1.80 o -1 1 0 2176.46 2233.29 48.15 o 1 1 0 6.48 9.28 0.98 o 2 1 0 608.03 613.21 9.13 o 3 1 0 3205.35 3296.54 87.94 o 4 1 0 888.89 930.82 30.86 o 5 1 0 1928.93 1894.34 36.92 o 6 1 0 262.01 268.09 5.16 o 7 1 0 283.37 289.77 12.69 o 8 1 0 667.39 670.38 36.21 o -8 2 0 371.89 398.34 11.52 o -7 2 0 649.59 686.62 17.51 o -6 2 0 68.46 74.54 3.69 o -5 2 0 521.81 529.17 15.38 o -4 2 0 12.52 10.66 1.15 o -3 2 0 2013.64 2021.99 36.91 o -2 2 0 675.36 674.27 11.26 o -1 2 0 12.56 14.64 1.21 o 0 2 0 1328.11 1280.88 24.92 o 1 2 0 114.19 122.76 2.90 o 2 2 0 749.12 755.02 11.62 o 3 2 0 688.33 689.87 16.07 o 4 2 0 2.16 0.00 0.89 o 5 2 0 3113.47 2886.53 82.33 o 6 2 0 3.44 3.49 1.03 o 7 2 0 45.04 47.96 4.42 o 8 2 0 433.86 430.39 23.30 o -8 3 0 254.63 254.62 19.18 o -7 3 0 1067.76 1054.04 37.08 o -6 3 0 544.59 547.31 13.37 o -5 3 0 462.27 432.11 7.03 o -4 3 0 751.75 704.62 10.84 o -3 3 0 1355.51 1282.19 26.31 o -2 3 0 37.15 29.19 1.65 o -1 3 0 223.33 249.29 4.70 o 0 3 0 4553.78 4707.46 148.36 o 1 3 0 758.50 749.11 19.07 o 2 3 0 1394.79 1331.43 27.10 o 3 3 0 1318.56 1353.67 27.92 o 4 3 0 153.60 146.58 3.70 o 5 3 0 2276.96 2272.12 86.54 o 6 3 0 7.71 6.01 1.30 o 7 3 0 321.87 317.56 18.04 o 8 3 0 312.93 289.11 15.76 o -8 4 0 3.16 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616.21 630.66 18.77 o -1 6 0 586.42 575.68 23.78 o 0 6 0 112.69 106.53 4.27 o 1 6 0 328.13 328.08 8.14 o 2 6 0 816.85 810.39 25.97 o 3 6 0 11.85 11.32 2.09 o 4 6 0 58.05 63.36 4.33 o 5 6 0 497.89 503.50 20.09 o 6 6 0 35.17 29.40 2.12 o -7 7 0 436.81 425.03 25.48 o -6 7 0 5.66 7.23 1.69 o -5 7 0 91.86 92.26 4.67 o -4 7 0 146.40 138.66 7.58 o -3 7 0 104.90 101.14 6.11 o -2 7 0 713.03 706.06 19.99 o -1 7 0 15.69 19.58 3.64 o 0 7 0 632.93 641.42 40.73 o 1 7 0 806.71 842.61 35.71 o 2 7 0 1638.11 1661.80 48.47 o 3 7 0 548.79 570.07 25.23 o 4 7 0 16.75 10.17 3.15 o 5 7 0 349.13 346.79 9.36 o -6 8 0 64.18 60.80 11.93 o -5 8 0 127.99 115.41 10.62 o -4 8 0 1.81 1.62 2.79 o -3 8 0 129.64 123.93 8.99 o -2 8 0 845.37 813.81 28.74 o -1 8 0 292.15 289.26 12.49 o 0 8 0 226.31 233.83 14.82 o 1 8 0 141.75 144.73 7.71 o 2 8 0 73.12 82.98 4.57 o 3 8 0 165.40 170.68 6.35 o 4 8 0 76.62 76.83 4.96 o -4 9 0 9.07 9.63 4.08 o -3 9 0 36.40 34.60 5.14 o -2 9 0 394.94 423.68 16.33 o -1 9 0 119.46 113.12 8.67 o 0 9 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398.18 14.66 o 5 -7 1 559.72 531.24 16.91 o 6 -7 1 103.31 106.30 6.35 o 7 -7 1 33.85 25.97 2.60 o -6 -6 1 10.92 12.55 2.37 o -5 -6 1 491.25 502.71 13.60 o -4 -6 1 674.98 684.15 17.34 o -3 -6 1 225.75 220.69 6.11 o -2 -6 1 1352.38 1375.32 54.76 o -1 -6 1 22.37 17.88 2.21 o 0 -6 1 411.45 403.78 15.51 o 1 -6 1 1245.00 1270.79 31.55 o 2 -6 1 63.89 45.92 7.41 o 3 -6 1 83.09 87.31 4.65 o 4 -6 1 377.13 382.27 14.50 o 5 -6 1 964.15 946.23 19.60 o 6 -6 1 43.67 49.58 6.10 o 7 -6 1 122.42 118.56 7.71 o -7 -5 1 646.05 613.94 19.92 o -6 -5 1 0.93 4.01 1.98 o -5 -5 1 583.28 605.02 25.18 o -4 -5 1 386.16 369.18 20.13 o -3 -5 1 342.03 339.94 10.94 o -2 -5 1 1035.91 990.77 20.97 o -1 -5 1 247.19 290.17 15.60 o 0 -5 1 157.68 160.37 5.49 o 1 -5 1 1333.42 1309.19 33.21 o 2 -5 1 2107.90 2158.45 112.98 o 3 -5 1 560.56 563.55 27.84 o 4 -5 1 126.72 123.87 9.76 o 5 -5 1 472.69 452.11 9.68 o 6 -5 1 318.77 316.56 8.13 o 7 -5 1 161.81 164.13 4.88 o 8 -5 1 479.06 477.27 20.04 o -7 -4 1 1132.07 1043.97 27.68 o -6 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1.94 o 5 4 1 295.68 317.92 14.93 o 6 4 1 233.71 231.67 5.62 o 7 4 1 1.94 0.00 2.94 o -8 5 1 58.63 77.63 9.54 o -7 5 1 167.25 152.57 7.44 o -6 5 1 247.93 235.49 10.15 o -5 5 1 62.00 61.74 4.30 o -4 5 1 1712.20 1832.87 56.02 o -3 5 1 55.96 59.49 11.62 o -2 5 1 364.26 374.78 9.43 o -1 5 1 820.93 801.42 30.39 o 0 5 1 611.89 576.46 16.19 o 1 5 1 1282.33 1318.19 31.35 o 2 5 1 10.50 11.42 2.22 o 3 5 1 546.17 565.32 10.64 o 4 5 1 1.12 2.22 1.66 o 5 5 1 893.38 931.18 42.10 o 6 5 1 6.57 6.03 1.85 o -7 6 1 199.66 189.18 8.05 o -6 6 1 80.88 74.04 3.16 o -5 6 1 27.24 24.55 1.82 o -4 6 1 718.49 701.58 26.26 o -3 6 1 55.96 49.52 4.00 o -2 6 1 402.61 409.79 23.56 o -1 6 1 778.82 749.93 28.24 o 0 6 1 1198.04 1222.81 78.45 o 1 6 1 1070.03 1076.25 30.57 o 2 6 1 401.24 418.99 10.92 o 3 6 1 535.75 538.58 27.46 o 4 6 1 913.68 888.28 18.58 o 5 6 1 804.93 793.90 21.95 o -6 7 1 1.63 0.25 4.10 o -5 7 1 147.66 134.93 10.92 o -4 7 1 511.03 506.53 17.32 o -3 7 1 1244.66 1259.75 36.70 o -2 7 1 22.48 21.73 3.16 o -1 7 1 17.49 16.12 2.76 o 0 7 1 11.36 10.42 3.16 o 1 7 1 63.49 69.15 12.05 o 2 7 1 55.54 56.25 5.36 o 3 7 1 31.39 40.60 8.30 o 4 7 1 134.16 132.20 6.67 o -5 8 1 1.98 6.31 3.76 o -4 8 1 483.44 508.44 19.40 o -3 8 1 91.28 102.23 13.18 o -2 8 1 150.75 159.31 9.96 o -1 8 1 12.20 12.95 3.02 o 0 8 1 381.22 378.17 25.40 o 1 8 1 310.65 315.99 16.63 o 2 8 1 59.14 61.48 3.71 o 3 8 1 14.30 11.07 2.05 o -4 9 1 218.48 223.32 16.99 o -3 9 1 0.62 3.80 7.99 o -2 9 1 489.38 496.41 18.22 o -1 9 1 31.29 37.52 5.60 o 0 9 1 54.04 55.08 7.55 o 1 9 1 328.25 340.30 13.53 o -1 -10 2 108.86 106.81 7.44 o 0 -10 2 1.05 0.00 4.31 o 1 -10 2 145.98 150.91 9.65 o 2 -10 2 108.78 106.10 10.59 o 3 -10 2 618.15 663.34 38.86 o -3 -9 2 28.99 29.26 3.83 o -2 -9 2 59.93 74.89 7.12 o -1 -9 2 186.20 194.95 8.79 o 0 -9 2 171.66 185.94 11.00 o 1 -9 2 259.78 275.07 19.33 o 2 -9 2 126.18 131.40 13.77 o 3 -9 2 435.86 425.34 20.27 o 4 -9 2 126.46 150.01 20.84 o 5 -9 2 51.96 49.68 4.47 o -4 -8 2 486.43 478.82 14.04 o -3 -8 2 17.54 20.70 3.72 o -2 -8 2 124.48 117.70 10.81 o -1 -8 2 1120.56 1110.17 32.98 o 0 -8 2 231.41 226.55 8.90 o 1 -8 2 60.77 65.28 5.11 o 2 -8 2 355.66 332.14 12.02 o 3 -8 2 91.55 100.63 6.57 o 4 -8 2 384.13 389.89 23.06 o 5 -8 2 31.71 27.88 4.02 o 6 -8 2 141.80 127.42 12.84 o -5 -7 2 99.32 105.35 5.95 o -4 -7 2 1549.28 1591.61 51.43 o -3 -7 2 232.84 257.09 15.77 o -2 -7 2 262.30 256.82 11.65 o -1 -7 2 449.12 422.76 18.79 o 0 -7 2 923.43 903.85 23.34 o 1 -7 2 10.27 7.65 3.46 o 2 -7 2 8.90 13.47 3.55 o 3 -7 2 592.99 591.00 17.07 o 4 -7 2 20.93 16.24 3.21 o 5 -7 2 546.56 523.23 17.00 o 6 -7 2 189.38 193.81 7.56 o 7 -7 2 219.62 209.74 10.70 o -6 -6 2 88.22 100.88 7.60 o -5 -6 2 8.14 4.24 2.15 o -4 -6 2 385.22 394.46 17.63 o -3 -6 2 185.23 183.68 7.20 o -2 -6 2 135.66 132.96 5.91 o -1 -6 2 1945.53 1910.22 62.16 o 0 -6 2 1719.15 1709.86 50.80 o 1 -6 2 1411.79 1416.73 42.29 o 2 -6 2 9.19 15.19 2.93 o 3 -6 2 519.10 502.99 17.81 o 4 -6 2 1059.19 1014.45 26.68 o 5 -6 2 260.28 263.44 6.57 o 6 -6 2 23.66 27.67 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