#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216390.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_2216390_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Nong, Xiu-Ru' 'Yin, Heng' _publ_section_title ; 2,4-Dibromo-6-(4-iodophenyliminomethyl)phenol ; _journal_coeditor_code CV2344 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4640 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.066 _cell_angle_beta 76.541 _cell_angle_gamma 66.203 _cell_length_a 8.0213 _cell_length_b 8.5936 _cell_length_c 11.2896 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file cv2344Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50602B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.12 _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 1 0 0 565.64 495.29 32.36 o 2 0 0 6904.99 5272.35 320.39 o 4 0 0 5.65 2.46 10.27 o 5 0 0 586.88 522.11 44.36 o 6 0 0 39.33 19.62 16.98 o 7 0 0 297.55 290.25 37.90 o 8 0 0 31.71 5.40 16.67 o -8 1 0 169.85 155.70 35.25 o -7 1 0 23.06 -13.72 23.01 o -6 1 0 63.37 46.63 22.89 o -5 1 0 84.16 66.93 20.55 o -4 1 0 649.45 706.36 54.26 o -3 1 0 5181.04 4880.60 301.13 o -2 1 0 324.56 342.11 27.62 o -1 1 0 3166.18 3407.35 208.30 o 0 1 0 998.12 1194.33 73.33 o 1 1 0 22.09 22.82 3.32 o 2 1 0 18593.32 7177.90 433.59 o 3 1 0 897.88 600.98 41.03 o 4 1 0 2829.09 1994.20 126.48 o 5 1 0 348.57 312.45 29.28 o 6 1 0 18.49 14.09 16.49 o 7 1 0 123.41 103.76 17.13 o 8 1 0 28.47 4.98 14.63 o -7 2 0 81.61 72.10 29.53 o -6 2 0 927.37 789.96 65.95 o -5 2 0 512.83 540.32 49.89 o -4 2 0 282.79 287.35 33.53 o -3 2 0 789.72 1043.36 73.08 o -2 2 0 1176.22 1235.24 82.37 o -1 2 0 23382.88 25152.05 1514.53 o 0 2 0 701.99 482.42 34.63 o 1 2 0 29695.53 34634.00 1747.74 o 2 2 0 6702.90 7340.29 599.22 o 3 2 0 2721.01 1357.23 84.83 o 4 2 0 682.68 434.14 32.48 o 5 2 0 404.76 319.41 53.58 o 6 2 0 763.59 713.54 40.74 o 7 2 0 51.85 73.51 19.93 o 8 2 0 9.60 -0.74 17.41 o 9 2 0 38.40 32.48 21.53 o -7 3 0 56.40 34.08 27.01 o -6 3 0 80.08 68.84 28.42 o -5 3 0 61.03 60.41 24.12 o -4 3 0 1325.99 1188.11 86.56 o -3 3 0 97.03 140.20 23.56 o -2 3 0 234.21 239.80 27.56 o -1 3 0 419.31 510.84 51.65 o 0 3 0 569.00 554.69 41.65 o 1 3 0 18593.54 19391.08 997.06 o 2 3 0 17.95 19.42 3.91 o 3 3 0 16467.05 17254.94 1362.64 o 4 3 0 518.89 596.43 49.83 o 5 3 0 881.07 614.08 44.05 o 6 3 0 1.72 12.22 8.80 o 7 3 0 3.33 2.58 14.70 o 8 3 0 172.78 170.10 27.25 o 9 3 0 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712.12 729.88 85.73 o 1 6 0 3.76 -13.93 12.56 o 2 6 0 715.42 744.43 46.61 o 3 6 0 184.90 161.04 23.64 o 4 6 0 3857.64 4155.52 287.51 o 5 6 0 172.21 215.92 25.78 o 6 6 0 842.37 948.18 67.45 o 7 6 0 106.81 113.26 24.92 o 8 6 0 3.43 -9.35 16.06 o 9 6 0 3.51 -12.37 18.70 o -3 7 0 406.68 380.37 49.03 o -2 7 0 745.19 849.94 71.48 o -1 7 0 164.53 149.98 29.41 o 0 7 0 1.87 -1.76 14.96 o 1 7 0 640.96 782.58 93.63 o 2 7 0 15.56 10.62 24.99 o 3 7 0 351.96 276.90 35.35 o 4 7 0 61.77 80.35 21.77 o 5 7 0 243.78 315.53 62.93 o 6 7 0 523.67 771.53 125.34 o 7 7 0 52.21 81.63 23.18 o 8 7 0 331.03 372.69 62.20 o -2 8 0 836.87 823.92 73.76 o -1 8 0 747.57 726.23 64.59 o 0 8 0 192.57 252.48 88.74 o 1 8 0 407.01 673.14 134.05 o 2 8 0 277.92 323.34 90.68 o 3 8 0 412.52 522.36 109.44 o 4 8 0 307.31 279.30 78.38 o 5 8 0 1188.90 970.15 131.10 o 6 8 0 1.43 -52.97 46.14 o 7 8 0 152.06 106.00 66.69 o 8 8 0 0.05 6.15 60.84 o 0 9 0 98.52 343.28 133.93 o 1 9 0 281.81 650.19 142.85 o 2 9 0 35.67 13.78 79.36 o 3 9 0 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1 2988.54 3031.40 197.72 o 4 -5 1 485.02 425.46 45.95 o 5 -5 1 942.80 831.00 73.95 o -9 -4 1 7.44 17.10 16.24 o -8 -4 1 5.07 -0.06 13.96 o -7 -4 1 212.22 181.05 23.99 o -6 -4 1 0.72 -11.22 7.48 o -5 -4 1 2838.72 2372.81 249.49 o -4 -4 1 35.05 65.23 20.12 o -3 -4 1 3542.55 3858.05 164.36 o -2 -4 1 297.24 328.77 17.84 o -1 -4 1 1783.44 1732.00 94.57 o 0 -4 1 699.52 693.12 34.76 o 1 -4 1 2763.91 2624.58 340.29 o 2 -4 1 5269.65 5540.27 342.78 o 3 -4 1 807.01 902.54 68.72 o 4 -4 1 766.26 849.39 69.02 o 5 -4 1 135.24 195.20 35.07 o 6 -4 1 0.32 -31.99 26.70 o -9 -3 1 20.63 5.17 17.23 o -8 -3 1 117.77 116.82 22.82 o -7 -3 1 195.94 138.75 32.76 o -6 -3 1 482.89 505.56 44.97 o -5 -3 1 436.33 214.76 21.53 o -4 -3 1 2241.62 2335.67 120.02 o -3 -3 1 5755.78 6239.90 399.96 o -2 -3 1 0.81 1.13 4.46 o -1 -3 1 8720.78 9125.92 655.94 o 0 -3 1 27.40 33.56 5.61 o 1 -3 1 4366.31 5369.26 276.62 o 2 -3 1 3774.42 4523.48 280.03 o 3 -3 1 2841.64 2927.44 187.32 o 4 -3 1 5710.55 5760.57 360.01 o 5 -3 1 314.22 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110.80 76.59 o 2 10 1 0.23 19.01 92.03 o 3 10 1 37.29 44.05 92.22 o 4 10 1 608.91 657.70 121.56 o 5 10 1 123.01 81.51 73.70 o -4 -10 2 264.35 291.41 115.10 o -3 -10 2 82.30 148.26 110.12 o -6 -9 2 290.31 336.45 104.58 o -5 -9 2 87.18 105.87 78.56 o -4 -9 2 329.14 349.73 110.86 o -3 -9 2 62.04 49.40 80.77 o -2 -9 2 527.29 913.37 170.53 o -1 -9 2 22.34 1.97 97.32 o 0 -9 2 173.22 210.73 92.34 o -7 -8 2 1.25 80.41 70.69 o -6 -8 2 46.94 21.16 56.47 o -5 -8 2 132.03 105.14 71.98 o -4 -8 2 852.33 840.66 134.36 o -3 -8 2 1229.92 1282.61 180.19 o -2 -8 2 601.12 1029.95 171.70 o -1 -8 2 776.29 777.60 59.43 o 0 -8 2 79.93 84.14 31.41 o 1 -8 2 19.03 -24.12 19.50 o 2 -8 2 5.19 -33.13 22.09 o -8 -7 2 9.84 -44.29 54.38 o -7 -7 2 25.76 69.39 55.12 o -6 -7 2 58.44 16.36 53.40 o -5 -7 2 383.23 431.37 93.94 o -4 -7 2 16.36 -16.98 52.84 o -3 -7 2 477.77 570.53 116.15 o -2 -7 2 592.90 619.30 43.45 o -1 -7 2 3572.54 3279.94 206.21 o 0 -7 2 176.30 179.73 89.79 o 1 -7 2 1400.03 1223.67 87.60 o 2 -7 2 403.86 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