#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200450.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_2200450_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' 'Dey, Satyajit' 'Mal, Dipakranjan' 'Nigam, Gur Dayal' _publ_section_title ; 2-Bromobenz[a]anthracene-5,6,7,12-tetraone-5-dimethylketal ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o825 _journal_page_last o826 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.415 _cell_angle_beta 78.835 _cell_angle_gamma 81.192 _cell_length_a 7.7414 _cell_length_b 10.3084 _cell_length_c 10.9583 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7501 _[local]_cod_data_source_file ci6048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'GG1073 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.57 _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 54.34 44.38 2.49 o 2 0 0 1875.91 1592.02 67.55 o 3 0 0 287.23 261.49 19.62 o 4 0 0 10.55 7.60 3.79 o 5 0 0 19.58 16.03 5.09 o 6 0 0 223.36 215.81 18.62 o 7 0 0 104.81 103.92 27.42 o 8 0 0 133.48 154.64 29.50 o -9 1 0 2.05 2.00 14.94 o -8 1 0 28.01 41.70 24.00 o -7 1 0 68.71 69.83 22.38 o -6 1 0 317.25 297.24 24.96 o -5 1 0 477.48 475.18 26.45 o -4 1 0 3712.31 3393.80 167.45 o -3 1 0 407.53 321.66 22.10 o -2 1 0 1852.35 1617.26 92.88 o -1 1 0 2478.75 1557.39 209.66 o 0 1 0 6019.63 6358.86 255.89 o 1 1 0 346.02 286.44 17.57 o 2 1 0 2172.83 1677.73 128.53 o 3 1 0 2055.98 1986.98 98.46 o 4 1 0 17.21 15.24 3.94 o 5 1 0 6.94 7.25 4.18 o 6 1 0 61.25 58.82 10.90 o 7 1 0 310.56 368.17 36.95 o 8 1 0 173.94 174.32 24.74 o 9 1 0 10.10 24.41 23.02 o 10 1 0 26.03 15.49 21.64 o -9 2 0 20.94 7.13 20.83 o -8 2 0 12.09 17.97 19.38 o -7 2 0 32.09 31.40 18.05 o -6 2 0 826.24 926.78 92.01 o -5 2 0 109.47 92.45 8.55 o -4 2 0 2583.66 2611.36 129.62 o -3 2 0 224.98 180.32 11.29 o -2 2 0 645.61 555.95 26.88 o -1 2 0 687.27 438.43 142.44 o 0 2 0 96.97 117.54 8.54 o 1 2 0 2586.23 2810.67 161.44 o 2 2 0 88.32 82.12 11.68 o 3 2 0 1351.65 1040.86 52.30 o 4 2 0 556.87 503.83 26.40 o 5 2 0 9.19 13.00 3.84 o 6 2 0 75.34 76.76 11.71 o 7 2 0 433.78 467.32 35.49 o 8 2 0 53.93 68.69 14.25 o 9 2 0 27.07 40.88 27.17 o 10 2 0 110.21 113.83 33.06 o -9 3 0 40.66 66.52 29.16 o -8 3 0 1.07 7.77 18.77 o -7 3 0 19.08 18.33 16.40 o -6 3 0 18.30 32.03 11.95 o -5 3 0 18.74 21.36 8.97 o -4 3 0 777.20 669.69 35.03 o -3 3 0 1850.15 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5 12 0 123.46 167.47 37.28 o 0 13 0 2.70 -0.44 17.16 o 1 13 0 120.47 84.08 24.32 o 2 13 0 2.45 8.70 20.65 o -4 -12 1 12.71 18.42 26.36 o -2 -12 1 88.47 81.64 25.06 o -1 -12 1 3.14 8.24 15.70 o 0 -12 1 33.41 38.09 22.14 o 1 -12 1 45.47 34.71 23.03 o 2 -12 1 0.84 10.87 21.10 o -6 -11 1 63.97 64.69 26.19 o -5 -11 1 1.73 -4.42 16.35 o -4 -11 1 16.90 7.42 18.32 o -3 -11 1 16.30 20.50 20.25 o -2 -11 1 8.60 19.27 17.26 o -1 -11 1 283.20 284.49 38.95 o 0 -11 1 195.50 182.48 30.33 o 1 -11 1 47.95 28.46 17.23 o 2 -11 1 27.09 -5.02 18.54 o 3 -11 1 0.28 -3.09 22.08 o 4 -11 1 16.26 25.00 28.54 o -6 -10 1 61.86 76.00 29.76 o -5 -10 1 26.10 32.76 22.02 o -4 -10 1 19.50 47.04 25.02 o -3 -10 1 1.30 10.52 10.03 o -2 -10 1 107.19 119.72 31.18 o -1 -10 1 105.32 122.33 24.79 o 0 -10 1 351.55 314.77 39.64 o 1 -10 1 305.18 296.40 38.85 o 2 -10 1 76.76 61.42 21.48 o 3 -10 1 41.73 16.42 21.08 o 4 -10 1 0.16 4.91 21.65 o 5 -10 1 52.84 65.92 25.60 o -7 -9 1 32.10 23.47 19.98 o -6 -9 1 2.91 -3.31 15.29 o -5 -9 1 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