#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202728.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_2202728_Fobs loop_ _publ_author_name 'Kraatz, Heinz-Bernhard' 'Sutherland, Todd C.' 'Appoh, Francis E.' _publ_section_title ; N-Ferrocenoyl-labelled glutamate diethyl ester ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1174 _journal_page_last m1175 _journal_volume 59 _journal_year 2003 _space_group_IT_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.4140 _cell_length_b 11.4140 _cell_length_c 26.7688 _exptl_crystal_F_000 1308.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file lh6135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sas0327 in P3(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 522.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z-1/3' loop_ _refln_index_h _refln_index_k _refln_index_l 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62.57 56.95 12.87 o 1 2 -31 74.38 77.25 15.38 o 2 2 -31 35.34 38.34 25.33 o -5 3 -31 140.19 156.30 26.01 o -4 3 -31 229.93 241.79 29.63 o -3 3 -31 5.59 -0.57 11.20 o -2 3 -31 165.77 160.46 16.92 o -1 3 -31 200.94 203.92 18.75 o 0 3 -31 26.01 27.37 10.81 o 1 3 -31 200.13 227.08 16.67 o 2 3 -31 32.04 41.94 11.65 o -5 4 -31 147.53 113.09 24.88 o -4 4 -31 29.76 32.34 16.06 o -3 4 -31 269.16 287.47 17.67 o -2 4 -31 286.88 283.31 17.67 o -1 4 -31 46.65 26.10 10.23 o 0 4 -31 183.97 191.93 15.85 o 1 4 -31 67.39 66.36 24.76 o -4 5 -31 195.54 229.36 16.47 o -3 5 -31 69.60 61.57 11.75 o -2 5 -31 67.50 68.50 12.19 o -1 5 -31 6.60 32.18 11.45 o 0 0 -30 597.72 568.63 41.39 o -1 1 -30 72.61 94.87 11.49 o 0 1 -30 206.53 185.48 14.01 o 1 1 -30 44.17 49.95 13.00 o -3 2 -30 219.66 238.50 19.46 o -2 2 -30 44.75 48.61 12.15 o -1 2 -30 39.23 37.21 11.36 o 0 2 -30 84.19 99.81 14.38 o 1 2 -30 38.16 28.93 12.55 o 2 2 -30 316.12 349.89 19.19 o -5 3 -30 16.65 19.75 12.33 o -4 3 -30 15.02 3.17 16.06 o -3 3 -30 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5 -28 154.43 169.30 13.67 o -4 5 -28 118.28 138.84 12.94 o -3 5 -28 8.51 8.87 8.95 o -2 5 -28 157.16 186.39 16.10 o -1 5 -28 27.64 42.03 10.70 o 0 5 -28 148.94 157.48 14.53 o 1 5 -28 75.97 106.76 16.10 o 2 5 -28 111.05 116.86 13.49 o -7 6 -28 89.98 75.44 12.08 o -6 6 -28 18.04 4.86 17.64 o -5 6 -28 102.96 120.49 12.59 o -4 6 -28 103.73 94.96 12.05 o -3 6 -28 162.42 176.86 14.74 o -2 6 -28 469.38 499.46 23.75 o -1 6 -28 49.91 43.68 11.14 o 0 6 -28 192.15 194.93 16.14 o 1 6 -28 30.95 44.07 11.73 o -6 7 -28 33.24 33.24 15.15 o -5 7 -28 92.59 106.02 16.70 o -4 7 -28 2.79 1.24 9.72 o -3 7 -28 5.61 11.28 10.41 o -2 7 -28 163.42 176.83 22.70 o -1 7 -28 46.81 56.81 13.92 o 0 0 -27 527.04 455.99 35.06 o -1 1 -27 63.06 60.01 9.44 o 0 1 -27 68.68 62.89 9.31 o 1 1 -27 63.06 62.66 15.84 o -3 2 -27 163.29 169.63 9.98 o -2 2 -27 246.55 269.45 13.39 o -1 2 -27 24.50 40.34 7.88 o 0 2 -27 302.19 290.78 13.79 o 1 2 -27 42.28 47.37 9.48 o 2 2 -27 76.67 72.56 12.98 o -5 3 -27 169.31 162.49 11.54 o -4 3 -27 134.36 129.46 10.54 o -3 3 -27 550.28 569.12 23.45 o -2 3 -27 152.87 165.86 19.34 o -1 3 -27 443.93 495.99 21.74 o 0 3 -27 436.41 451.72 20.71 o 1 3 -27 359.03 353.94 20.20 o 2 3 -27 333.48 330.58 23.80 o 3 3 -27 46.51 39.01 12.34 o -7 4 -27 120.83 129.22 11.42 o -6 4 -27 47.31 43.06 9.88 o -5 4 -27 155.82 184.43 14.02 o -4 4 -27 220.42 235.53 20.94 o -3 4 -27 1.67 12.95 8.67 o -2 4 -27 272.64 235.26 15.32 o -1 4 -27 50.43 60.00 16.97 o 0 4 -27 12.28 4.40 9.26 o 1 4 -27 146.10 128.38 17.25 o 2 4 -27 241.26 214.02 15.65 o 3 4 -27 70.31 77.87 10.01 o 4 4 -27 10.72 19.02 10.77 o -8 5 -27 301.80 287.21 18.31 o -7 5 -27 67.97 82.72 11.83 o -6 5 -27 169.58 188.23 14.36 o -5 5 -27 198.40 175.85 11.59 o -4 5 -27 0.45 17.08 9.31 o -3 5 -27 403.46 380.17 19.39 o -2 5 -27 160.61 152.29 13.41 o -1 5 -27 155.36 153.16 13.69 o 0 5 -27 471.95 523.33 23.80 o 1 5 -27 307.97 297.63 18.32 o 2 5 -27 254.66 231.54 16.58 o 3 5 -27 50.99 71.34 12.08 o -8 6 -27 10.74 13.48 10.59 o -7 6 -27 51.85 47.07 10.60 o 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5 -25 128.84 107.44 11.53 o -9 6 -25 5.45 7.05 10.08 o -8 6 -25 84.88 102.41 21.37 o -7 6 -25 140.46 142.45 13.09 o -6 6 -25 30.95 43.45 9.90 o -5 6 -25 389.99 397.28 22.69 o -4 6 -25 140.30 146.20 13.08 o -3 6 -25 78.46 85.79 12.97 o -2 6 -25 874.54 845.91 31.72 o -1 6 -25 164.89 156.75 13.51 o 0 6 -25 324.38 310.56 18.32 o 1 6 -25 290.02 320.81 18.45 o 2 6 -25 76.20 83.86 12.03 o 3 6 -25 25.19 33.86 9.44 o -9 7 -25 45.85 45.17 11.52 o -8 7 -25 166.73 152.85 14.07 o -7 7 -25 107.49 107.00 12.95 o -6 7 -25 437.09 424.01 23.28 o -5 7 -25 122.40 138.90 17.43 o -4 7 -25 172.84 169.32 13.95 o -3 7 -25 163.34 163.74 13.89 o -2 7 -25 0.43 2.40 8.95 o -1 7 -25 100.32 85.40 19.54 o 0 7 -25 59.49 77.32 11.96 o 1 7 -25 11.73 27.99 11.11 o 2 7 -25 74.42 51.85 11.95 o -8 8 -25 29.39 30.76 17.49 o -7 8 -25 108.88 133.07 13.35 o -6 8 -25 38.71 44.25 13.96 o -5 8 -25 208.31 224.05 20.95 o -4 8 -25 86.35 98.20 16.07 o -3 8 -25 1.27 -1.01 11.49 o -2 8 -25 34.13 46.00 11.10 o -1 8 -25 30.94 30.74 11.00 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