#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/68/2226851.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_2226851_Fobs loop_ _publ_author_name 'Rizzoli, Corrado' 'Astolfi, Paola' 'Marku, Elda' 'Greci, Lucedio' _publ_section_title ; 3-Benzyl-3-hydroxy-2-phenyl-3H-indole 1-oxide ; _journal_coeditor_code EZ2222 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1986 _journal_page_last o1987 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.773 _cell_angle_beta 88.882 _cell_angle_gamma 88.635 _cell_length_a 11.6350 _cell_length_b 11.9710 _cell_length_c 12.0630 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8315 _[local]_cod_data_source_file ez2222Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LU20 - P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.44 _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 7.04 4.16 0.17 o 2 0 0 226.44 200.14 0.98 o 3 0 0 255.19 195.91 1.20 o 4 0 0 1291.10 1163.01 3.45 o 5 0 0 1246.74 1196.66 3.97 o 6 0 0 1159.59 1137.53 4.37 o 7 0 0 5.39 7.66 0.57 o 8 0 0 16.79 15.35 0.77 o 9 0 0 61.14 56.63 1.37 o 10 0 0 100.30 96.60 1.87 o 11 0 0 0.25 0.12 0.60 o 12 0 0 0.11 0.53 0.60 o 13 0 0 0.00 0.00 0.45 o -13 1 0 2.72 2.06 0.50 o -12 1 0 35.39 38.98 1.27 o -11 1 0 12.49 10.67 0.86 o -10 1 0 2.85 1.48 0.69 o -9 1 0 33.24 36.66 1.21 o -8 1 0 107.22 109.91 1.74 o -7 1 0 67.35 60.52 1.19 o -6 1 0 2.75 1.77 0.47 o -5 1 0 907.01 866.18 3.44 o -4 1 0 2142.52 2031.93 4.63 o -3 1 0 2230.28 1954.45 3.89 o -2 1 0 324.46 284.23 1.23 o -1 1 0 15452.98 12911.15 7.59 o 0 1 0 2.42 6.25 0.17 o 1 1 0 14206.42 14024.42 7.79 o 2 1 0 3051.80 2709.90 3.81 o 3 1 0 4551.00 4108.87 5.70 o 4 1 0 6.61 5.78 0.40 o 5 1 0 443.69 416.23 2.38 o 6 1 0 154.39 151.53 1.65 o 7 1 0 39.33 42.65 1.02 o 8 1 0 24.47 17.44 0.86 o 9 1 0 4.12 4.74 0.63 o 10 1 0 2.65 1.83 0.68 o 11 1 0 0.18 0.65 0.60 o 12 1 0 6.77 6.30 0.78 o 13 1 0 7.73 9.98 0.70 o -13 2 0 4.44 6.63 0.60 o -12 2 0 1.84 2.56 0.69 o -11 2 0 39.21 41.88 1.36 o -10 2 0 62.34 56.90 1.54 o -9 2 0 3.26 2.76 0.68 o -8 2 0 281.69 285.77 2.77 o -7 2 0 33.93 37.02 0.99 o -6 2 0 28.92 42.78 0.97 o -5 2 0 560.02 589.44 2.93 o -4 2 0 2551.34 2563.91 5.47 o -3 2 0 1461.90 1349.19 3.45 o -2 2 0 1128.28 1107.32 2.72 o -1 2 0 976.65 920.11 2.18 o 0 2 0 14386.66 15733.30 9.48 o 1 2 0 453.12 446.92 1.50 o 2 2 0 735.49 713.51 2.17 o 3 2 0 744.92 673.58 2.41 o 4 2 0 2114.93 2055.30 4.86 o 5 2 0 224.78 220.83 1.84 o 6 2 0 182.48 206.76 1.96 o 7 2 0 225.37 218.15 2.20 o 8 2 0 99.40 98.65 1.68 o 9 2 0 38.45 40.99 1.28 o 10 2 0 28.69 28.89 1.12 o 11 2 0 27.23 30.63 1.17 o 12 2 0 0.50 0.45 0.61 o 13 2 0 9.26 12.78 0.73 o -13 3 0 2.29 1.08 0.45 o -12 3 0 0.23 0.48 0.58 o -11 3 0 12.51 12.29 0.93 o -10 3 0 189.47 197.65 2.61 o -9 3 0 0.45 0.00 0.60 o -8 3 0 86.62 86.69 1.62 o -7 3 0 57.43 54.05 1.20 o -6 3 0 15.83 14.71 0.70 o -5 3 0 124.62 130.31 1.53 o -4 3 0 83.66 94.89 1.16 o -3 3 0 2315.34 2297.03 4.95 o -2 3 0 34.86 27.29 0.54 o -1 3 0 1678.17 1574.45 3.43 o 0 3 0 63.82 62.12 0.68 o 1 3 0 724.50 771.16 2.38 o 2 3 0 2.24 2.57 0.24 o 3 3 0 2004.76 1948.35 4.53 o 4 3 0 1.21 0.73 0.40 o 5 3 0 967.93 965.52 3.90 o 6 3 0 314.28 335.54 2.56 o 7 3 0 1.74 0.79 0.42 o 8 3 0 350.54 319.73 2.95 o 9 3 0 360.40 357.03 3.33 o 10 3 0 0.00 0.15 0.67 o 11 3 0 7.44 5.58 0.78 o 12 3 0 8.35 8.04 0.75 o 13 3 0 7.03 9.49 0.63 o -13 4 0 2.22 3.36 0.50 o -12 4 0 0.02 0.00 0.55 o -11 4 0 85.75 91.97 1.81 o 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17.70 23.43 0.59 o 2 5 0 97.37 90.03 1.14 o 3 5 0 165.07 180.00 1.67 o 4 5 0 158.18 171.11 1.78 o 5 5 0 41.19 50.49 1.17 o 6 5 0 0.85 0.32 0.50 o 7 5 0 77.89 86.54 1.59 o 8 5 0 129.69 130.39 2.05 o 9 5 0 50.14 41.59 1.33 o 10 5 0 0.57 2.56 0.78 o 11 5 0 1.40 1.94 0.63 o 12 5 0 0.47 0.65 0.52 o 13 5 0 8.79 9.23 0.56 o -12 6 0 4.64 5.94 0.56 o -11 6 0 3.60 5.11 0.66 o -10 6 0 5.96 6.67 0.74 o -9 6 0 40.73 39.97 1.36 o -8 6 0 70.03 78.73 1.71 o -7 6 0 449.05 454.45 3.67 o -6 6 0 33.19 40.29 1.20 o -5 6 0 179.37 197.02 2.28 o -4 6 0 26.12 23.99 0.88 o -3 6 0 938.42 1002.01 4.33 o -2 6 0 825.73 799.52 3.71 o -1 6 0 708.05 739.81 3.46 o 0 6 0 1.90 1.69 0.33 o 1 6 0 137.20 145.62 1.56 o 2 6 0 584.44 580.02 3.12 o 3 6 0 941.10 976.62 4.24 o 4 6 0 273.03 287.04 2.48 o 5 6 0 356.96 357.15 2.96 o 6 6 0 114.69 112.02 1.80 o 7 6 0 15.37 16.48 0.89 o 8 6 0 86.95 92.67 1.80 o 9 6 0 0.81 0.50 0.66 o 10 6 0 1.06 0.23 0.66 o 11 6 0 9.44 10.35 0.75 o 12 6 0 0.82 0.70 0.48 o -12 7 0 4.30 6.84 0.58 o -11 7 0 1.34 1.81 0.54 o -10 7 0 12.70 12.83 0.83 o -9 7 0 20.62 26.47 1.11 o -8 7 0 246.56 263.02 3.00 o -7 7 0 0.28 0.26 0.67 o -6 7 0 153.81 164.26 2.28 o -5 7 0 158.21 160.43 2.23 o -4 7 0 325.40 333.73 2.89 o -3 7 0 10.30 8.98 0.64 o -2 7 0 824.63 925.79 4.38 o -1 7 0 188.19 183.70 1.94 o 0 7 0 41.45 61.24 1.14 o 1 7 0 0.59 0.30 0.33 o 2 7 0 766.90 813.16 4.08 o 3 7 0 22.32 24.89 0.85 o 4 7 0 488.80 488.60 3.46 o 5 7 0 408.86 386.75 3.24 o 6 7 0 151.38 153.32 2.18 o 7 7 0 126.25 135.11 2.12 o 8 7 0 134.77 132.16 2.17 o 9 7 0 56.36 59.37 1.56 o 10 7 0 9.63 10.60 0.84 o 11 7 0 0.51 0.27 0.49 o 12 7 0 0.04 0.38 0.39 o -11 8 0 4.57 6.15 0.56 o -10 8 0 0.00 0.18 0.48 o -9 8 0 0.82 1.70 0.58 o -8 8 0 0.05 0.73 0.63 o -7 8 0 136.61 133.36 2.15 o -6 8 0 13.72 12.37 0.95 o -5 8 0 20.66 13.42 1.18 o -4 8 0 60.04 66.31 1.51 o -3 8 0 158.83 172.76 2.15 o -2 8 0 249.50 239.36 2.45 o -1 8 0 357.91 385.83 3.05 o 0 8 0 158.05 197.89 2.16 o 1 8 0 452.86 474.08 3.35 o 2 8 0 194.03 201.66 2.24 o 3 8 0 546.77 548.50 3.78 o 4 8 0 7.61 6.84 0.74 o 5 8 0 173.02 163.10 2.35 o 6 8 0 0.03 1.35 0.64 o 7 8 0 0.03 0.00 0.58 o 8 8 0 1.29 4.37 0.67 o 9 8 0 94.33 98.38 1.85 o 10 8 0 0.43 0.00 0.55 o 11 8 0 5.82 6.28 0.60 o -10 9 0 4.20 4.46 0.57 o -9 9 0 18.02 17.14 0.88 o -8 9 0 3.56 3.72 0.63 o -7 9 0 0.47 0.36 0.56 o -6 9 0 43.38 38.72 1.40 o -5 9 0 56.23 52.01 1.64 o -4 9 0 137.00 126.24 2.13 o -3 9 0 29.77 31.07 1.12 o -2 9 0 24.26 22.90 0.92 o -1 9 0 291.92 284.88 2.83 o 0 9 0 13.60 15.65 0.82 o 1 9 0 392.51 379.17 3.27 o 2 9 0 104.12 110.41 1.80 o 3 9 0 6.36 8.27 0.71 o 4 9 0 68.52 63.94 1.61 o 5 9 0 60.18 52.36 1.62 o 6 9 0 14.16 15.93 1.01 o 7 9 0 4.49 4.56 0.66 o 8 9 0 45.34 45.35 1.40 o 9 9 0 22.96 19.03 0.93 o 10 9 0 0.41 0.87 0.48 o 11 9 0 2.16 3.88 0.47 o -9 10 0 0.54 0.96 0.43 o -8 10 0 12.82 16.42 0.85 o -7 10 0 3.99 2.49 0.61 o -6 10 0 144.61 139.24 2.29 o -5 10 0 370.76 375.75 3.68 o -4 10 0 24.10 26.21 1.15 o -3 10 0 5.15 4.96 0.79 o -2 10 0 14.19 11.15 0.75 o -1 10 0 255.60 243.14 2.76 o 0 10 0 20.23 22.41 0.98 o 1 10 0 175.38 164.00 2.28 o 2 10 0 1.75 1.78 0.52 o 3 10 0 48.32 59.35 1.44 o 4 10 0 147.80 155.66 2.37 o 5 10 0 21.11 26.46 1.33 o 6 10 0 4.81 7.53 0.86 o 7 10 0 0.04 0.00 0.54 o 8 10 0 7.52 7.64 0.69 o 9 10 0 9.08 7.70 0.65 o 10 10 0 0.14 0.20 0.38 o -8 11 0 0.29 0.19 0.44 o -7 11 0 6.78 6.80 0.66 o -6 11 0 1.17 1.48 0.65 o -5 11 0 40.10 42.88 1.48 o -4 11 0 86.74 85.63 1.83 o -3 11 0 54.64 57.42 1.53 o -2 11 0 44.07 42.18 1.30 o -1 11 0 6.58 4.65 0.60 o 0 11 0 0.48 0.70 0.54 o 1 11 0 4.33 4.50 0.55 o 2 11 0 18.75 14.76 0.84 o 3 11 0 1.56 1.47 0.58 o 4 11 0 13.89 12.44 0.95 o 5 11 0 29.40 24.89 1.29 o 6 11 0 8.20 7.72 0.74 o 7 11 0 31.28 29.48 1.01 o 8 11 0 0.08 0.36 0.43 o 9 11 0 0.46 0.55 0.35 o -7 12 0 16.22 14.87 0.67 o -6 12 0 9.35 9.85 0.75 o -5 12 0 12.02 12.25 0.97 o -4 12 0 13.70 15.89 0.99 o -3 12 0 1.50 1.46 0.60 o -2 12 0 8.00 7.62 0.65 o -1 12 0 77.42 77.89 1.63 o 0 12 0 38.63 53.20 1.41 o 1 12 0 38.21 38.75 1.20 o 2 12 0 27.87 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