#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/10/2201020.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_2201020_Fobs loop_ _publ_author_name 'Kruszynski, Rafal' 'Wieczorek, Wanda' 'Pietrusiewicz, K. Micha\/l' _publ_section_title ; Racemic benzylphenylphosphine oxide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o390 _journal_page_last o392 _journal_volume 58 _journal_year 2002 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.150 _cell_angle_gamma 90.000 _cell_length_a 12.8170 _cell_length_b 5.7130 _cell_length_c 8.0740 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7984 _[local]_cod_data_source_file bt6118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LL in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.12 _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+1/2' 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 3 0 -10 13.50 10.12 0.25 o 4 0 -10 16.36 11.26 0.26 o 5 0 -10 11.27 7.95 0.23 o 6 0 -10 3.51 2.49 0.10 o 4 1 -10 3.12 2.01 0.10 o 5 1 -10 2.49 1.85 0.08 o -2 1 -9 3.55 2.93 0.12 o -1 1 -9 7.23 5.95 0.18 o 0 1 -9 5.26 4.17 0.15 o 1 1 -9 2.18 1.61 0.13 o 2 1 -9 14.30 12.38 0.32 o 3 1 -9 14.08 10.58 0.31 o 4 1 -9 15.23 12.52 0.33 o 5 1 -9 4.63 4.18 0.15 o 6 1 -9 2.98 3.09 0.15 o 7 1 -9 12.55 10.85 0.30 o 8 1 -9 14.71 11.72 0.35 o 9 1 -9 20.77 16.92 0.39 o 10 1 -9 3.76 2.87 0.11 o -1 2 -9 9.05 7.77 0.20 o 0 2 -9 7.05 6.53 0.19 o 1 2 -9 20.18 16.62 0.38 o 2 2 -9 34.16 29.21 0.51 o 3 2 -9 9.94 9.46 0.27 o 4 2 -9 8.86 7.97 0.25 o 5 2 -9 4.94 4.58 0.16 o 6 2 -9 9.62 8.53 0.25 o 7 2 -9 9.22 8.19 0.24 o 8 2 -9 3.18 2.88 0.12 o 9 2 -9 22.62 19.22 0.35 o 2 3 -9 2.33 1.77 0.10 o 3 3 -9 3.91 3.80 0.12 o 4 3 -9 4.15 3.42 0.12 o 5 3 -9 6.61 5.70 0.18 o 6 3 -9 6.34 5.93 0.17 o -5 0 -8 5.63 4.21 0.15 o -4 0 -8 10.19 7.53 0.21 o -3 0 -8 11.81 8.46 0.24 o -2 0 -8 5.05 3.78 0.17 o -1 0 -8 17.03 13.22 0.39 o 0 0 -8 49.31 34.48 0.70 o 1 0 -8 35.36 28.87 0.67 o 2 0 -8 41.80 32.95 0.72 o 3 0 -8 115.95 95.77 1.20 o 4 0 -8 94.52 80.60 1.10 o 5 0 -8 16.65 14.09 0.43 o 6 0 -8 28.50 25.97 0.64 o 7 0 -8 46.86 40.61 0.76 o 8 0 -8 73.33 64.01 0.94 o 9 0 -8 61.00 57.23 0.87 o 10 0 -8 17.78 18.19 0.48 o 11 0 -8 35.61 27.63 0.52 o 12 0 -8 9.96 8.67 0.24 o -5 1 -8 6.12 4.57 0.15 o -4 1 -8 4.68 3.48 0.15 o -3 1 -8 7.04 5.68 0.19 o -2 1 -8 13.69 10.65 0.30 o -1 1 -8 5.96 5.10 0.19 o 0 1 -8 13.18 11.19 0.33 o 1 1 -8 29.20 24.35 0.60 o 2 1 -8 16.23 13.58 0.41 o 3 1 -8 14.81 13.93 0.43 o 4 1 -8 25.79 24.86 0.62 o 5 1 -8 13.05 12.36 0.39 o 6 1 -8 17.49 19.92 0.55 o 7 1 -8 9.65 8.77 0.25 o 8 1 -8 19.20 19.88 0.53 o 9 1 -8 51.01 54.58 0.83 o 10 1 -8 8.97 8.02 0.26 o 11 1 -8 1.67 1.32 0.10 o 12 1 -8 13.11 12.64 0.31 o -4 2 -8 2.39 2.08 0.12 o -3 2 -8 0.89 0.89 0.10 o -2 2 -8 0.31 0.37 0.09 o -1 2 -8 3.77 3.00 0.15 o 0 2 -8 12.41 10.45 0.31 o 1 2 -8 11.66 10.09 0.31 o 2 2 -8 27.68 24.93 0.57 o 3 2 -8 2.42 2.44 0.15 o 4 2 -8 0.92 1.02 0.13 o 5 2 -8 0.76 0.72 0.11 o 6 2 -8 1.31 1.42 0.14 o 7 2 -8 8.31 7.38 0.22 o 8 2 -8 0.57 0.95 0.11 o 9 2 -8 0.02 0.06 0.09 o 10 2 -8 0.22 0.05 0.09 o 11 2 -8 0.39 0.31 0.07 o -3 3 -8 6.43 5.55 0.16 o -2 3 -8 3.57 4.22 0.14 o -1 3 -8 7.63 7.63 0.24 o 0 3 -8 26.63 22.67 0.50 o 1 3 -8 15.02 14.54 0.40 o 2 3 -8 6.26 5.80 0.19 o 3 3 -8 12.83 12.72 0.34 o 4 3 -8 12.09 12.07 0.33 o 5 3 -8 4.56 5.17 0.18 o 6 3 -8 9.17 9.08 0.27 o 7 3 -8 11.13 11.57 0.31 o 8 3 -8 16.78 16.74 0.40 o 9 3 -8 20.22 17.26 0.38 o 10 3 -8 11.83 11.00 0.28 o 0 4 -8 14.59 11.55 0.26 o 1 4 -8 9.94 9.50 0.26 o 2 4 -8 6.84 7.86 0.22 o 3 4 -8 8.73 7.69 0.22 o 4 4 -8 13.37 12.27 0.31 o 5 4 -8 28.07 26.04 0.44 o 6 4 -8 14.83 13.93 0.33 o 7 4 -8 7.20 6.65 0.19 o -7 1 -7 9.87 7.98 0.23 o -6 1 -7 8.17 6.97 0.21 o -5 1 -7 5.21 4.23 0.19 o -4 1 -7 19.16 15.86 0.44 o -3 1 -7 5.54 4.59 0.21 o -2 1 -7 2.11 1.99 0.16 o -1 1 -7 24.86 20.37 0.58 o 0 1 -7 36.50 29.42 0.69 o 1 1 -7 57.63 53.03 0.91 o 2 1 -7 52.60 44.57 0.85 o 3 1 -7 66.69 60.93 0.98 o 4 1 -7 14.83 13.56 0.38 o 5 1 -7 4.69 3.83 0.20 o 6 1 -7 25.04 23.96 0.65 o 7 1 -7 22.41 21.72 0.62 o 8 1 -7 25.93 27.02 0.68 o 9 1 -7 2.03 2.23 0.17 o 10 1 -7 58.66 62.77 0.95 o 11 1 -7 12.25 11.79 0.34 o 12 1 -7 2.76 3.16 0.14 o 13 1 -7 8.21 7.83 0.23 o 14 1 -7 1.10 0.90 0.07 o -7 2 -7 6.74 5.43 0.16 o -6 2 -7 19.48 17.40 0.40 o -5 2 -7 26.52 23.02 0.52 o -4 2 -7 18.45 15.63 0.41 o -3 2 -7 21.74 19.85 0.55 o -2 2 -7 16.16 14.25 0.41 o -1 2 -7 31.24 29.65 0.67 o 0 2 -7 59.37 51.98 0.88 o 1 2 -7 27.34 23.66 0.63 o 2 2 -7 9.64 9.08 0.27 o 3 2 -7 48.89 50.60 0.89 o 4 2 -7 24.83 23.23 0.63 o 5 2 -7 14.39 14.12 0.43 o 6 2 -7 31.11 31.78 0.73 o 7 2 -7 29.02 32.02 0.74 o 8 2 -7 46.72 49.55 0.88 o 9 2 -7 41.44 45.34 0.81 o 10 2 -7 8.92 10.00 0.27 o 11 2 -7 7.93 9.39 0.30 o 12 2 -7 8.92 10.30 0.28 o 13 2 -7 4.83 4.42 0.14 o -5 3 -7 5.00 4.43 0.15 o -4 3 -7 4.57 4.27 0.16 o -3 3 -7 8.21 7.64 0.23 o -2 3 -7 5.63 5.63 0.20 o -1 3 -7 37.27 32.85 0.66 o 0 3 -7 32.79 28.97 0.66 o 1 3 -7 24.18 19.97 0.55 o 2 3 -7 0.32 1.09 0.15 o 3 3 -7 47.93 42.98 0.80 o 4 3 -7 18.32 17.62 0.47 o 5 3 -7 8.88 9.31 0.29 o 6 3 -7 3.51 3.73 0.20 o 7 3 -7 12.28 12.58 0.35 o 8 3 -7 10.04 10.37 0.31 o 9 3 -7 5.07 5.46 0.19 o 10 3 -7 10.57 12.21 0.36 o 11 3 -7 3.66 4.26 0.15 o 12 3 -7 1.45 1.33 0.09 o -3 4 -7 0.18 0.17 0.07 o -2 4 -7 1.15 1.18 0.11 o -1 4 -7 5.42 4.62 0.16 o 0 4 -7 8.26 7.04 0.21 o 1 4 -7 0.59 0.69 0.11 o 2 4 -7 0.44 0.43 0.11 o 3 4 -7 6.08 5.25 0.19 o 4 4 -7 1.03 1.16 0.12 o 5 4 -7 0.52 0.39 0.10 o 6 4 -7 0.34 0.43 0.10 o 7 4 -7 0.90 0.96 0.10 o 8 4 -7 6.28 5.91 0.18 o 9 4 -7 4.54 3.91 0.14 o 10 4 -7 2.69 2.69 0.11 o 1 5 -7 16.32 13.84 0.29 o 2 5 -7 8.09 7.00 0.20 o 3 5 -7 1.16 1.02 0.09 o 4 5 -7 7.76 6.55 0.19 o 5 5 -7 12.41 10.99 0.28 o -9 0 -6 16.97 13.64 0.37 o -8 0 -6 24.15 18.51 0.49 o -7 0 -6 15.68 13.08 0.40 o -6 0 -6 49.00 36.65 0.76 o -5 0 -6 41.35 31.94 0.72 o -4 0 -6 70.25 53.66 0.93 o -3 0 -6 4.33 3.31 0.18 o -2 0 -6 73.54 55.39 0.89 o -1 0 -6 339.79 253.80 1.87 o 0 0 -6 155.64 116.41 1.24 o 1 0 -6 111.00 87.62 1.07 o 2 0 -6 283.15 233.69 1.71 o 3 0 -6 270.39 232.06 1.74 o 4 0 -6 110.37 106.42 1.21 o 5 0 -6 100.11 97.25 1.18 o 6 0 -6 91.92 86.33 1.14 o 7 0 -6 133.19 133.30 1.44 o 8 0 -6 77.87 77.14 1.12 o 9 0 -6 129.84 146.22 1.54 o 10 0 -6 380.00 413.09 2.54 o 11 0 -6 15.54 17.34 0.47 o 12 0 -6 20.04 19.97 0.52 o 13 0 -6 46.98 49.02 0.73 o 14 0 -6 17.19 20.49 0.41 o 15 0 -6 36.00 37.65 0.46 o -9 1 -6 4.88 3.78 0.15 o -8 1 -6 1.67 1.67 0.13 o -7 1 -6 9.68 7.89 0.25 o -6 1 -6 34.63 28.44 0.68 o -5 1 -6 21.80 17.76 0.48 o -4 1 -6 12.49 10.00 0.28 o -3 1 -6 20.61 17.18 0.45 o -2 1 -6 16.38 12.73 0.39 o -1 1 -6 28.16 22.32 0.59 o 0 1 -6 78.27 64.62 0.94 o 1 1 -6 101.36 97.05 1.13 o 2 1 -6 35.10 30.17 0.66 o 3 1 -6 61.71 60.18 0.91 o 4 1 -6 107.56 105.32 1.20 o 5 1 -6 89.71 92.04 1.15 o 6 1 -6 60.13 68.67 1.04 o 7 1 -6 52.73 57.60 0.97 o 8 1 -6 54.49 61.13 1.00 o 9 1 -6 61.74 63.47 1.02 o 10 1 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-6 9.07 9.54 0.29 o 5 3 -6 19.94 22.11 0.65 o 6 3 -6 78.61 87.82 1.22 o 7 3 -6 65.67 72.43 1.11 o 8 3 -6 59.23 62.64 1.01 o 9 3 -6 23.06 23.50 0.61 o 10 3 -6 11.32 12.83 0.38 o 11 3 -6 9.74 10.97 0.31 o 12 3 -6 3.47 3.91 0.14 o 13 3 -6 4.51 4.30 0.12 o -6 4 -6 9.98 8.56 0.25 o -5 4 -6 2.17 2.38 0.13 o -4 4 -6 4.74 4.63 0.17 o -3 4 -6 37.07 32.28 0.62 o -2 4 -6 33.78 28.66 0.61 o -1 4 -6 33.69 30.03 0.64 o 0 4 -6 16.93 16.99 0.49 o 1 4 -6 25.64 23.03 0.60 o 2 4 -6 47.73 43.39 0.81 o 3 4 -6 47.28 44.01 0.83 o 4 4 -6 51.31 49.05 0.87 o 5 4 -6 26.29 28.68 0.68 o 6 4 -6 36.09 36.19 0.75 o 7 4 -6 35.03 34.81 0.71 o 8 4 -6 20.35 22.14 0.54 o 9 4 -6 27.13 27.59 0.57 o 10 4 -6 17.32 15.60 0.39 o 11 4 -6 11.03 11.06 0.29 o -3 5 -6 2.60 2.19 0.10 o -2 5 -6 6.23 5.23 0.15 o -1 5 -6 12.96 12.35 0.33 o 0 5 -6 8.48 8.26 0.25 o 1 5 -6 7.14 6.35 0.20 o 2 5 -6 7.67 7.53 0.23 o 3 5 -6 6.16 6.14 0.19 o 4 5 -6 4.29 4.22 0.16 o 5 5 -6 5.90 5.49 0.18 o 6 5 -6 17.86 17.82 0.43 o 7 5 -6 4.72 4.33 0.16 o 8 5 -6 2.16 1.83 0.11 o -11 1 -5 1.03 0.68 0.09 o -10 1 -5 9.53 7.97 0.24 o -9 1 -5 13.46 9.94 0.28 o -8 1 -5 1.83 1.43 0.15 o -7 1 -5 40.05 31.37 0.73 o -6 1 -5 27.90 23.69 0.63 o -5 1 -5 58.90 46.27 0.85 o -4 1 -5 24.34 17.42 0.45 o -3 1 -5 4.49 3.66 0.17 o -2 1 -5 94.36 71.49 0.92 o -1 1 -5 81.50 64.68 0.86 o 0 1 -5 148.60 130.10 1.16 o 1 1 -5 107.66 91.46 0.97 o 2 1 -5 29.60 25.34 0.52 o 3 1 -5 5.07 3.05 0.14 o 4 1 -5 123.60 150.09 1.31 o 5 1 -5 15.61 13.06 0.37 o 6 1 -5 30.45 30.85 0.65 o 7 1 -5 40.56 46.38 0.80 o 8 1 -5 14.28 16.72 0.46 o 9 1 -5 193.56 211.22 1.82 o 10 1 -5 76.65 88.45 1.17 o 11 1 -5 3.19 3.09 0.18 o 12 1 -5 16.96 20.69 0.54 o 13 1 -5 6.16 7.55 0.23 o 14 1 -5 10.34 13.00 0.37 o 15 1 -5 11.95 13.32 0.30 o -10 2 -5 12.31 10.84 0.31 o -9 2 -5 10.84 10.10 0.31 o -8 2 -5 10.78 9.15 0.28 o -7 2 -5 72.15 62.05 0.96 o -6 2 -5 68.92 60.52 0.99 o -5 2 -5 31.31 25.93 0.66 o -4 2 -5 23.33 20.65 0.58 o -3 2 -5 41.77 35.46 0.71 o -2 2 -5 45.94 38.94 0.73 o -1 2 -5 81.50 73.86 0.96 o 0 2 -5 201.73 174.81 1.45 o 1 2 -5 149.61 136.14 1.28 o 2 2 -5 28.41 26.50 0.58 o 3 2 -5 78.23 77.94 0.99 o 4 2 -5 53.03 58.33 0.87 o 5 2 -5 73.08 76.07 1.02 o 6 2 -5 103.11 117.09 1.30 o 7 2 -5 21.75 24.43 0.62 o 8 2 -5 28.54 26.53 0.66 o 9 2 -5 48.45 54.43 0.94 o 10 2 -5 6.84 7.13 0.25 o 11 2 -5 27.50 29.10 0.66 o 12 2 -5 19.25 20.84 0.53 o 13 2 -5 11.25 13.77 0.39 o 14 2 -5 9.89 11.30 0.31 o -9 3 -5 6.56 6.26 0.20 o -8 3 -5 3.50 3.42 0.16 o -7 3 -5 10.54 8.52 0.24 o -6 3 -5 16.02 14.33 0.40 o -5 3 -5 3.43 3.73 0.18 o -4 3 -5 17.59 16.38 0.45 o -3 3 -5 30.74 27.82 0.66 o -2 3 -5 36.63 32.10 0.69 o -1 3 -5 51.37 48.93 0.86 o 0 3 -5 33.01 26.05 0.65 o 1 3 -5 34.19 33.46 0.71 o 2 3 -5 118.33 114.62 1.28 o 3 3 -5 26.13 25.44 0.64 o 4 3 -5 21.68 21.58 0.62 o 5 3 -5 10.12 9.79 0.28 o 6 3 -5 32.86 33.75 0.76 o 7 3 -5 5.83 6.44 0.25 o 8 3 -5 2.58 2.70 0.18 o 9 3 -5 20.09 20.04 0.58 o 10 3 -5 8.87 9.30 0.29 o 11 3 -5 0.80 0.81 0.11 o 12 3 -5 5.48 5.99 0.17 o 13 3 -5 21.69 21.19 0.42 o -8 4 -5 5.79 5.09 0.15 o -7 4 -5 1.21 1.14 0.11 o -6 4 -5 0.89 0.74 0.10 o -5 4 -5 0.83 0.56 0.11 o -4 4 -5 0.12 0.24 0.11 o -3 4 -5 0.46 0.40 0.12 o -2 4 -5 0.39 0.39 0.11 o -1 4 -5 0.11 0.28 0.11 o 0 4 -5 6.04 6.77 0.24 o 1 4 -5 1.99 1.60 0.17 o 2 4 -5 105.07 97.92 1.24 o 3 4 -5 14.33 13.86 0.42 o 4 4 -5 11.33 13.13 0.39 o 5 4 -5 3.69 2.89 0.20 o 6 4 -5 2.77 2.55 0.18 o 7 4 -5 28.06 27.49 0.67 o 8 4 -5 24.38 23.47 0.61 o 9 4 -5 7.14 6.61 0.23 o 10 4 -5 0.94 0.78 0.11 o 11 4 -5 0.70 0.61 0.09 o 12 4 -5 0.70 0.77 0.08 o -5 5 -5 1.78 1.85 0.11 o -4 5 -5 9.21 7.76 0.25 o -3 5 -5 26.85 21.41 0.47 o -2 5 -5 8.53 7.25 0.22 o -1 5 -5 5.90 5.34 0.19 o 0 5 -5 17.33 15.23 0.46 o 1 5 -5 17.97 16.45 0.49 o 2 5 -5 4.62 4.37 0.19 o 3 5 -5 8.44 8.21 0.24 o 4 5 -5 7.89 7.72 0.25 o 5 5 -5 4.33 4.14 0.19 o 6 5 -5 10.27 8.59 0.25 o 7 5 -5 10.55 10.19 0.29 o 8 5 -5 13.45 12.69 0.37 o 9 5 -5 3.82 3.21 0.14 o 10 5 -5 1.80 1.35 0.09 o -1 6 -5 9.57 8.26 0.23 o 0 6 -5 3.61 3.06 0.11 o 1 6 -5 4.27 3.67 0.13 o 2 6 -5 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