#------------------------------------------------------------------------------ #$Date: 2016-12-10 04:07:17 +0200 (Sat, 10 Dec 2016) $ #$Revision: 189030 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241976.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_2241976 _cell_angle_alpha 78.855 _cell_angle_beta 69.031 _cell_angle_gamma 84.200 _cell_length_a 7.8145 _cell_length_b 9.7538 _cell_length_c 10.9050 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7956 _cod_data_source_file su5323IIsup3.hkl _cod_data_source_block II _shelx_title ' BENZOYL_SEMI_5_NEW in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.99 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 127.03 129.60 1.99 o 2 0 0 5507.53 5196.80 179.52 o 3 0 0 687.48 689.75 7.33 o 4 0 0 118.02 98.70 1.22 o 5 0 0 16.40 22.29 0.51 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213.29 2.21 o -3 1 1 60.77 77.90 0.85 o -2 1 1 11.21 9.96 0.15 o -1 1 1 249.05 264.43 2.89 o 0 1 1 190.16 198.12 1.94 o 1 1 1 1003.91 960.92 10.88 o 2 1 1 868.78 864.98 9.05 o 3 1 1 547.47 571.55 7.31 o 4 1 1 1727.58 1825.19 40.33 o 5 1 1 67.70 63.54 1.03 o 6 1 1 84.74 86.45 1.96 o 7 1 1 91.98 86.07 1.76 o 8 1 1 4.21 4.74 0.38 o 9 1 1 48.73 46.98 1.87 o -8 2 1 6.87 5.51 0.62 o -7 2 1 28.06 33.09 1.33 o -6 2 1 6.20 6.67 0.38 o -5 2 1 19.86 19.16 0.29 o -4 2 1 149.22 138.20 1.48 o -3 2 1 339.82 329.55 3.39 o -2 2 1 423.07 436.32 4.74 o -1 2 1 5771.14 6225.06 131.32 o 0 2 1 9324.75 8352.07 187.44 o 1 2 1 3702.38 3704.71 64.72 o 2 2 1 201.93 206.49 2.25 o 3 2 1 1048.62 1058.69 11.26 o 4 2 1 63.07 71.47 1.13 o 5 2 1 12.52 20.71 0.46 o 6 2 1 20.59 17.74 0.57 o 7 2 1 56.93 54.87 1.25 o 8 2 1 2.11 1.08 0.25 o 9 2 1 13.69 15.52 0.68 o -8 3 1 45.22 45.46 1.78 o -7 3 1 15.93 12.98 0.80 o -6 3 1 19.45 19.54 0.59 o -5 3 1 55.08 59.28 0.74 o -4 3 1 262.68 259.79 2.27 o -3 3 1 624.67 677.80 5.87 o -2 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0.57 o 0 3 12 1.49 0.86 0.20 o 1 3 12 40.74 40.24 0.85 o 2 3 12 2.89 2.93 0.51 o 3 3 12 0.05 0.17 0.20 o 4 3 12 4.99 5.99 0.70 o 5 3 12 133.01 138.00 2.12 o 6 3 12 39.18 44.84 1.96 o 7 3 12 23.97 24.55 1.42 o -1 4 12 2.77 3.57 0.34 o 0 4 12 0.05 -0.20 0.22 o 1 4 12 31.59 32.11 0.76 o 2 4 12 54.50 52.90 1.02 o 3 4 12 11.93 11.98 0.45 o 4 4 12 5.47 6.17 0.63 o 5 4 12 0.85 0.64 0.23 o 6 4 12 9.92 9.54 0.58 o 7 4 12 25.03 28.37 1.60 o 0 5 12 1.82 2.36 0.27 o 1 5 12 18.84 18.29 0.56 o 2 5 12 3.02 3.97 0.50 o 3 5 12 23.80 24.19 0.63 o 4 5 12 8.39 9.58 0.50 o 5 5 12 4.81 6.23 0.42 o 6 5 12 46.90 44.74 1.22 o 0 6 12 16.65 17.22 0.64 o 1 6 12 0.41 0.25 0.24 o 2 6 12 100.08 97.89 1.60 o 3 6 12 0.02 -0.20 0.20 o 4 6 12 5.80 8.00 0.41 o 5 6 12 35.04 37.45 0.82 o 6 6 12 2.18 1.96 0.44 o 1 7 12 3.71 3.95 0.73 o 2 7 12 0.77 0.62 0.25 o 3 7 12 11.42 9.14 0.40 o 4 7 12 0.34 0.29 0.28 o 5 7 12 3.64 4.37 0.49 o 2 -1 13 41.33 47.34 0.89 o 3 -1 13 7.76 7.81 0.59 o 4 -1 13 26.35 30.90 1.13 o 1 0 13 0.36 0.04 0.35 o 2 0 13 27.61 30.14 0.67 o 3 0 13 23.81 21.62 0.54 o 4 0 13 30.92 30.28 1.09 o 5 0 13 19.73 14.67 1.16 o 1 1 13 11.41 12.56 0.44 o 2 1 13 1.62 1.78 0.25 o 3 1 13 0.90 0.80 0.21 o 4 1 13 6.15 6.90 0.42 o 5 1 13 17.64 18.06 0.81 o 1 2 13 0.59 0.55 0.23 o 2 2 13 0.68 1.20 0.24 o 3 2 13 30.59 35.94 0.81 o 4 2 13 0.00 0.00 0.19 o 5 2 13 40.07 45.22 1.34 o 6 2 13 1.14 0.80 0.53 o 1 3 13 72.50 74.40 1.21 o 2 3 13 3.44 3.55 0.50 o 3 3 13 0.29 0.12 0.23 o 4 3 13 22.14 21.38 0.61 o 5 3 13 5.39 6.72 0.40 o 6 3 13 7.51 7.73 0.89 o 1 4 13 0.34 0.62 0.25 o 2 4 13 0.40 0.32 0.24 o 3 4 13 3.65 4.63 0.33 o 4 4 13 11.06 13.49 0.50 o 5 4 13 1.52 1.15 0.35 o 2 5 13 1.04 0.77 0.34 o 3 5 13 0.10 0.05 0.38 o 4 5 13 75.05 85.32 1.48 o 5 5 13 0.49 0.81 0.23 o