#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/21/2102144.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_2102144_Fobs loop_ _publ_author_name 'Katrusiak, Andrzej' _publ_section_title ; Conformational transformation coupled with the order--disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 872 _journal_page_last 881 _journal_volume 56 _journal_year 2000 _space_group_IT_number 72 _symmetry_space_group_name_Hall '-I 2 2c' _symmetry_space_group_name_H-M 'I b a m' _[local]_cod_data_source_file hr0044293sup11.hkl _[local]_cod_data_source_block 293 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_calc _refln_F_meas _refln_phase_calc 2 0 0 152.69 177.25 180.0 4 0 0 13.44 13.78 180.0 6 0 0 56.11 53.16 180.0 8 0 0 14.92 14.18 0.0 10 0 0 4.91 4.69 0.0 12 0 0 16.00 16.55 0.0 1 1 0 17.40 19.43 180.0 3 1 0 12.96 14.18 0.0 5 1 0 35.98 35.80 0.0 7 1 0 42.51 41.08 180.0 9 1 0 5.52 6.05 0.0 11 1 0 1.02 0.92 0.0 2 2 0 1.02 1.00 180.0 4 2 0 38.48 39.81 0.0 6 2 0 57.88 58.33 180.0 8 2 0 27.45 28.75 0.0 10 2 0 3.75 3.94 0.0 12 2 0 13.00 14.56 180.0 1 3 0 14.19 13.52 0.0 3 3 0 15.73 17.47 180.0 5 3 0 14.78 17.00 0.0 7 3 0 4.15 4.43 180.0 9 3 0 7.10 7.43 180.0 11 3 0 13.54 13.02 0.0 2 4 0 71.39 81.45 180.0 4 4 0 34.61 37.18 0.0 6 4 0 20.87 20.11 0.0 8 4 0 29.11 28.11 0.0 10 4 0 42.34 41.20 180.0 12 4 0 5.75 5.92 0.0 1 5 0 37.56 38.87 180.0 3 5 0 34.98 36.58 0.0 5 5 0 11.61 11.95 180.0 7 5 0 8.98 8.43 0.0 9 5 0 18.15 18.34 0.0 11 5 0 28.21 27.92 180.0 2 6 0 12.23 13.10 0.0 4 6 0 18.54 18.52 0.0 6 6 0 7.69 7.14 180.0 8 6 0 21.75 21.24 180.0 10 6 0 18.09 17.82 0.0 12 6 0 1.02 0.99 0.0 1 7 0 17.03 16.43 0.0 3 7 0 47.89 47.59 180.0 5 7 0 29.11 28.22 0.0 7 7 0 9.06 8.88 0.0 9 7 0 8.82 9.03 180.0 11 7 0 1.45 1.64 0.0 2 8 0 16.89 16.20 0.0 4 8 0 11.39 11.75 180.0 6 8 0 3.38 3.33 180.0 8 8 0 9.98 10.11 180.0 10 8 0 9.16 8.37 0.0 12 8 0 3.42 3.50 0.0 1 9 0 18.73 18.51 0.0 3 9 0 3.71 3.21 180.0 5 9 0 17.62 18.30 180.0 7 9 0 11.13 11.02 180.0 9 9 0 18.40 18.49 0.0 11 9 0 0.00 0.54 180.0 2 10 0 12.82 13.27 0.0 4 10 0 6.39 6.28 180.0 6 10 0 15.69 15.97 0.0 8 10 0 17.57 19.28 180.0 10 10 0 8.79 9.26 0.0 12 10 0 2.88 2.60 0.0 1 11 0 2.63 2.54 0.0 3 11 0 4.71 5.10 0.0 5 11 0 18.08 19.54 180.0 7 11 0 16.10 16.73 0.0 9 11 0 5.12 5.33 180.0 11 11 0 2.00 1.92 180.0 2 12 0 36.68 37.36 0.0 4 12 0 23.35 24.00 180.0 6 12 0 9.84 10.11 0.0 8 12 0 2.18 2.19 0.0 10 12 0 3.48 3.31 180.0 1 13 0 13.34 13.07 180.0 3 13 0 4.67 4.41 0.0 5 13 0 11.88 12.49 0.0 7 13 0 4.93 4.60 0.0 9 13 0 7.81 8.36 180.0 2 14 0 3.14 3.21 0.0 4 14 0 5.65 5.46 180.0 6 14 0 5.02 4.81 0.0 8 14 0 3.33 3.18 180.0 1 15 0 3.47 3.77 180.0 3 15 0 5.98 5.95 0.0 5 15 0 2.14 2.13 180.0 7 15 0 1.78 2.12 0.0 2 16 0 5.56 5.51 0.0 4 16 0 13.49 12.78 180.0 2 1 1 2.70 2.87 180.0 4 1 1 41.98 40.97 180.0 6 1 1 59.09 55.97 0.0 8 1 1 15.58 13.49 180.0 10 1 1 15.89 16.53 180.0 12 1 1 14.39 15.40 0.0 1 2 1 76.01 78.25 0.0 3 2 1 67.66 66.81 0.0 5 2 1 26.10 24.46 0.0 7 2 1 40.24 39.46 180.0 9 2 1 10.89 10.75 180.0 11 2 1 5.79 6.12 0.0 2 3 1 0.95 1.02 0.0 4 3 1 29.48 30.10 0.0 6 3 1 18.33 19.29 180.0 8 3 1 14.82 15.08 0.0 10 3 1 18.95 19.14 180.0 12 3 1 5.38 6.11 0.0 1 4 1 20.44 23.01 0.0 3 4 1 21.84 21.60 0.0 5 4 1 45.83 46.44 180.0 7 4 1 18.68 18.79 0.0 9 4 1 3.98 3.24 180.0 11 4 1 3.29 3.13 0.0 2 5 1 53.23 54.42 180.0 4 5 1 56.36 54.30 0.0 6 5 1 13.21 12.97 180.0 8 5 1 4.29 4.16 0.0 10 5 1 20.40 19.70 180.0 12 5 1 14.49 13.87 0.0 1 6 1 43.22 43.03 180.0 3 6 1 5.43 5.46 180.0 5 6 1 7.58 7.71 0.0 7 6 1 26.74 27.11 180.0 9 6 1 45.56 45.81 0.0 11 6 1 14.65 14.34 180.0 2 7 1 14.95 14.98 180.0 4 7 1 8.21 8.01 180.0 6 7 1 16.17 16.45 180.0 8 7 1 38.85 40.20 0.0 10 7 1 16.37 16.77 180.0 12 7 1 3.99 3.78 0.0 1 8 1 11.03 10.82 180.0 3 8 1 23.46 23.02 0.0 5 8 1 18.67 18.92 180.0 7 8 1 20.51 20.26 0.0 9 8 1 16.90 16.41 180.0 11 8 1 3.88 3.70 0.0 2 9 1 23.80 24.77 180.0 4 9 1 18.28 18.72 0.0 6 9 1 7.87 7.08 180.0 8 9 1 0.95 1.01 180.0 10 9 1 3.25 3.15 0.0 12 9 1 6.20 5.76 0.0 1 10 1 9.75 10.18 0.0 3 10 1 3.83 4.14 180.0 5 10 1 3.84 3.80 0.0 7 10 1 0.91 0.71 180.0 9 10 1 4.25 3.83 180.0 11 10 1 3.85 3.69 180.0 2 11 1 37.61 38.14 0.0 4 11 1 8.55 8.94 180.0 6 11 1 6.20 5.95 180.0 8 11 1 0.39 0.88 180.0 10 11 1 8.91 8.46 180.0 12 11 1 6.21 6.30 0.0 1 12 1 32.53 32.04 180.0 3 12 1 11.22 10.80 0.0 5 12 1 0.77 0.05 0.0 7 12 1 4.51 4.73 0.0 9 12 1 6.76 7.09 180.0 11 12 1 2.56 2.19 0.0 2 13 1 8.61 8.52 180.0 4 13 1 16.37 16.60 0.0 6 13 1 12.16 12.03 180.0 8 13 1 2.47 2.02 180.0 10 13 1 7.69 6.97 0.0 1 14 1 2.31 1.82 0.0 3 14 1 1.69 1.66 0.0 5 14 1 5.31 5.67 180.0 7 14 1 5.25 5.48 0.0 9 14 1 0.67 0.21 0.0 2 15 1 0.87 0.54 0.0 4 15 1 12.34 11.92 180.0 6 15 1 3.28 3.37 0.0 1 16 1 11.07 10.37 180.0 3 16 1 0.00 0.23 180.0 5 16 1 3.12 3.49 0.0 2 0 2 156.22 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0.0 2 5 5 11.44 11.12 180.0 4 5 5 8.86 8.66 0.0 6 5 5 3.66 3.69 180.0 8 5 5 2.76 2.76 0.0 10 5 5 1.40 1.69 180.0 12 5 5 1.26 1.50 0.0 1 6 5 4.70 4.41 180.0 3 6 5 3.77 3.51 180.0 5 6 5 6.41 6.33 0.0 7 6 5 10.72 10.45 180.0 9 6 5 13.51 12.96 0.0 11 6 5 6.46 6.24 180.0 2 7 5 1.32 0.60 0.0 4 7 5 0.91 1.06 180.0 6 7 5 5.81 6.05 180.0 8 7 5 10.07 9.87 0.0 10 7 5 4.38 4.36 180.0 1 8 5 4.37 4.38 180.0 3 8 5 1.92 2.23 0.0 5 8 5 4.59 4.79 180.0 7 8 5 6.69 7.03 0.0 9 8 5 4.12 4.48 180.0 11 8 5 1.82 2.19 0.0 2 9 5 4.97 4.90 180.0 4 9 5 4.60 4.44 0.0 6 9 5 0.87 0.66 0.0 8 9 5 3.40 3.01 180.0 10 9 5 0.67 0.14 0.0 1 10 5 9.23 8.88 0.0 3 10 5 2.69 2.68 180.0 5 10 5 1.96 2.20 0.0 7 10 5 1.98 2.12 180.0 9 10 5 0.00 0.21 0.0 2 11 5 7.63 7.70 0.0 4 11 5 4.65 4.75 180.0 6 11 5 0.39 1.18 0.0 8 11 5 0.67 0.75 0.0 1 12 5 8.73 8.53 180.0 3 12 5 5.92 6.19 0.0 5 12 5 1.53 1.41 180.0 7 12 5 0.39 0.51 0.0 2 13 5 4.69 4.60 180.0 4 13 5 5.90 6.03 0.0 2 0 6 18.96 18.27 180.0 4 0 6 6.93 7.54 0.0 6 0 6 1.53 1.91 180.0 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