#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/35/2103570.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_2103570_Fobs loop_ _publ_author_name 'Matsumoto, Shinya' 'Mizuguchi, Jin' _publ_section_title ; Structures of tetrathiabenzoquinone derivatives and the order--disorder phase transition ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 82 _journal_page_last 87 _journal_volume 57 _journal_year 2001 _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 oa00311phaseIsup2.hkl _[local]_cod_data_source_block 1phaseI loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_F_calc _refln_observed_status 1 3 0 81.47 4.12 89.86 o 2 0 0 70.07 3.55 62.26 o 1 2 1 81.76 4.14 73.58 o 0 4 0 13.30 0.74 4.50 o 2 2 0 35.69 1.83 41.21 o 2 1 1 6.92 0.46 13.54 o 0 0 2 346.82 17.53 354.92 o 1 4 1 48.29 2.46 43.27 o 0 2 2 80.44 4.07 78.97 o 1 1 2 58.05 2.95 55.36 o 2 3 1 95.33 4.83 96.17 o 1 5 0 5.36 0.38 2.53 o 2 4 0 32.07 1.65 27.31 o 3 1 0 52.59 2.68 50.28 o 1 3 2 69.74 3.54 69.31 o 2 0 2 31.20 1.61 33.27 o 0 6 0 125.93 6.37 123.68 o 3 3 0 69.96 3.55 74.35 o 3 2 1 76.12 3.86 72.01 o 0 4 2 9.99 0.66 7.89 o 2 2 2 33.64 1.74 33.48 o 2 5 1 31.63 1.64 33.00 o 1 6 1 110.97 5.62 105.63 o 2 6 0 60.02 3.05 56.45 o 3 4 1 53.73 2.74 54.14 o 4 0 0 150.44 7.61 155.04 o 2 4 2 29.63 1.55 22.78 o 3 1 2 24.55 1.30 28.57 o 1 7 0 71.70 3.64 65.60 o 3 5 0 44.23 2.27 41.81 o 4 2 0 37.22 1.92 34.25 o 1 2 3 19.06 1.05 20.04 o 4 1 1 95.61 4.84 89.28 o 0 6 2 81.21 4.12 84.25 o 3 3 2 65.31 3.32 62.38 o 2 1 3 21.74 1.18 20.45 o 4 3 1 33.56 1.75 35.33 o 0 8 0 15.16 0.88 18.78 o 4 4 0 14.32 0.86 13.73 o 2 7 1 51.17 2.62 47.60 o 1 4 3 14.47 0.86 15.08 o 2 3 3 44.95 2.31 45.32 o 2 6 2 37.65 1.95 37.58 o 4 0 2 114.23 5.78 114.77 o 1 8 1 74.38 3.78 71.72 o 1 7 2 50.85 2.60 47.46 o 3 5 2 31.32 1.64 30.60 o 4 2 2 25.56 1.37 23.95 o 2 8 0 61.18 3.12 61.32 o 3 7 0 17.27 0.98 18.37 o 5 1 0 69.05 3.51 63.88 o 3 2 3 42.30 2.18 40.66 o 4 5 1 17.31 0.98 18.91 o 1 9 0 49.77 2.55 47.64 o 0 0 4 137.94 6.98 130.29 o 0 8 2 16.02 0.95 17.77 o 2 5 3 29.29 1.55 28.08 o 4 6 0 57.94 2.96 58.73 o 5 3 0 17.78 1.02 14.19 o 5 2 1 5.18 0.36 4.28 o 4 4 2 17.44 1.01 15.44 o 1 6 3 65.78 3.35 62.85 o 0 2 4 41.34 2.14 38.72 o 1 1 4 32.88 1.73 31.26 o 3 4 3 39.94 2.07 38.37 o 1 3 4 32.01 1.69 33.97 o 2 0 4 4.71 0.35 4.21 o 2 8 2 51.82 2.66 50.59 o 3 7 2 7.41 0.51 10.45 o 4 1 3 45.55 2.35 45.38 o 5 4 1 25.10 1.36 22.80 o 2 9 1 94.64 4.80 92.46 o 5 1 2 52.32 2.68 50.34 o 0 10 0 56.88 2.91 58.03 o 0 4 4 12.22 0.80 13.54 o 2 2 4 17.48 1.02 17.81 o 5 5 0 96.81 4.91 95.68 o 4 7 1 42.78 2.21 44.87 o 1 9 2 39.14 2.04 36.45 o 4 3 3 21.11 1.18 19.89 o 4 6 2 48.91 2.52 48.43 o 5 3 2 9.98 0.65 9.19 o 3 9 0 8.82 0.62 9.08 o 2 7 3 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10 9 3 15.44 1.01 14.88 o 5 19 0 26.06 1.44 25.14 o 9 13 2 7.53 0.53 7.14 o 0 10 8 3.22 0.47 1.85 o 9 12 3 5.99 0.42 6.03 o 11 8 1 9.98 0.64 9.97 o 9 1 6 4.16 0.41 3.53 o 11 7 2 8.66 0.61 8.07 o 1 21 0 7.09 0.48 8.61 o 12 0 0 25.28 1.40 23.48 o 0 16 6 5.49 0.41 5.59 o 6 17 3 3.85 0.44 4.02 o 12 2 0 21.24 1.23 22.16 o 5 18 3 7.58 0.51 7.48 o 1 19 4 11.91 0.76 11.38 o 4 20 0 18.53 1.12 19.86 o 12 1 1 6.74 0.48 6.16 o 1 20 3 5.37 0.41 5.29 o 5 17 4 5.55 0.41 5.15 o 8 11 5 7.03 0.49 6.69 o 6 16 4 11.50 0.75 11.28 o 8 16 0 8.32 0.56 8.16 o 11 9 0 10.96 0.73 10.15 o 7 16 3 19.34 1.16 18.56 o 9 11 4 6.99 0.49 6.74 o 11 6 3 8.71 0.59 9.23 o 10 8 4 15.01 1.02 13.73 o 2 21 1 16.79 1.06 15.87 o 4 18 4 4.61 0.43 4.14 o 12 3 1 17.33 1.06 16.14 o 5 19 2 20.86 1.22 20.38 o 1 14 7 5.26 0.42 5.29 o 12 4 0 19.50 1.16 20.89 o 1 18 5 5.69 0.42 5.73 o 7 11 6 4.80 0.40 3.78 o 7 11 6 4.80 0.40 3.78 o