#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205010.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_2205010_Fobs loop_ _publ_author_name 'Hino, Kazuyuki' 'Sato, Kazuyuki' 'Takahashi, Hiroo' 'Suzuki, Shigeru' 'Mizuguchi, Jin' _publ_section_title ; N,N'-Di-4-pyridylperylene-3,4:9,10-bis(dicarboximide) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o440 _journal_page_last o441 _journal_volume 61 _journal_year 2005 _space_group_IT_number 56 _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _[local]_cod_data_source_file bt6590Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 1 1 0 14473.04 418.40 13663.56 o 2 0 0 6455.41 197.32 6048.08 o 0 2 0 14220.88 451.18 13433.48 o 3 1 0 480.78 45.94 541.02 o 2 2 0 2713.24 95.48 2694.05 o 1 1 1 136.43 14.96 123.60 o 2 1 1 500.30 29.07 520.02 o 4 0 0 17.50 35.86 121.95 o 1 3 0 8753.55 273.28 8282.58 o 1 2 1 30409.22 1385.27 27722.73 o 3 1 1 2.12 14.43 0.24 o 2 2 1 25.25 36.39 6.38 o 4 2 0 129.11 68.85 270.05 o 3 3 0 5.30 25.14 2.54 o 3 2 1 2322.96 144.91 2192.33 o 1 3 1 232.75 62.48 373.18 o 5 1 0 167.62 44.24 74.38 o 4 1 1 1931.39 123.27 1817.87 o 0 4 0 47666.59 2836.73 44493.38 o 2 3 1 12395.15 540.19 11310.34 o 4 2 1 71.93 52.83 80.85 o 2 4 0 10928.94 377.56 9947.30 o 3 3 1 713.85 74.47 760.56 o 6 0 0 7024.03 305.63 6907.05 o 5 1 1 192.55 56.33 207.39 o 0 0 -2 256944.58 9999.99 269550.25 o 1 0 -2 10740.95 404.19 10593.19 o 1 4 1 9597.88 396.23 8468.89 o 0 1 -2 26327.68 1167.05 25917.80 o 1 1 -2 35340.40 1813.32 33797.70 o 5 3 0 3379.99 131.23 3509.90 o 4 3 1 8.81 3.71 12.77 o 5 2 1 4466.52 239.22 4308.36 o 2 0 -2 7545.02 325.58 7714.50 o 2 4 1 3164.64 165.71 3120.39 o 6 2 0 1407.44 87.31 1351.11 o 2 1 -2 700.06 58.77 722.53 o 4 4 0 17274.76 716.82 16332.64 o 0 2 -2 7003.03 313.16 7124.40 o 1 5 0 4888.00 225.75 4784.41 o 1 2 -2 6.05 41.48 12.91 o 3 0 2 236.46 32.36 263.89 o 3 4 1 500.72 63.97 528.73 o 6 1 1 1156.33 93.67 1169.42 o 3 1 2 1928.11 50.81 1929.41 o 2 2 -2 535.20 41.80 509.06 o 5 3 1 21.85 42.12 15.56 o 7 1 0 3109.47 139.29 3153.59 o 6 2 1 9.23 43.39 72.44 o 4 0 2 13033.36 753.63 12380.25 o 0 3 2 514.52 40.10 530.70 o 3 5 0 2964.67 105.98 2995.70 o 3 2 2 238.37 15.81 242.67 o 4 4 1 129.53 51.98 166.64 o 1 3 2 1613.67 78.08 1495.90 o 1 5 1 102.58 50.07 155.26 o 4 1 2 443.76 38.40 478.55 o 2 3 2 606.39 69.80 694.31 o 2 5 1 9492.11 435.27 9144.74 o 7 1 1 29.92 39.89 18.42 o 4 2 2 44.98 41.59 13.99 o 6 3 1 908.94 88.90 1103.13 o 5 0 2 476.22 61.42 494.51 o 3 3 2 2254.64 132.08 2329.30 o 5 4 1 1695.78 24.29 1709.65 o 3 5 1 434.21 61.53 540.96 o 8 0 0 106.72 33.42 102.38 o 0 6 0 1177.66 77.97 1364.80 o 5 1 2 3000.95 152.13 2937.60 o 6 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416.49 71.40 390.59 o 11 7 0 164.22 58.03 124.67 o 9 5 3 -47.84 55.16 52.92 o 12 4 2 78.61 52.94 18.11 o 4 5 4 39.36 42.75 20.93 o 14 2 1 113.41 47.95 138.81 o 11 2 3 984.58 103.12 879.66 o 8 6 3 1308.46 118.71 1349.27 o 5 10 1 67.68 44.98 49.42 o 10 4 3 214.93 66.20 182.37 o 13 5 0 160.40 57.60 168.82 o 13 2 2 34.27 55.38 81.08 o 8 0 -4 -89.11 50.39 0.80 o 10 8 0 1756.35 86.25 1734.18 o 0 6 4 17.19 50.60 69.35 o 6 10 0 60.68 36.60 105.11 o 4 8 3 149.79 46.89 128.61 o 6 4 4 1168.64 91.66 1111.25 o 7 3 4 34.16 46.89 19.25 o 1 6 -4 90.07 42.12 92.20 o 8 8 2 12.94 52.83 3.60 o 8 1 -4 89.22 51.13 1.23 o 0 10 2 81.37 62.48 77.52 o 1 10 2 292.58 51.88 281.09 o 1 11 0 1527.00 93.89 1704.60 o 12 6 1 91.23 57.39 46.13 o 11 7 1 182.68 49.22 169.60 o 8 9 1 945.75 82.00 1067.80 o 6 9 2 90.92 54.85 105.25 o 2 6 -4 117.65 41.37 112.22 o 5 5 4 192.86 47.42 148.95 o 2 10 2 36.39 45.40 82.13 o 7 7 3 -33.74 48.38 38.73 o 8 2 4 140.03 57.60 137.41 o 14 3 1 1484.35 114.89 1527.43 o 11 3 3 111.60 60.15 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