#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011525.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_2011525_Fobs loop_ _publ_author_name 'Yasuda, Nobuhiro' 'Uekusa, Hidehiro' 'Ohashi, Yuji' _publ_section_title ; 4-Vinylbenzoic acid and 9-vinylanthracene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1364 _journal_page_last 1366 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.467 _cell_angle_gamma 90.000 _cell_length_a 9.3213 _cell_length_b 13.6798 _cell_length_c 8.8957 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ob1035II_123Ksup4.hkl _[local]_cod_data_source_block II_123K #BEGIN Tags that were not found in dictionaries: _shelx_title '9-vinylanthracene acid at 123K by N.Yasuda 2000.05.26' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.38 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 1 0 0 3892.18 2086.69 1525.51 o 2 0 0 492.04 475.54 2.97 o 3 0 0 135.14 130.68 0.32 o 4 0 0 32.80 34.45 1.12 o 5 0 0 70.50 79.77 0.81 o 6 0 0 192.28 199.14 2.47 o 7 0 0 10.89 10.59 0.57 o 8 0 0 580.59 438.22 3.33 o 9 0 0 25.46 16.20 0.46 o 10 0 0 0.54 0.54 0.59 o 11 0 0 25.12 25.42 1.20 o 1 1 0 1175.46 1022.55 8.64 o 2 1 0 2127.62 1994.00 29.12 o 3 1 0 0.10 0.59 0.17 o 4 1 0 1057.00 1073.00 17.22 o 5 1 0 3.67 4.42 0.24 o 6 1 0 82.18 87.07 1.68 o 7 1 0 122.67 117.97 1.55 o 8 1 0 41.43 35.80 0.47 o 9 1 0 245.64 219.93 1.88 o 10 1 0 5.58 7.55 0.28 o 11 1 0 3.31 2.60 0.32 o 0 2 0 791.40 706.23 4.47 o 1 2 0 513.70 461.37 6.33 o 2 2 0 186.04 184.59 1.53 o 3 2 0 670.35 657.69 9.89 o 4 2 0 180.95 174.64 1.35 o 5 2 0 533.22 567.75 11.70 o 6 2 0 32.58 33.53 2.48 o 7 2 0 67.83 68.69 0.38 o 8 2 0 197.31 186.27 2.44 o 9 2 0 146.22 121.37 0.55 o 10 2 0 28.30 26.39 0.48 o 11 2 0 6.34 4.55 0.32 o 1 3 0 885.05 786.35 5.60 o 2 3 0 866.76 790.21 9.15 o 3 3 0 105.95 98.53 0.33 o 4 3 0 113.87 135.67 1.69 o 5 3 0 212.22 231.29 1.92 o 6 3 0 23.02 21.37 0.62 o 7 3 0 25.30 24.18 2.00 o 8 3 0 22.50 21.47 0.49 o 9 3 0 12.62 15.99 0.44 o 10 3 0 14.06 17.38 0.44 o 11 3 0 24.48 35.36 1.21 o 0 4 0 1258.36 1134.65 13.26 o 1 4 0 204.54 199.46 1.48 o 2 4 0 105.63 109.19 0.39 o 3 4 0 26.60 32.74 0.26 o 4 4 0 87.69 80.85 0.69 o 5 4 0 19.39 27.23 0.68 o 6 4 0 12.40 12.48 0.37 o 7 4 0 1.41 2.37 0.30 o 8 4 0 35.79 35.62 0.45 o 9 4 0 0.56 1.70 0.26 o 10 4 0 8.33 11.68 0.33 o 11 4 0 6.65 12.28 0.75 o 1 5 0 123.58 118.21 1.38 o 2 5 0 139.29 135.16 0.93 o 3 5 0 48.49 51.58 0.60 o 4 5 0 0.05 0.23 0.17 o 5 5 0 0.00 0.25 0.17 o 6 5 0 14.20 12.06 0.48 o 7 5 0 418.61 403.13 7.69 o 8 5 0 40.21 40.84 1.50 o 9 5 0 0.40 0.95 0.26 o 10 5 0 98.07 106.69 1.17 o 0 6 0 210.05 198.91 0.63 o 1 6 0 9.56 11.66 0.18 o 2 6 0 1375.91 1352.88 16.16 o 3 6 0 3.72 5.52 0.15 o 4 6 0 1.14 1.68 0.26 o 5 6 0 0.04 0.42 0.14 o 6 6 0 1805.58 1775.34 27.00 o 7 6 0 270.44 263.76 2.77 o 8 6 0 7.01 7.57 0.33 o 9 6 0 39.48 41.31 3.20 o 10 6 0 46.66 54.65 0.57 o 1 7 0 44.56 49.31 0.78 o 2 7 0 1186.72 1166.01 20.03 o 3 7 0 124.59 130.90 0.33 o 4 7 0 13.17 9.79 0.18 o 5 7 0 40.45 41.99 0.68 o 6 7 0 1059.98 1060.95 6.76 o 7 7 0 13.68 14.24 0.37 o 8 7 0 10.09 10.03 0.66 o 9 7 0 1.28 0.69 0.40 o 10 7 0 32.46 38.18 0.76 o 0 8 0 33.51 37.72 0.58 o 1 8 0 30.39 32.82 0.79 o 2 8 0 151.68 154.57 0.98 o 3 8 0 183.69 195.05 0.74 o 4 8 0 76.95 76.73 0.56 o 5 8 0 99.43 96.68 1.52 o 6 8 0 227.92 223.57 1.89 o 7 8 0 17.19 17.92 0.51 o 8 8 0 29.26 25.89 3.10 o 9 8 0 9.64 9.99 1.44 o 10 8 0 0.54 0.64 0.33 o 1 9 0 177.67 190.36 1.05 o 2 9 0 646.68 724.92 7.53 o 3 9 0 39.87 42.76 0.58 o 4 9 0 5.83 5.47 0.19 o 5 9 0 32.79 29.94 0.37 o 6 9 0 585.67 585.58 6.19 o 7 9 0 114.05 119.69 5.93 o 8 9 0 3.52 3.32 0.76 o 9 9 0 0.23 0.45 0.32 o 0 10 0 0.42 0.40 0.25 o 1 10 0 122.81 134.26 1.78 o 2 10 0 124.72 134.28 1.58 o 3 10 0 95.56 100.03 0.46 o 4 10 0 74.60 77.35 0.60 o 5 10 0 73.65 74.95 0.87 o 6 10 0 82.19 82.90 1.10 o 7 10 0 458.73 468.54 8.47 o 8 10 0 79.52 84.57 1.92 o 9 10 0 2.47 3.14 0.50 o 1 11 0 1.44 2.51 0.36 o 2 11 0 18.00 17.70 0.45 o 3 11 0 12.51 14.43 0.21 o 4 11 0 4.40 3.48 0.21 o 5 11 0 8.45 8.20 0.22 o 6 11 0 3.70 4.78 1.01 o 7 11 0 478.83 482.28 2.90 o 8 11 0 2.12 2.55 0.45 o 0 12 0 17.34 16.81 1.26 o 1 12 0 46.12 46.97 0.43 o 2 12 0 19.39 19.56 0.28 o 3 12 0 10.42 11.13 0.54 o 4 12 0 13.38 13.62 0.22 o 5 12 0 0.00 0.77 0.27 o 6 12 0 51.79 52.38 1.20 o 7 12 0 37.48 37.47 0.74 o 8 12 0 1.35 3.18 0.35 o 1 13 0 4.66 5.10 0.48 o 2 13 0 37.53 37.69 0.62 o 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3 1 0.62 1.02 0.51 o -6 3 1 51.46 50.38 0.78 o -5 3 1 54.78 48.98 0.44 o -4 3 1 240.60 261.76 1.98 o -3 3 1 36.79 35.88 0.47 o -2 3 1 1169.99 1034.91 5.41 o -1 3 1 175.69 167.90 1.26 o 0 3 1 8432.11 9408.67 37.33 o 1 3 1 382.92 367.48 13.07 o 2 3 1 255.99 249.68 3.09 o 3 3 1 9.80 7.57 0.12 o 4 3 1 463.96 469.85 9.59 o 5 3 1 2.76 1.22 0.16 o 6 3 1 79.87 65.71 2.32 o 7 3 1 166.16 159.38 2.02 o 8 3 1 63.68 52.09 1.18 o 9 3 1 4.64 3.01 0.43 o 10 3 1 0.09 0.28 0.40 o -11 4 1 0.31 0.74 0.69 o -10 4 1 14.09 14.78 1.22 o -9 4 1 26.11 23.56 1.92 o -8 4 1 7.13 5.11 0.23 o -7 4 1 4.50 3.70 0.32 o -6 4 1 53.78 53.66 0.64 o -5 4 1 7.65 6.48 0.29 o -4 4 1 213.61 215.20 1.73 o -3 4 1 160.90 150.98 1.00 o -2 4 1 485.05 481.27 9.45 o -1 4 1 1582.28 1413.67 11.66 o 0 4 1 3750.58 3635.40 23.20 o 1 4 1 1756.10 1609.84 9.82 o 2 4 1 112.72 128.16 11.37 o 3 4 1 134.77 123.22 1.11 o 4 4 1 52.03 56.81 0.70 o 5 4 1 95.93 96.82 2.01 o 6 4 1 595.42 606.81 19.78 o 7 4 1 22.25 23.30 1.13 o 8 4 1 66.45 57.74 1.19 o 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191.12 1.06 o 4 6 1 180.74 183.05 0.53 o 5 6 1 2.19 2.62 0.22 o 6 6 1 49.55 48.49 0.61 o 7 6 1 11.97 10.79 0.46 o 8 6 1 19.46 18.52 0.85 o 9 6 1 23.24 21.35 0.34 o 10 6 1 86.20 109.12 1.31 o -10 7 1 19.45 24.45 0.92 o -9 7 1 2.80 2.45 0.30 o -8 7 1 46.76 45.30 0.83 o -7 7 1 1487.17 1518.55 4.17 o -6 7 1 1584.92 1617.35 27.23 o -5 7 1 3.41 3.43 0.33 o -4 7 1 86.25 92.25 0.61 o -3 7 1 115.36 110.75 0.61 o -2 7 1 5.51 3.57 0.19 o -1 7 1 16.46 17.86 0.21 o 0 7 1 0.13 0.18 0.19 o 1 7 1 525.20 557.83 5.81 o 2 7 1 220.65 251.72 1.44 o 3 7 1 351.05 360.48 1.75 o 4 7 1 32.41 30.41 0.54 o 5 7 1 193.23 186.12 1.47 o 6 7 1 235.57 226.78 2.30 o 7 7 1 59.66 59.24 1.37 o 8 7 1 27.75 29.48 3.09 o 9 7 1 0.00 0.98 0.31 o 10 7 1 8.72 7.86 0.55 o -10 8 1 89.36 114.46 3.50 o -9 8 1 0.02 0.15 0.32 o -8 8 1 30.57 31.29 1.65 o -7 8 1 497.71 508.97 9.63 o -6 8 1 51.05 50.07 0.98 o -5 8 1 76.50 74.63 0.81 o -4 8 1 157.74 148.83 1.13 o -3 8 1 907.33 971.41 6.61 o -2 8 1 744.42 826.16 7.12 o -1 8 1 47.41 53.25 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162.16 168.83 1.12 o 0 10 1 79.44 81.84 0.57 o 1 10 1 26.91 26.34 0.26 o 2 10 1 318.37 337.28 1.21 o 3 10 1 151.27 147.02 1.50 o 4 10 1 7.33 7.78 0.20 o 5 10 1 1.09 0.74 0.29 o 6 10 1 230.39 230.82 4.15 o 7 10 1 110.77 113.91 2.76 o 8 10 1 45.23 40.96 2.33 o 9 10 1 8.56 11.79 1.27 o -9 11 1 1.02 0.76 0.32 o -8 11 1 12.08 13.30 0.34 o -7 11 1 26.97 24.56 0.26 o -6 11 1 31.73 34.57 0.98 o -5 11 1 29.96 32.70 0.39 o -4 11 1 42.46 41.49 0.23 o -3 11 1 9.92 9.86 0.19 o -2 11 1 38.12 38.51 0.47 o -1 11 1 22.35 22.34 0.24 o 0 11 1 25.75 28.26 0.24 o 1 11 1 5.63 6.14 0.27 o 2 11 1 231.64 234.81 0.96 o 3 11 1 201.89 205.98 2.05 o 4 11 1 52.27 46.30 0.57 o 5 11 1 47.89 48.87 1.70 o 6 11 1 3.92 2.84 0.33 o 7 11 1 128.31 129.77 1.64 o 8 11 1 51.46 55.24 1.64 o -8 12 1 1.91 2.03 0.25 o -7 12 1 33.89 29.22 0.77 o -6 12 1 15.64 19.11 2.10 o -5 12 1 56.99 54.71 0.52 o -4 12 1 31.81 30.55 0.43 o -3 12 1 28.25 26.61 0.30 o -2 12 1 0.46 0.63 0.45 o -1 12 1 25.07 25.20 0.64 o 0 12 1 457.00 469.39 3.49 o 1 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