#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011523.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_2011523_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 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.899 _cell_angle_gamma 90.000 _cell_length_a 8.3945 _cell_length_b 6.4096 _cell_length_c 13.8798 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ob1035I_108Ksup2.hkl _[local]_cod_data_source_block I_108K #BEGIN Tags that were not found in dictionaries: _shelx_title '4-vinylbenzoic acid at 108K by N.Yasuda 2000.05.26' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 113.41 121.34 0.17 o 4 0 0 1280.16 1348.94 43.48 o 6 0 0 109.35 117.92 0.84 o 8 0 0 115.90 107.34 3.93 o 10 0 0 43.33 46.50 0.89 o 1 1 0 2276.02 2094.89 15.87 o 2 1 0 1.67 0.54 0.11 o 3 1 0 27.50 28.87 0.17 o 4 1 0 472.08 512.07 7.52 o 5 1 0 255.35 278.08 4.20 o 6 1 0 39.23 40.07 0.21 o 7 1 0 138.75 149.92 2.17 o 8 1 0 406.78 382.09 6.37 o 9 1 0 19.31 19.52 0.34 o 10 1 0 35.73 41.28 1.95 o 0 2 0 1579.11 1324.03 19.48 o 1 2 0 1.98 1.06 0.17 o 2 2 0 913.15 813.73 13.83 o 3 2 0 701.61 694.47 7.20 o 4 2 0 0.16 0.05 0.07 o 5 2 0 127.86 138.66 1.59 o 6 2 0 128.05 119.75 1.32 o 7 2 0 399.84 392.75 3.95 o 8 2 0 227.03 205.63 3.05 o 9 2 0 12.64 10.36 0.25 o 10 2 0 6.07 6.58 0.16 o 1 3 0 357.77 374.91 3.14 o 2 3 0 197.82 227.19 3.47 o 3 3 0 43.87 49.33 0.20 o 4 3 0 118.86 109.63 4.62 o 5 3 0 0.06 0.33 0.31 o 6 3 0 7.26 7.95 0.95 o 7 3 0 22.17 22.20 4.84 o 8 3 0 1.31 1.33 0.12 o 9 3 0 8.30 5.28 0.18 o 0 4 0 606.26 621.04 9.93 o 1 4 0 50.95 62.97 0.55 o 2 4 0 1.21 4.34 0.52 o 3 4 0 118.03 113.41 1.13 o 4 4 0 52.91 51.83 0.59 o 5 4 0 321.05 333.69 6.73 o 6 4 0 13.92 11.80 0.24 o 7 4 0 106.03 104.93 3.71 o 8 4 0 0.16 0.40 0.33 o 9 4 0 16.28 26.30 7.19 o 1 5 0 15.19 21.14 3.51 o 2 5 0 269.56 266.10 5.88 o 3 5 0 47.92 50.60 0.89 o 4 5 0 28.08 28.56 0.24 o 5 5 0 11.01 9.74 0.13 o 6 5 0 0.41 0.35 0.13 o 7 5 0 10.73 10.80 0.31 o 8 5 0 0.46 0.21 0.18 o 0 6 0 199.12 183.47 6.15 o 1 6 0 127.36 131.87 2.56 o 2 6 0 571.45 571.44 19.46 o 3 6 0 19.98 20.45 0.65 o 4 6 0 0.00 0.24 0.22 o 5 6 0 0.43 0.47 0.19 o 6 6 0 3.44 3.74 0.31 o 7 6 0 0.92 1.26 0.15 o 1 7 0 3.43 3.02 0.16 o 2 7 0 0.38 0.34 0.14 o 3 7 0 32.51 31.91 1.10 o 4 7 0 18.44 22.32 0.32 o 5 7 0 0.27 0.11 0.21 o 0 8 0 14.95 15.47 0.38 o 1 8 0 1.96 2.45 0.24 o 2 8 0 0.12 0.41 0.17 o -9 0 1 50.21 49.11 1.64 o -7 0 1 5.87 4.97 0.24 o -5 0 1 1039.31 957.49 14.54 o -3 0 1 216.69 194.87 5.77 o -1 0 1 606.24 504.63 14.74 o 1 0 1 565.98 510.80 6.61 o 3 0 1 1090.83 1055.76 2.54 o 5 0 1 338.22 354.66 7.34 o 7 0 1 251.00 238.34 3.24 o 9 0 1 1.07 2.13 0.19 o -10 1 1 4.54 3.78 0.12 o -9 1 1 3.20 2.78 0.33 o -8 1 1 166.27 172.96 1.35 o -7 1 1 56.91 55.61 0.76 o -6 1 1 21.84 24.70 0.23 o -5 1 1 55.55 67.92 0.51 o -4 1 1 134.14 164.86 2.83 o -3 1 1 1.67 3.92 0.05 o -2 1 1 128.71 138.21 2.93 o -1 1 1 2674.14 2575.98 18.81 o 0 1 1 191.12 178.06 3.47 o 1 1 1 349.53 317.44 0.98 o 2 1 1 25.58 28.64 0.41 o 3 1 1 53.22 56.17 1.07 o 4 1 1 585.59 608.84 13.10 o 5 1 1 32.73 37.44 4.81 o 6 1 1 28.63 31.78 4.75 o 7 1 1 451.00 418.92 8.17 o 8 1 1 0.51 0.28 0.17 o 9 1 1 7.12 7.55 0.17 o 10 1 1 4.34 4.10 0.22 o -10 2 1 4.01 5.32 0.41 o -9 2 1 2.17 3.40 0.16 o -8 2 1 11.73 11.10 1.15 o -7 2 1 534.51 511.92 4.73 o -6 2 1 103.50 108.45 0.89 o -5 2 1 68.10 70.60 1.04 o -4 2 1 80.13 91.38 2.40 o -3 2 1 1595.70 1528.12 6.73 o -2 2 1 214.22 226.55 2.34 o -1 2 1 361.34 346.30 3.93 o 0 2 1 1020.66 898.66 8.64 o 1 2 1 171.74 177.91 1.89 o 2 2 1 43.83 42.50 0.56 o 3 2 1 1519.18 1470.95 15.76 o 4 2 1 1.51 3.05 0.08 o 5 2 1 1.27 1.12 0.45 o 6 2 1 120.33 119.22 1.68 o 7 2 1 443.67 460.65 8.43 o 8 2 1 20.77 16.29 1.41 o 9 2 1 0.04 0.31 0.13 o 10 2 1 0.34 1.09 0.15 o -9 3 1 12.19 9.86 0.32 o -8 3 1 26.23 26.25 0.49 o -7 3 1 2.69 3.26 0.60 o -6 3 1 5.48 6.43 0.24 o -5 3 1 17.16 17.63 0.17 o -4 3 1 24.35 23.99 0.45 o -3 3 1 90.47 100.43 0.82 o -2 3 1 273.24 292.26 11.99 o -1 3 1 446.47 448.86 4.73 o 0 3 1 303.90 345.35 4.16 o 1 3 1 415.67 463.53 7.58 o 2 3 1 212.22 211.73 3.35 o 3 3 1 19.84 20.29 0.38 o 4 3 1 707.98 674.79 8.18 o 5 3 1 78.65 77.50 7.04 o 6 3 1 18.57 18.33 0.69 o 7 3 1 1.21 1.09 0.28 o 8 3 1 0.00 0.22 0.12 o 9 3 1 3.11 3.87 0.28 o -9 4 1 0.58 0.31 0.19 o -8 4 1 3.94 2.69 0.23 o -7 4 1 18.76 14.02 0.14 o -6 4 1 68.81 65.55 1.56 o -5 4 1 210.84 206.64 2.59 o -4 4 1 265.16 259.38 1.76 o -3 4 1 20.06 21.03 1.55 o -2 4 1 2.24 5.21 1.00 o -1 4 1 131.82 129.02 1.87 o 0 4 1 2.24 2.08 0.14 o 1 4 1 425.29 463.78 6.36 o 2 4 1 222.93 245.28 1.28 o 3 4 1 6.26 5.92 0.08 o 4 4 1 36.78 35.56 1.33 o 5 4 1 1320.44 1348.70 25.28 o 6 4 1 33.94 33.86 0.24 o 7 4 1 1.82 1.54 0.35 o 8 4 1 11.51 13.33 0.36 o 9 4 1 22.12 27.98 0.92 o -8 5 1 88.41 95.89 2.23 o -7 5 1 42.28 48.18 6.27 o -6 5 1 139.21 132.06 1.37 o -5 5 1 92.52 90.34 1.58 o -4 5 1 39.70 44.95 5.33 o -3 5 1 511.98 505.10 5.47 o -2 5 1 188.20 184.45 0.39 o -1 5 1 0.00 0.31 0.11 o 0 5 1 52.16 55.21 0.88 o 1 5 1 105.23 88.26 1.45 o 2 5 1 3.28 4.96 0.90 o 3 5 1 55.90 55.12 0.27 o 4 5 1 61.48 59.58 0.47 o 5 5 1 7.06 7.38 0.19 o 6 5 1 125.54 121.80 3.01 o 7 5 1 2.89 2.58 0.16 o 8 5 1 0.66 0.81 0.18 o -7 6 1 46.68 48.85 1.31 o -6 6 1 3.23 4.33 0.22 o -5 6 1 29.77 29.79 0.32 o -4 6 1 0.48 1.33 0.15 o -3 6 1 101.75 101.80 0.94 o -2 6 1 157.56 160.32 7.36 o -1 6 1 0.32 1.53 0.51 o 0 6 1 43.87 43.58 1.65 o 1 6 1 15.01 11.87 0.37 o 2 6 1 87.57 73.67 1.29 o 3 6 1 346.69 356.92 4.03 o 4 6 1 4.53 4.22 0.14 o 5 6 1 44.47 47.62 1.10 o 6 6 1 14.60 15.50 1.76 o 7 6 1 21.45 19.31 0.19 o -5 7 1 48.58 53.16 1.60 o -4 7 1 0.02 0.31 0.23 o -3 7 1 1.45 1.40 0.13 o -2 7 1 84.66 86.26 2.82 o -1 7 1 30.84 24.52 0.77 o 0 7 1 0.00 -0.15 0.26 o 1 7 1 1.71 2.08 0.17 o 2 7 1 1.99 0.78 0.12 o 3 7 1 20.53 17.02 0.25 o 4 7 1 4.95 3.56 0.18 o 5 7 1 13.26 14.32 0.50 o -3 8 1 9.12 11.30 0.30 o -2 8 1 30.13 42.47 7.54 o -1 8 1 9.08 8.57 0.21 o 0 8 1 0.41 0.76 0.22 o 1 8 1 50.69 48.53 0.39 o 2 8 1 48.97 56.12 0.33 o -10 0 2 29.63 33.15 0.66 o -8 0 2 0.00 -0.03 0.20 o -6 0 2 307.56 317.80 0.44 o -4 0 2 52.78 61.71 2.04 o -2 0 2 22.97 20.40 0.19 o 0 0 2 1588.28 1503.79 0.42 o 2 0 2 112.54 104.08 0.38 o 4 0 2 25.22 24.92 0.54 o 6 0 2 121.56 135.55 6.75 o 8 0 2 2.67 3.15 0.38 o 10 0 2 66.49 58.42 1.91 o -10 1 2 1.08 2.40 1.08 o -9 1 2 6.86 7.38 0.17 o -8 1 2 98.26 104.06 1.95 o -7 1 2 0.26 14.24 6.02 o -6 1 2 43.43 37.00 3.49 o -5 1 2 170.09 187.35 5.16 o -4 1 2 324.96 365.09 1.75 o -3 1 2 1318.71 1224.80 15.60 o -2 1 2 1445.58 1252.21 6.49 o -1 1 2 191.45 172.32 4.01 o 0 1 2 641.29 575.87 18.68 o 1 1 2 31.35 38.78 0.89 o 2 1 2 513.63 485.88 11.03 o 3 1 2 72.39 69.98 1.29 o 4 1 2 20.81 25.91 0.42 o 5 1 2 31.85 25.36 0.24 o 6 1 2 77.53 77.31 0.57 o 7 1 2 20.67 16.41 0.34 o 8 1 2 13.60 13.94 0.22 o 9 1 2 0.70 0.70 0.12 o 10 1 2 7.79 7.63 0.17 o -10 2 2 9.86 9.85 0.19 o -9 2 2 34.07 35.10 0.88 o -8 2 2 5.74 3.88 0.10 o -7 2 2 35.04 24.15 0.76 o -6 2 2 239.05 231.63 4.08 o -5 2 2 1.53 1.40 0.06 o -4 2 2 6.79 4.06 0.32 o -3 2 2 124.29 165.19 7.85 o -2 2 2 1783.35 1636.93 8.66 o -1 2 2 34.04 29.05 2.11 o 0 2 2 1.60 1.95 0.06 o 1 2 2 26.33 35.15 5.03 o 2 2 2 590.03 572.36 10.42 o 3 2 2 0.50 1.25 0.14 o 4 2 2 552.69 558.27 16.83 o 5 2 2 11.35 12.96 0.12 o 6 2 2 11.53 10.77 0.23 o 7 2 2 51.78 53.36 0.36 o 8 2 2 445.34 431.03 6.51 o 9 2 2 1.89 2.00 0.29 o -10 3 2 19.95 18.70 0.83 o -9 3 2 9.77 8.78 0.25 o -8 3 2 30.79 24.39 0.47 o -7 3 2 108.69 111.62 2.19 o -6 3 2 57.72 53.22 0.84 o -5 3 2 148.00 152.38 2.31 o -4 3 2 83.38 79.82 1.32 o -3 3 2 0.92 1.73 0.05 o -2 3 2 195.19 194.61 2.33 o -1 3 2 170.44 183.91 1.93 o 0 3 2 1064.04 1076.30 15.34 o 1 3 2 62.29 59.95 0.28 o 2 3 2 0.38 0.35 0.08 o 3 3 2 425.71 435.25 4.38 o 4 3 2 101.76 87.37 2.19 o 5 3 2 31.91 43.76 13.95 o 6 3 2 15.13 14.41 0.27 o 7 3 2 7.68 8.17 0.19 o 8 3 2 0.07 0.55 0.24 o 9 3 2 36.59 45.52 6.15 o -9 4 2 11.93 13.38 0.41 o -8 4 2 5.41 8.08 0.19 o -7 4 2 31.71 27.80 0.64 o -6 4 2 7.18 7.62 0.15 o -5 4 2 109.06 109.04 3.08 o -4 4 2 801.82 803.28 6.85 o -3 4 2 168.14 165.87 1.31 o -2 4 2 30.13 32.47 3.65 o -1 4 2 390.25 415.45 7.94 o 0 4 2 543.66 565.85 4.06 o 1 4 2 9.22 8.97 0.24 o 2 4 2 6.10 5.93 0.24 o 3 4 2 2.37 1.75 0.11 o 4 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o -1 7 2 70.14 66.86 2.01 o 0 7 2 29.17 29.94 0.93 o 1 7 2 1.52 1.63 0.18 o 2 7 2 76.58 66.41 1.32 o 3 7 2 22.76 20.94 0.94 o 4 7 2 32.06 33.40 0.96 o 5 7 2 13.65 16.49 0.59 o -2 8 2 37.46 36.14 0.25 o -1 8 2 17.41 18.47 1.15 o 0 8 2 33.51 32.56 0.75 o 1 8 2 32.13 37.67 1.30 o 2 8 2 0.35 1.28 0.13 o -9 0 3 4.64 3.46 0.18 o -7 0 3 519.73 532.20 40.03 o -5 0 3 178.50 181.41 12.55 o -3 0 3 39.07 52.42 1.74 o -1 0 3 77.00 81.29 11.14 o 1 0 3 22600.93 26969.06 279.11 o 3 0 3 1.12 2.48 0.69 o 5 0 3 395.67 443.44 16.14 o 7 0 3 20.60 21.42 1.21 o 9 0 3 4.89 6.84 0.24 o -10 1 3 54.88 61.04 1.23 o -9 1 3 18.20 19.67 0.22 o -8 1 3 21.28 21.36 0.43 o -7 1 3 1286.87 1325.56 44.15 o -6 1 3 279.76 289.75 7.13 o -5 1 3 27.49 29.40 0.38 o -4 1 3 651.76 699.21 8.17 o -3 1 3 101.24 110.73 4.03 o -2 1 3 568.53 522.98 7.37 o -1 1 3 132.67 132.71 3.33 o 0 1 3 8782.09 8933.94 51.21 o 1 1 3 18.99 19.46 0.36 o 2 1 3 113.31 108.34 1.34 o 3 1 3 0.06 0.34 0.18 o 4 1 3 19.76 23.52 0.29 o 5 1 3 476.73 506.65 4.77 o 6 1 3 27.08 29.34 3.79 o 7 1 3 1.02 1.50 0.20 o 8 1 3 5.88 7.22 0.61 o 9 1 3 19.05 18.05 0.96 o -10 2 3 12.47 14.18 0.37 o -9 2 3 9.09 8.10 0.46 o -8 2 3 66.19 53.28 1.40 o -7 2 3 137.81 118.13 2.57 o -6 2 3 190.38 182.99 3.21 o -5 2 3 195.67 197.70 3.32 o -4 2 3 427.22 458.59 4.33 o -3 2 3 64.41 78.62 0.71 o -2 2 3 278.00 278.88 9.18 o -1 2 3 95.32 81.32 1.05 o 1 2 3 446.53 449.72 9.51 o 2 2 3 52.74 53.22 0.99 o 3 2 3 301.80 308.11 1.77 o 4 2 3 68.05 68.25 0.40 o 5 2 3 7.11 7.28 0.15 o 6 2 3 2.25 2.26 0.22 o 7 2 3 78.45 78.20 0.54 o 8 2 3 144.84 139.19 6.54 o 9 2 3 56.08 46.90 0.73 o -10 3 3 86.44 118.92 40.61 o -9 3 3 0.32 0.50 0.09 o -8 3 3 152.88 143.07 4.99 o -7 3 3 64.76 68.87 3.15 o -6 3 3 0.23 0.66 0.15 o -5 3 3 109.64 125.98 3.82 o -4 3 3 20.38 18.77 0.19 o -3 3 3 10.63 10.39 0.77 o -2 3 3 1.04 0.80 0.11 o -1 3 3 3.37 5.25 0.13 o 0 3 3 124.24 121.47 0.98 o 1 3 3 224.73 240.65 3.81 o 2 3 3 87.10 99.44 1.90 o 3 3 3 312.30 319.97 10.07 o 4 3 3 133.00 139.58 2.05 o 5 3 3 258.34 315.01 91.38 o 6 3 3 49.56 50.59 1.10 o 7 3 3 102.98 102.05 3.60 o 8 3 3 10.15 9.48 0.28 o 9 3 3 7.25 6.77 0.38 o -9 4 3 52.45 63.16 2.44 o -8 4 3 7.73 8.50 0.12 o -7 4 3 4.63 5.37 0.15 o -6 4 3 61.30 55.96 4.06 o -5 4 3 84.08 77.49 0.40 o -4 4 3 449.05 440.94 3.10 o -3 4 3 4.01 3.42 0.15 o -2 4 3 51.30 42.36 0.59 o -1 4 3 82.77 95.32 3.57 o 0 4 3 14.04 16.92 0.40 o 1 4 3 228.70 234.32 2.30 o 2 4 3 10.06 12.67 0.83 o 3 4 3 32.11 34.66 3.77 o 4 4 3 10.39 8.70 0.15 o 5 4 3 49.81 50.70 0.79 o 6 4 3 36.00 34.51 0.83 o 7 4 3 0.45 0.45 0.22 o 8 4 3 22.33 22.74 0.46 o -8 5 3 2.59 4.20 0.76 o -7 5 3 0.29 0.12 0.25 o -6 5 3 15.91 15.01 0.39 o -5 5 3 363.43 396.21 9.69 o -4 5 3 8.52 8.46 0.15 o -3 5 3 143.55 138.24 2.01 o -2 5 3 226.29 233.84 3.65 o -1 5 3 2.07 1.31 0.14 o 0 5 3 252.23 251.60 3.61 o 1 5 3 57.73 53.46 1.48 o 2 5 3 54.80 52.31 3.42 o 3 5 3 371.37 373.80 5.71 o 4 5 3 2.51 2.24 0.23 o 5 5 3 0.00 0.19 0.11 o 6 5 3 43.62 44.67 0.70 o 7 5 3 108.03 108.75 3.40 o -7 6 3 5.68 5.62 0.25 o 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o