#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208870.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_2208870_Fobs loop_ _publ_author_name 'Therrien, Bruno' 'S\"uss-Fink, Georg' _publ_section_title ; 2-(Cyclohexa-1,4-dienyl)acetic acid ; _journal_coeditor_code DN2025 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1877 _journal_page_last o1878 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.053 _cell_angle_gamma 90.000 _cell_length_a 10.7111 _cell_length_b 4.4150 _cell_length_c 14.9541 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8080 _[local]_cod_data_source_file dn2025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BT001 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.84 _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' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 4 0 0 316.40 334.75 36.16 o 6 0 0 111.04 110.88 9.97 o 1 1 0 2097.64 1744.26 54.28 o 3 1 0 31.56 36.59 1.74 o 4 1 0 133.95 145.98 4.02 o 5 1 0 23.27 27.22 1.84 o 6 1 0 49.01 54.05 2.32 o 7 1 0 1.41 2.00 2.08 o 8 1 0 565.07 578.36 27.29 o 9 1 0 4.06 3.46 2.22 o 10 1 0 115.25 128.43 14.49 o 11 1 0 1.61 0.79 3.67 o 0 2 0 270.08 241.31 10.97 o 1 2 0 22.38 20.43 1.41 o 2 2 0 73.25 66.91 5.09 o 3 2 0 122.74 121.19 7.83 o 4 2 0 239.58 208.89 15.54 o 5 2 0 21.17 26.47 1.89 o 6 2 0 63.12 65.81 2.27 o 7 2 0 243.17 269.34 10.89 o 8 2 0 74.72 75.18 5.53 o 9 2 0 0.00 0.11 1.79 o 10 2 0 16.04 16.75 2.98 o 11 2 0 1.76 0.64 2.33 o 12 2 0 0.65 0.82 2.89 o 1 3 0 16.76 18.42 1.31 o 2 3 0 62.53 62.93 2.61 o 3 3 0 16.44 20.37 1.24 o 4 3 0 18.40 17.49 1.34 o 5 3 0 27.03 29.50 2.21 o 6 3 0 6.19 6.17 1.92 o 7 3 0 6.23 5.10 1.77 o 8 3 0 20.21 15.36 1.71 o 9 3 0 10.72 8.42 1.71 o 10 3 0 0.08 0.99 2.30 o 0 4 0 10.24 14.79 2.30 o 1 4 0 17.23 22.34 1.45 o 2 4 0 0.10 0.20 1.43 o 3 4 0 4.00 2.15 1.58 o 4 4 0 2.68 0.74 1.58 o 5 4 0 8.70 9.57 1.42 o 6 4 0 0.33 0.30 1.78 o 7 4 0 20.18 14.95 1.96 o 8 4 0 4.37 6.06 2.53 o 1 5 0 15.78 14.29 1.77 o 2 5 0 1.62 1.04 1.70 o 3 5 0 19.09 20.91 1.85 o 4 5 0 2.71 3.39 2.08 o 5 5 0 2.28 3.13 3.01 o -2 0 1 802.02 733.53 27.63 o 4 0 1 208.72 244.41 5.72 o 6 0 1 7.15 7.04 2.42 o 8 0 1 30.29 31.57 3.58 o -11 1 1 223.66 161.88 56.10 o -10 1 1 149.67 182.20 13.09 o -9 1 1 41.28 54.18 2.90 o -8 1 1 16.71 16.67 2.37 o -7 1 1 30.31 32.17 2.53 o -6 1 1 666.37 676.21 28.42 o -5 1 1 41.85 41.06 2.15 o -4 1 1 534.71 522.53 33.72 o -3 1 1 251.98 268.11 22.68 o -2 1 1 674.60 531.18 23.81 o -1 1 1 2139.79 1844.79 53.35 o 0 1 1 904.75 816.48 38.80 o 1 1 1 4076.00 4058.25 40.68 o 2 1 1 402.44 408.58 24.69 o 3 1 1 377.60 344.11 27.06 o 4 1 1 5.91 7.50 1.44 o 5 1 1 53.28 59.02 3.31 o 6 1 1 5.12 4.76 1.31 o 7 1 1 44.00 44.52 2.60 o 8 1 1 31.62 34.66 2.14 o 9 1 1 69.41 78.04 2.91 o 10 1 1 0.14 0.20 2.72 o 11 1 1 6.83 4.32 3.14 o 12 1 1 0.94 0.05 5.21 o -12 2 1 3.02 1.49 2.91 o -11 2 1 16.93 19.82 3.12 o -10 2 1 1.84 1.67 2.80 o -9 2 1 81.94 87.37 9.70 o -8 2 1 172.79 191.22 8.20 o -7 2 1 42.20 44.17 2.84 o -6 2 1 2.85 2.33 1.31 o -5 2 1 47.04 43.53 2.03 o -4 2 1 111.05 93.37 3.81 o -3 2 1 1263.06 1335.46 25.53 o -2 2 1 383.01 341.63 7.30 o -1 2 1 511.31 465.68 6.25 o 0 2 1 283.72 242.08 16.66 o 1 2 1 8.07 9.72 1.27 o 2 2 1 62.91 58.18 4.82 o 3 2 1 12.35 13.58 1.58 o 4 2 1 311.94 323.78 11.03 o 5 2 1 143.56 133.29 5.24 o 6 2 1 3.06 1.29 1.11 o 7 2 1 109.41 108.28 2.92 o 8 2 1 15.31 15.86 1.84 o 9 2 1 157.50 179.62 6.28 o 10 2 1 12.72 12.29 2.41 o 11 2 1 0.61 1.05 2.31 o 12 2 1 0.76 0.93 3.52 o -11 3 1 11.95 9.08 3.90 o -10 3 1 17.95 14.57 3.18 o -9 3 1 21.80 22.22 2.24 o -8 3 1 15.58 15.33 1.74 o -7 3 1 6.56 6.83 1.49 o -6 3 1 0.02 0.44 1.53 o -5 3 1 11.04 12.04 1.39 o -4 3 1 137.68 135.60 7.35 o -3 3 1 53.51 48.52 2.57 o -2 3 1 42.75 43.52 1.45 o -1 3 1 181.95 205.40 12.36 o 0 3 1 152.65 157.10 5.74 o 1 3 1 57.13 62.75 1.42 o 2 3 1 107.62 108.81 8.52 o 3 3 1 11.15 12.14 1.27 o 4 3 1 15.27 15.50 1.23 o 5 3 1 6.37 5.82 1.70 o 6 3 1 0.12 0.34 1.43 o 7 3 1 21.70 20.94 1.71 o 8 3 1 11.48 11.70 1.59 o 9 3 1 10.60 8.38 1.86 o 10 3 1 7.11 5.86 2.19 o -8 4 1 0.59 1.46 1.88 o -7 4 1 1.19 0.93 1.66 o -6 4 1 0.80 1.33 1.50 o -5 4 1 8.03 8.47 1.52 o -4 4 1 0.01 -0.10 1.71 o -3 4 1 3.49 2.76 1.56 o -2 4 1 0.25 0.23 1.56 o -1 4 1 21.80 21.64 1.44 o 0 4 1 30.20 32.99 1.89 o 1 4 1 21.56 23.19 1.70 o 2 4 1 29.02 33.18 1.58 o 3 4 1 0.09 -0.64 1.47 o 4 4 1 2.95 1.21 1.47 o 5 4 1 26.16 26.40 1.75 o 6 4 1 0.24 0.09 1.41 o 7 4 1 2.26 2.19 1.56 o 8 4 1 0.36 -1.40 1.90 o -5 5 1 7.31 6.50 2.68 o -4 5 1 17.06 16.88 2.28 o -3 5 1 1.51 4.26 2.21 o -2 5 1 0.36 0.52 1.58 o -1 5 1 0.62 -0.11 1.44 o 0 5 1 10.40 10.23 1.76 o 1 5 1 13.65 10.65 2.13 o 2 5 1 0.17 0.52 1.74 o 3 5 1 0.02 0.36 1.88 o 4 5 1 14.73 14.59 1.88 o 5 5 1 7.38 6.73 1.84 o -4 0 2 358.66 356.24 15.03 o -2 0 2 494.73 556.21 14.21 o 0 0 2 91.17 74.92 4.06 o 2 0 2 2055.28 2008.20 198.21 o 4 0 2 1574.75 1708.98 65.82 o 6 0 2 693.13 746.11 10.67 o 8 0 2 171.43 191.35 5.03 o -10 1 2 92.66 117.91 7.96 o -9 1 2 130.12 145.38 9.37 o -8 1 2 36.13 39.46 4.30 o -7 1 2 40.71 40.15 4.49 o -6 1 2 272.14 262.98 38.17 o -5 1 2 27.16 25.56 1.70 o -4 1 2 614.28 589.23 13.06 o -3 1 2 521.02 437.77 25.73 o -2 1 2 2573.41 2254.96 130.75 o -1 1 2 966.75 833.44 50.96 o 0 1 2 827.16 717.06 40.84 o 1 1 2 1.27 2.55 1.53 o 2 1 2 2426.99 2291.35 69.53 o 3 1 2 23.17 25.59 1.54 o 4 1 2 7.26 6.60 1.31 o 5 1 2 249.44 231.70 19.93 o 6 1 2 930.91 990.30 25.01 o 7 1 2 1.69 2.03 1.24 o 8 1 2 91.84 91.33 2.78 o 9 1 2 82.08 88.16 4.53 o 10 1 2 1.37 2.10 2.71 o 11 1 2 0.71 0.20 2.72 o 12 1 2 20.22 0.08 4.16 o -12 2 2 11.05 3.42 3.17 o -11 2 2 0.13 1.35 2.85 o -10 2 2 1.27 1.29 2.79 o -9 2 2 9.31 11.37 2.32 o -8 2 2 140.81 168.53 3.49 o -7 2 2 24.32 28.13 2.14 o -6 2 2 0.07 0.60 1.30 o -5 2 2 0.47 0.25 1.20 o -4 2 2 138.27 140.35 5.10 o -3 2 2 88.88 83.01 3.71 o -2 2 2 106.24 85.01 4.50 o -1 2 2 419.26 393.26 22.10 o 0 2 2 99.83 87.16 3.84 o 1 2 2 72.00 61.10 2.05 o 2 2 2 6.89 5.51 1.34 o 3 2 2 95.26 85.12 4.26 o 4 2 2 603.54 626.99 30.78 o 5 2 2 19.44 21.57 1.75 o 6 2 2 24.08 19.63 1.47 o 7 2 2 97.28 104.09 3.03 o 8 2 2 8.54 8.01 1.75 o 9 2 2 4.08 2.15 1.76 o 10 2 2 0.21 -0.15 1.86 o 11 2 2 0.00 0.69 1.99 o -10 3 2 0.57 -0.68 2.52 o -9 3 2 18.88 16.91 2.88 o -8 3 2 1.93 2.80 1.97 o -7 3 2 42.61 38.98 3.30 o -6 3 2 3.61 3.92 1.56 o -5 3 2 7.11 7.67 1.57 o -4 3 2 13.91 12.89 1.22 o -3 3 2 18.76 17.66 1.17 o -2 3 2 254.21 277.44 10.66 o -1 3 2 6.93 8.57 1.34 o 0 3 2 62.12 58.08 3.22 o 1 3 2 56.36 56.16 2.84 o 2 3 2 19.55 15.58 1.89 o 3 3 2 8.33 7.18 1.10 o 4 3 2 228.95 227.23 8.35 o 5 3 2 40.87 41.46 1.67 o 6 3 2 119.32 122.78 5.22 o 7 3 2 3.00 2.55 1.94 o 8 3 2 0.44 0.23 1.61 o 9 3 2 0.03 -0.43 1.79 o 10 3 2 14.33 10.31 2.63 o -8 4 2 0.53 -0.60 2.25 o -7 4 2 26.54 25.43 2.01 o -6 4 2 0.96 0.59 1.52 o -5 4 2 10.92 11.62 1.82 o -4 4 2 9.99 11.34 1.64 o -3 4 2 16.17 16.41 1.65 o -2 4 2 3.89 3.48 1.72 o -1 4 2 0.73 0.69 1.55 o 0 4 2 4.44 4.63 1.57 o 1 4 2 33.63 37.94 2.33 o 2 4 2 17.35 18.86 2.00 o 3 4 2 66.82 75.68 4.65 o 4 4 2 0.44 -0.65 1.75 o 5 4 2 16.91 16.79 1.51 o 6 4 2 34.81 31.52 1.71 o 7 4 2 1.65 0.59 1.84 o 8 4 2 2.79 2.09 2.29 o -5 5 2 26.50 25.84 3.82 o -4 5 2 2.80 4.45 2.30 o -3 5 2 1.04 1.05 2.10 o -2 5 2 23.82 23.48 2.13 o -1 5 2 3.22 3.37 1.56 o 0 5 2 3.82 3.28 1.68 o 1 5 2 18.79 17.12 1.70 o 2 5 2 4.78 5.03 1.90 o 3 5 2 0.00 1.41 2.03 o 4 5 2 3.37 4.74 1.93 o -6 0 3 286.86 318.72 9.08 o -4 0 3 1847.82 1668.85 93.58 o -2 0 3 1415.89 1583.67 12.17 o 0 0 3 2015.26 1840.96 50.49 o 2 0 3 2534.08 2590.30 34.86 o 4 0 3 916.84 986.53 20.86 o 6 0 3 5.00 7.20 2.14 o 8 0 3 82.63 99.51 3.61 o 10 0 3 105.53 117.35 4.88 o -10 1 3 1.53 1.62 3.36 o -9 1 3 28.14 30.36 3.38 o -8 1 3 30.22 27.85 2.91 o -7 1 3 0.77 1.43 2.06 o -6 1 3 247.12 269.19 15.52 o -5 1 3 165.73 184.07 8.67 o -4 1 3 0.90 2.65 1.36 o -3 1 3 1087.52 1003.32 51.40 o -2 1 3 1509.33 1283.71 14.20 o -1 1 3 169.10 156.47 7.26 o 0 1 3 53.09 52.50 2.53 o 1 1 3 2.28 1.44 1.34 o 2 1 3 1737.59 1737.16 58.65 o 3 1 3 1067.29 1047.53 72.31 o 4 1 3 347.13 315.03 11.77 o 5 1 3 34.63 44.02 1.64 o 6 1 3 91.35 103.91 2.96 o 7 1 3 15.58 16.61 1.34 o 8 1 3 147.53 169.33 2.78 o 9 1 3 21.85 23.36 2.21 o 10 1 3 0.99 0.31 2.34 o 11 1 3 1.59 0.88 2.77 o 12 1 3 16.71 -1.06 3.46 o -12 2 3 7.77 4.04 3.64 o -11 2 3 7.47 6.21 2.98 o -10 2 3 0.09 0.13 2.77 o -9 2 3 42.13 50.08 3.18 o -8 2 3 14.39 14.73 1.80 o -7 2 3 93.20 95.67 3.39 o -6 2 3 53.56 49.78 1.81 o -5 2 3 441.01 490.71 21.75 o -4 2 3 187.09 172.05 11.14 o -3 2 3 239.42 258.29 17.66 o -2 2 3 648.08 597.95 27.70 o -1 2 3 165.67 168.60 6.47 o 0 2 3 372.69 337.39 17.19 o 1 2 3 0.03 0.56 1.20 o 2 2 3 39.15 34.11 2.52 o 3 2 3 60.57 55.09 2.27 o 4 2 3 206.30 208.55 13.73 o 5 2 3 574.35 579.30 21.89 o 6 2 3 90.08 86.89 4.07 o 7 2 3 143.84 144.11 9.58 o 8 2 3 23.67 20.94 1.70 o 9 2 3 8.83 8.16 1.53 o 10 2 3 3.39 3.08 1.80 o 11 2 3 9.38 6.99 3.41 o -10 3 3 11.08 9.56 2.85 o -9 3 3 4.87 2.53 1.66 o -8 3 3 36.34 36.13 2.36 o -7 3 3 39.85 42.12 2.50 o -6 3 3 8.77 10.14 1.56 o -5 3 3 3.43 3.92 1.45 o -4 3 3 131.79 137.03 2.94 o -3 3 3 34.88 36.26 1.52 o -2 3 3 9.04 8.01 1.23 o -1 3 3 8.88 9.56 1.23 o 0 3 3 25.82 26.21 1.26 o 1 3 3 11.27 10.21 1.36 o 2 3 3 43.50 42.33 2.89 o 3 3 3 44.64 39.01 2.16 o 4 3 3 98.33 88.88 5.37 o 5 3 3 51.52 62.02 2.17 o 6 3 3 176.29 195.57 12.32 o 7 3 3 5.04 4.15 1.96 o 8 3 3 44.23 42.04 1.76 o 9 3 3 2.10 1.73 1.80 o 10 3 3 12.78 9.37 1.99 o -8 4 3 3.17 1.35 2.27 o -7 4 3 15.61 13.57 1.95 o -6 4 3 60.75 58.42 3.67 o -5 4 3 70.64 71.03 2.35 o -4 4 3 4.46 4.50 1.79 o -3 4 3 11.44 12.18 1.62 o -2 4 3 52.69 56.54 2.52 o -1 4 3 0.63 0.18 1.35 o 0 4 3 0.31 -1.56 1.56 o 1 4 3 62.25 64.00 2.90 o 2 4 3 6.75 6.73 1.60 o 3 4 3 11.23 12.50 1.44 o 4 4 3 134.06 140.43 9.30 o 5 4 3 82.48 82.23 5.35 o 6 4 3 65.65 62.42 2.18 o 7 4 3 7.32 6.15 1.76 o 8 4 3 2.81 4.20 2.07 o -4 5 3 38.98 36.49 2.29 o -3 5 3 50.16 61.57 2.68 o -2 5 3 19.14 18.30 2.14 o -1 5 3 0.02 0.29 1.96 o 0 5 3 0.71 1.06 1.62 o 1 5 3 1.80 1.37 1.79 o 2 5 3 43.89 47.43 3.50 o 3 5 3 19.66 19.87 2.34 o 4 5 3 3.17 4.66 2.08 o -6 0 4 638.70 729.27 44.48 o -4 0 4 3727.41 3632.66 122.91 o -2 0 4 233.87 243.24 26.25 o 0 0 4 466.86 446.25 19.76 o 2 0 4 2.67 0.42 1.91 o 4 0 4 520.94 519.43 46.65 o 6 0 4 277.87 301.27 7.52 o 8 0 4 82.07 88.68 6.98 o 10 0 4 16.81 16.19 3.26 o -10 1 4 3.02 2.50 3.37 o -9 1 4 14.23 15.60 2.90 o -8 1 4 136.42 160.81 14.98 o -7 1 4 12.01 13.77 1.91 o -6 1 4 111.60 105.48 8.62 o -5 1 4 0.83 0.76 1.29 o -4 1 4 160.31 162.24 7.41 o -3 1 4 127.26 127.42 7.93 o -2 1 4 632.75 651.74 28.07 o -1 1 4 753.30 731.33 20.01 o 0 1 4 21.72 21.00 1.34 o 1 1 4 986.11 952.68 51.43 o 2 1 4 41.84 42.06 1.46 o 3 1 4 72.45 70.33 3.31 o 4 1 4 717.48 709.39 37.54 o 5 1 4 116.91 113.17 7.52 o 6 1 4 4.32 3.82 1.11 o 7 1 4 0.03 -0.63 1.30 o 8 1 4 1.43 1.29 1.43 o 9 1 4 11.41 12.31 2.00 o 10 1 4 2.95 1.50 2.06 o 11 1 4 0.77 0.09 2.39 o 12 1 4 2.34 0.30 3.45 o -12 2 4 0.01 -0.97 3.96 o -11 2 4 6.06 4.84 2.98 o -10 2 4 2.89 2.92 2.84 o -9 2 4 2.09 2.53 2.77 o -8 2 4 102.95 99.93 3.81 o -7 2 4 203.40 214.53 9.09 o -6 2 4 45.40 43.21 2.30 o -5 2 4 72.63 69.84 5.14 o -4 2 4 301.76 289.86 12.50 o -3 2 4 544.87 585.66 17.05 o -2 2 4 297.55 288.40 16.22 o -1 2 4 22.75 23.46 1.37 o 0 2 4 107.75 100.92 3.59 o 1 2 4 3.85 3.77 1.33 o 2 2 4 857.92 903.90 17.93 o 3 2 4 1.75 1.19 1.30 o 4 2 4 254.27 251.44 6.96 o 5 2 4 60.76 51.58 2.80 o 6 2 4 48.37 54.05 1.71 o 7 2 4 122.07 127.70 2.20 o 8 2 4 4.94 6.46 1.39 o 9 2 4 21.12 18.69 1.62 o 10 2 4 32.98 35.78 3.67 o 11 2 4 3.75 0.12 2.78 o -10 3 4 0.77 0.98 2.41 o -9 3 4 1.87 1.19 1.53 o -8 3 4 1.02 0.70 1.97 o -7 3 4 8.98 7.39 1.80 o -6 3 4 736.63 741.58 36.40 o -5 3 4 261.43 276.86 16.89 o -4 3 4 142.11 157.27 8.31 o -3 3 4 40.69 39.37 1.55 o -2 3 4 76.46 66.59 2.43 o -1 3 4 6.68 8.56 1.24 o 0 3 4 6.67 8.00 1.22 o 1 3 4 33.91 28.74 2.83 o 2 3 4 18.17 16.33 1.21 o 3 3 4 2.33 1.78 1.27 o 4 3 4 114.05 132.00 5.44 o 5 3 4 109.07 109.60 5.31 o 6 3 4 271.66 321.91 3.30 o 7 3 4 85.66 88.37 3.49 o 8 3 4 3.50 1.98 2.03 o 9 3 4 1.66 2.59 1.53 o 10 3 4 1.78 0.04 2.09 o -8 4 4 21.79 19.11 3.74 o -7 4 4 3.47 2.08 1.69 o -6 4 4 21.60 20.37 1.65 o -5 4 4 16.42 16.99 1.49 o -4 4 4 83.72 86.65 5.75 o -3 4 4 7.54 9.76 1.43 o -2 4 4 35.09 39.24 2.01 o -1 4 4 38.43 40.09 2.31 o 0 4 4 8.78 11.37 1.61 o 1 4 4 3.05 3.84 1.58 o 2 4 4 27.24 30.08 1.61 o 3 4 4 39.23 45.60 1.80 o 4 4 4 104.83 110.98 4.91 o 5 4 4 9.23 7.05 2.03 o 6 4 4 0.10 -0.28 1.65 o 7 4 4 0.02 0.33 2.04 o 8 4 4 5.11 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