#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/02/2220267.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_2220267_Fobs loop_ _publ_author_name 'Efthimiopoulos, Georgia' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _publ_section_title ; (2RS,8aRS)-6-Oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylic acid ; _journal_coeditor_code LH2720 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2292 _journal_volume 64 _journal_year 2008 _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 93.366 _cell_angle_gamma 90.000 _cell_length_a 6.2315 _cell_length_b 9.2296 _cell_length_c 17.2341 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8357 _[local]_cod_data_source_file lh2720Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 125.91 _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 16.76 21.55 0.48 o 2 0 0 0.16 0.07 0.23 o 3 0 0 0.40 0.10 0.19 o 4 0 0 1108.89 1073.95 21.33 o 5 0 0 41.54 43.95 0.80 o 6 0 0 628.03 625.07 10.98 o 7 0 0 40.25 35.32 1.06 o 1 1 0 2216.59 2187.96 31.30 o 2 1 0 191.65 192.04 2.47 o 3 1 0 546.50 594.37 9.34 o 4 1 0 256.65 257.02 4.11 o 5 1 0 310.71 297.69 3.51 o 6 1 0 300.96 279.43 3.31 o 7 1 0 3.92 3.67 0.16 o 0 2 0 13468.49 9671.76 932.62 o 1 2 0 2748.85 2565.54 52.57 o 2 2 0 236.20 251.07 3.47 o 3 2 0 223.27 225.90 3.57 o 4 2 0 0.05 0.22 0.13 o 5 2 0 64.46 63.45 0.83 o 6 2 0 36.65 37.87 0.63 o 7 2 0 9.54 10.99 0.29 o 1 3 0 58.34 59.79 0.80 o 2 3 0 394.63 436.34 6.58 o 3 3 0 65.75 55.97 1.03 o 4 3 0 23.01 26.44 0.50 o 5 3 0 4.15 4.21 0.30 o 6 3 0 0.07 0.25 0.09 o 7 3 0 35.09 43.73 2.39 o 0 4 0 226.91 253.77 5.01 o 1 4 0 127.73 133.80 2.10 o 2 4 0 140.28 180.69 2.85 o 3 4 0 2.05 2.61 0.23 o 4 4 0 330.68 323.48 2.96 o 5 4 0 628.13 610.39 6.33 o 6 4 0 44.49 45.77 0.63 o 1 5 0 33.85 34.98 0.81 o 2 5 0 75.64 75.22 1.50 o 3 5 0 84.29 92.15 1.39 o 4 5 0 19.17 22.30 0.40 o 5 5 0 85.99 86.48 1.07 o 6 5 0 5.81 5.21 0.18 o 0 6 0 209.64 205.28 6.20 o 1 6 0 151.56 153.37 2.71 o 2 6 0 27.81 29.57 0.49 o 3 6 0 48.93 37.43 0.61 o 4 6 0 60.92 70.76 1.03 o 5 6 0 163.16 176.77 1.96 o 6 6 0 234.23 230.91 2.69 o 1 7 0 73.35 67.31 0.76 o 2 7 0 1.44 0.96 0.10 o 3 7 0 9.33 8.16 0.27 o 4 7 0 24.61 26.22 0.49 o 5 7 0 28.29 28.15 0.49 o 0 8 0 199.52 178.29 2.55 o 1 8 0 4.51 4.78 0.20 o 2 8 0 243.77 236.30 2.65 o 3 8 0 57.49 59.29 0.86 o 4 8 0 148.13 147.86 3.20 o 5 8 0 35.69 36.56 0.73 o 1 9 0 8.38 9.70 0.26 o 2 9 0 22.45 24.50 0.42 o 3 9 0 88.83 90.26 1.17 o 4 9 0 12.91 12.62 0.37 o 0 10 0 2.09 2.09 0.24 o 1 10 0 369.22 387.70 4.03 o 2 10 0 13.56 13.15 0.30 o -7 1 1 5.76 5.55 0.22 o -6 1 1 79.97 74.66 1.05 o -5 1 1 182.67 175.67 1.96 o -4 1 1 145.37 143.06 2.59 o -3 1 1 0.61 1.13 0.26 o -2 1 1 861.94 859.56 10.79 o -1 1 1 47.42 45.83 0.56 o 0 1 1 746.23 727.14 9.91 o 1 1 1 1488.59 1434.96 17.69 o 2 1 1 2003.29 1990.20 56.06 o 3 1 1 0.12 1.71 0.17 o 4 1 1 6.92 5.88 0.25 o 5 1 1 82.54 77.90 1.10 o 6 1 1 16.20 18.60 0.46 o 7 1 1 47.99 52.65 0.83 o -7 2 1 15.60 15.09 0.35 o -6 2 1 46.76 53.20 0.73 o -5 2 1 22.50 19.98 0.39 o -4 2 1 304.66 312.71 5.83 o -3 2 1 218.24 216.06 3.43 o -2 2 1 1066.12 1055.40 15.68 o -1 2 1 62.70 48.68 0.66 o 0 2 1 4106.66 3591.54 112.64 o 1 2 1 1034.53 1058.28 12.96 o 2 2 1 2219.74 2391.15 48.18 o 3 2 1 192.01 189.78 3.03 o 4 2 1 74.48 82.02 1.49 o 5 2 1 37.59 39.51 0.59 o 6 2 1 96.83 106.77 1.40 o 7 2 1 31.40 31.84 0.56 o -7 3 1 67.11 77.97 2.65 o -6 3 1 0.04 0.49 0.15 o -5 3 1 203.74 207.80 2.30 o -4 3 1 94.19 101.98 1.44 o -3 3 1 385.42 396.10 6.15 o -2 3 1 159.68 132.50 1.90 o -1 3 1 602.34 575.53 6.70 o 0 3 1 78.17 87.24 1.15 o 1 3 1 305.66 309.99 4.18 o 2 3 1 1.58 0.17 0.09 o 3 3 1 274.96 262.53 5.00 o 4 3 1 15.17 11.36 0.27 o 5 3 1 48.20 47.90 0.68 o 6 3 1 31.72 31.69 0.50 o 7 3 1 270.35 294.30 4.65 o -6 4 1 0.79 1.88 0.41 o -5 4 1 34.92 32.88 0.55 o -4 4 1 55.69 57.78 0.80 o -3 4 1 42.92 37.22 0.87 o -2 4 1 286.71 311.17 4.77 o -1 4 1 492.75 507.20 7.49 o 0 4 1 60.89 57.61 0.97 o 1 4 1 43.40 44.93 0.72 o 2 4 1 626.84 680.00 10.24 o 3 4 1 69.90 95.08 2.22 o 4 4 1 144.26 136.44 1.43 o 5 4 1 14.06 10.75 0.28 o 6 4 1 28.94 32.88 0.50 o -6 5 1 89.27 91.88 1.08 o -5 5 1 153.00 151.36 1.73 o -4 5 1 3.00 3.91 0.21 o -3 5 1 15.50 10.94 0.30 o -2 5 1 265.12 259.51 4.60 o -1 5 1 82.95 91.40 2.12 o 0 5 1 38.71 35.98 0.70 o 1 5 1 46.82 47.86 0.88 o 2 5 1 295.76 304.52 5.36 o 3 5 1 51.41 49.86 0.69 o 4 5 1 54.00 46.07 0.65 o 5 5 1 37.17 30.60 0.49 o 6 5 1 81.82 71.87 0.88 o -6 6 1 0.95 0.75 0.15 o -5 6 1 45.85 45.39 0.64 o -4 6 1 97.41 91.32 1.26 o -3 6 1 583.80 551.34 8.40 o -2 6 1 4.47 3.84 0.17 o -1 6 1 280.83 294.69 4.98 o 0 6 1 62.03 52.69 1.08 o 1 6 1 144.01 139.47 1.72 o 2 6 1 20.72 14.15 0.25 o 3 6 1 12.21 10.71 0.58 o 4 6 1 367.01 329.65 3.97 o 5 6 1 17.77 17.07 0.34 o 6 6 1 2.63 2.64 0.16 o -5 7 1 7.21 7.35 0.26 o -4 7 1 472.01 475.46 5.44 o -3 7 1 35.53 33.00 0.57 o -2 7 1 234.64 216.47 2.34 o -1 7 1 253.18 245.29 2.33 o 0 7 1 28.38 26.49 0.34 o 1 7 1 30.64 31.68 0.41 o 2 7 1 669.93 617.94 5.88 o 3 7 1 1.40 2.82 0.17 o 4 7 1 30.85 33.58 0.57 o 5 7 1 27.89 25.35 0.45 o -5 8 1 0.27 0.84 0.24 o -4 8 1 67.55 71.73 1.09 o -3 8 1 992.16 1008.10 12.01 o -2 8 1 23.92 25.88 0.45 o -1 8 1 97.86 98.77 1.20 o 0 8 1 22.17 22.26 0.44 o 1 8 1 121.97 113.71 1.34 o 2 8 1 5.73 6.40 0.20 o 3 8 1 7.52 6.22 0.24 o 4 8 1 257.59 263.55 6.07 o 5 8 1 42.98 50.48 0.94 o -4 9 1 3.65 3.38 0.17 o -3 9 1 20.45 22.59 0.49 o -2 9 1 189.01 195.94 2.74 o -1 9 1 27.93 29.61 0.48 o 0 9 1 143.14 150.19 1.54 o 1 9 1 213.20 212.32 2.33 o 2 9 1 56.57 59.85 0.79 o 3 9 1 8.21 9.50 0.40 o 4 9 1 14.00 15.62 0.57 o -2 10 1 76.20 82.38 0.97 o -1 10 1 4.54 4.62 0.36 o 0 10 1 79.67 81.10 1.12 o 1 10 1 19.28 21.90 0.37 o 2 10 1 91.75 93.33 1.08 o 0 11 1 1.54 1.30 0.21 o -7 0 2 127.56 125.47 3.01 o -6 0 2 503.58 520.54 6.94 o -5 0 2 854.99 795.77 9.22 o -4 0 2 67.37 62.83 1.52 o -3 0 2 250.34 271.20 5.51 o -2 0 2 509.43 501.81 11.28 o -1 0 2 260.14 228.24 4.35 o 0 0 2 74.86 62.85 1.21 o 1 0 2 15854.03 15175.01 487.58 o 2 0 2 4461.44 4536.11 74.17 o 3 0 2 39.19 49.86 1.17 o 4 0 2 1292.58 1223.50 29.16 o 5 0 2 606.95 585.84 7.78 o 6 0 2 74.66 80.27 2.14 o 7 0 2 0.06 0.28 0.15 o -7 1 2 39.96 38.77 0.58 o -6 1 2 102.53 104.45 1.25 o -5 1 2 8.40 10.56 0.27 o -4 1 2 53.96 50.33 0.98 o -3 1 2 171.98 184.45 2.70 o -2 1 2 5.15 3.06 0.11 o -1 1 2 34.77 29.35 0.43 o 0 1 2 104.12 90.38 1.22 o 1 1 2 7851.19 7635.95 165.53 o 2 1 2 2780.27 3122.54 53.29 o 3 1 2 303.53 351.02 5.47 o 4 1 2 6.85 5.28 0.24 o 5 1 2 259.10 240.67 3.49 o 6 1 2 198.11 197.60 2.41 o 7 1 2 47.62 40.04 0.98 o -7 2 2 47.34 47.45 0.67 o -6 2 2 172.10 171.61 1.93 o -5 2 2 128.09 125.26 1.46 o -4 2 2 17.30 16.13 0.56 o -3 2 2 441.08 466.87 8.58 o -2 2 2 15.65 15.31 0.30 o -1 2 2 1426.20 1419.20 26.38 o 0 2 2 3738.99 3774.39 46.90 o 1 2 2 8113.59 7684.21 123.32 o 2 2 2 2704.52 2853.13 54.30 o 3 2 2 1007.95 1120.29 17.05 o 4 2 2 27.83 24.11 0.51 o 5 2 2 498.31 483.03 5.56 o 6 2 2 7.22 6.77 0.72 o 7 2 2 2.74 1.31 0.14 o -7 3 2 6.65 7.77 0.49 o -6 3 2 88.17 85.92 1.05 o -5 3 2 210.12 209.52 2.32 o -4 3 2 125.56 114.11 1.48 o -3 3 2 278.89 268.52 4.24 o -2 3 2 170.60 180.25 2.53 o -1 3 2 974.53 1025.96 14.38 o 0 3 2 61.90 49.70 0.69 o 1 3 2 393.61 432.08 5.80 o 2 3 2 1950.87 2199.86 50.04 o 3 3 2 23.83 23.03 0.60 o 4 3 2 3.42 4.12 0.14 o 5 3 2 202.56 198.44 2.45 o 6 3 2 30.79 26.04 0.48 o 7 3 2 19.00 21.95 0.41 o -6 4 2 4.87 5.92 0.31 o -5 4 2 65.46 66.57 1.76 o -4 4 2 109.19 98.41 1.06 o -3 4 2 106.02 123.00 2.84 o -2 4 2 154.52 159.68 2.96 o -1 4 2 237.24 251.92 3.82 o 0 4 2 382.01 422.94 6.26 o 1 4 2 3.24 2.11 0.13 o 2 4 2 69.26 72.13 1.37 o 3 4 2 16.86 14.21 0.46 o 4 4 2 1.99 0.37 0.08 o 5 4 2 0.19 0.42 0.14 o 6 4 2 113.57 121.46 1.40 o -6 5 2 5.73 9.30 0.23 o -5 5 2 206.68 208.85 2.31 o -4 5 2 198.43 183.35 2.04 o -3 5 2 763.73 725.57 10.14 o -2 5 2 0.43 0.19 0.10 o -1 5 2 1722.75 1749.90 39.93 o 0 5 2 150.08 157.58 2.48 o 1 5 2 154.78 160.92 2.53 o 2 5 2 55.93 59.40 1.25 o 3 5 2 0.22 1.11 0.09 o 4 5 2 144.69 138.44 1.59 o 5 5 2 158.19 151.49 1.73 o 6 5 2 16.91 18.71 0.33 o -6 6 2 162.27 162.93 2.07 o -5 6 2 4.97 6.13 0.26 o -4 6 2 77.95 82.99 1.14 o -3 6 2 101.83 105.30 1.37 o -2 6 2 298.75 279.27 3.03 o -1 6 2 0.02 0.94 0.15 o 0 6 2 84.40 84.04 1.62 o 1 6 2 37.70 36.47 0.58 o 2 6 2 4.91 5.78 0.17 o 3 6 2 314.75 309.12 3.09 o 4 6 2 100.47 84.22 1.19 o 5 6 2 36.04 26.06 0.43 o 6 6 2 148.24 145.59 3.39 o -5 7 2 1.44 1.71 0.16 o -4 7 2 76.42 78.63 1.08 o -3 7 2 241.04 243.36 2.91 o -2 7 2 17.45 19.58 0.37 o -1 7 2 25.83 26.04 0.41 o 0 7 2 67.92 75.72 0.74 o 1 7 2 70.70 65.09 0.77 o 2 7 2 88.46 90.92 1.27 o 3 7 2 9.52 10.50 0.25 o 4 7 2 193.02 183.28 2.16 o 5 7 2 0.87 0.88 0.18 o -5 8 2 0.00 0.33 0.14 o -4 8 2 12.61 13.80 0.32 o -3 8 2 196.47 202.20 2.84 o -2 8 2 13.92 13.50 0.46 o -1 8 2 1.54 1.39 0.13 o 0 8 2 46.32 43.77 0.57 o 1 8 2 16.69 15.01 0.30 o 2 8 2 21.06 20.48 0.36 o 3 8 2 82.14 78.80 0.98 o 4 8 2 20.44 22.03 0.41 o 5 8 2 0.22 0.13 0.12 o -4 9 2 65.01 63.52 1.15 o -3 9 2 40.66 48.56 0.80 o -2 9 2 50.23 55.85 0.74 o -1 9 2 94.55 97.27 1.17 o 0 9 2 11.02 10.38 0.27 o 1 9 2 139.92 141.56 1.62 o 2 9 2 9.02 9.65 0.23 o 3 9 2 20.67 20.36 0.33 o 4 9 2 0.06 0.19 0.09 o -3 10 2 19.33 22.27 0.72 o -2 10 2 4.03 4.48 0.24 o -1 10 2 73.09 81.15 0.98 o 0 10 2 124.25 134.45 1.72 o 1 10 2 20.17 19.29 0.34 o 2 10 2 24.11 25.48 0.43 o -7 1 3 5.65 5.99 0.20 o -6 1 3 162.92 167.66 1.74 o -5 1 3 35.34 32.37 0.47 o -4 1 3 226.96 230.13 3.41 o -3 1 3 125.26 127.26 1.91 o -2 1 3 4.58 3.97 0.14 o -1 1 3 86.23 86.06 1.04 o 0 1 3 721.45 706.97 8.24 o 1 1 3 3738.56 3761.64 48.39 o 2 1 3 834.45 849.02 10.38 o 3 1 3 66.12 79.55 1.37 o 4 1 3 194.64 184.22 3.33 o 5 1 3 126.48 118.85 1.60 o 6 1 3 90.08 96.51 1.27 o 7 1 3 58.64 58.43 0.89 o -7 2 3 112.34 114.69 1.42 o -6 2 3 211.73 212.65 2.33 o -5 2 3 588.70 557.71 5.80 o -4 2 3 6.92 8.88 0.24 o -3 2 3 540.59 565.36 7.99 o -2 2 3 1277.74 1347.76 16.98 o -1 2 3 791.03 768.40 8.84 o 0 2 3 3.95 2.44 0.13 o 1 2 3 5842.11 6284.36 76.76 o 2 2 3 43.07 32.19 0.54 o 3 2 3 1777.50 1861.53 28.18 o 4 2 3 20.42 24.08 6.99 o 5 2 3 80.73 84.35 1.16 o 6 2 3 18.04 16.36 0.42 o 7 2 3 87.49 100.68 1.85 o -7 3 3 35.62 39.35 0.79 o -6 3 3 133.22 134.42 1.54 o -5 3 3 470.09 448.46 4.71 o -4 3 3 522.30 499.51 5.45 o -3 3 3 339.73 365.78 5.70 o -2 3 3 43.59 43.64 0.66 o -1 3 3 46.40 44.85 0.60 o 0 3 3 284.73 248.44 3.15 o 1 3 3 50.35 46.73 0.73 o 2 3 3 51.38 55.88 1.57 o 3 3 3 49.39 69.20 1.43 o 4 3 3 68.65 63.03 0.70 o 5 3 3 27.22 31.11 0.50 o 6 3 3 7.01 8.88 0.26 o 7 3 3 10.85 14.91 0.39 o -6 4 3 16.29 19.59 0.36 o -5 4 3 21.26 20.54 0.39 o -4 4 3 0.27 0.73 0.09 o -3 4 3 97.48 109.43 2.56 o -2 4 3 0.14 0.85 0.16 o -1 4 3 725.28 686.46 8.58 o 0 4 3 18.84 17.74 0.35 o 1 4 3 2183.80 2366.93 31.47 o 2 4 3 73.78 82.93 1.42 o 3 4 3 0.30 0.24 0.08 o 4 4 3 29.91 37.80 0.56 o 5 4 3 9.32 17.86 0.36 o 6 4 3 0.01 1.24 0.84 o -6 5 3 286.65 293.76 3.42 o -5 5 3 8.96 10.21 0.26 o -4 5 3 5.95 5.47 0.23 o -3 5 3 98.73 104.16 1.68 o -2 5 3 20.19 18.45 0.53 o -1 5 3 655.02 621.17 10.16 o 0 5 3 97.95 89.66 1.50 o 1 5 3 24.61 24.44 0.53 o 2 5 3 1.55 0.80 0.18 o 3 5 3 74.86 81.35 1.02 o 4 5 3 4.85 7.46 0.23 o 5 5 3 109.14 110.21 1.31 o 6 5 3 9.38 6.10 0.18 o -6 6 3 94.03 96.57 2.04 o -5 6 3 26.66 25.77 0.48 o -4 6 3 107.40 104.76 1.23 o -3 6 3 284.31 262.84 3.11 o -2 6 3 1030.70 999.41 13.86 o -1 6 3 143.03 143.88 1.88 o 0 6 3 95.62 105.71 1.43 o 1 6 3 3.66 1.82 0.12 o 2 6 3 177.44 161.42 1.69 o 3 6 3 54.31 45.51 0.55 o 4 6 3 281.97 298.63 4.87 o 5 6 3 38.79 31.94 0.49 o 6 6 3 96.07 100.23 2.40 o -5 7 3 94.72 97.91 1.45 o -4 7 3 78.19 80.45 1.09 o -3 7 3 32.07 35.78 0.61 o -2 7 3 119.01 111.39 3.23 o -1 7 3 273.54 255.88 2.74 o 0 7 3 548.46 510.88 4.05 o 1 7 3 57.42 54.70 0.68 o 2 7 3 21.85 21.25 0.38 o 3 7 3 3.77 4.81 0.18 o 4 7 3 29.45 34.36 0.52 o 5 7 3 2.60 1.14 0.11 o -5 8 3 1.13 1.46 0.22 o -4 8 3 281.88 299.44 3.47 o -3 8 3 304.67 314.61 5.04 o -2 8 3 466.75 461.83 5.56 o -1 8 3 46.63 45.12 0.65 o 0 8 3 59.89 54.33 0.67 o 1 8 3 3.76 3.17 0.16 o 2 8 3 341.43 339.40 3.32 o 3 8 3 27.82 31.25 0.57 o 4 8 3 172.30 170.84 3.39 o -4 9 3 1.27 0.73 0.12 o -3 9 3 0.02 0.34 0.20 o -2 9 3 0.01 0.23 0.09 o -1 9 3 739.03 749.27 7.67 o 0 9 3 154.01 159.57 1.80 o 1 9 3 59.40 55.76 0.99 o 2 9 3 59.05 61.92 0.89 o 3 9 3 50.87 50.30 0.61 o 4 9 3 5.55 5.17 0.32 o -3 10 3 67.15 67.59 1.69 o -2 10 3 229.51 245.90 3.94 o -1 10 3 20.24 22.63 0.42 o 0 10 3 206.60 211.12 2.57 o 1 10 3 138.92 137.05 1.53 o 2 10 3 87.96 76.30 1.13 o -7 0 4 76.85 76.92 1.44 o -6 0 4 305.00 305.20 4.32 o -5 0 4 755.00 764.92 11.89 o -4 0 4 514.52 506.06 8.76 o -3 0 4 446.06 501.55 10.93 o -2 0 4 8.68 7.87 0.28 o -1 0 4 481.90 419.97 7.73 o 0 0 4 412.71 384.37 9.10 o 1 0 4 1067.35 1050.07 17.57 o 2 0 4 1966.80 2035.14 43.30 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