#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213315.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_2213315_Fobs loop_ _publ_author_name 'Dufort, Marisa DeVita' 'Desai, Janish' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _publ_section_title ; (2S,4aR,8aS)-6-Oxoperhydronaphthalene-2-acetic acid: `conglomerate' crystallization and catemeric hydrogen bonding in a bicyclic \h-keto acid ; _journal_coeditor_code FL2124 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2753 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.462 _cell_angle_gamma 90.000 _cell_length_a 9.7431 _cell_length_b 6.0189 _cell_length_c 9.8090 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8310 _cod_data_source_file fl2124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 032207MDB in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.87 _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' 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 0 253.65 229.26 6.86 o 3 0 0 342.17 305.70 15.30 o 4 0 0 1.96 1.65 0.20 o 5 0 0 549.75 651.50 31.68 o 6 0 0 12.87 14.29 1.07 o 7 0 0 1.03 0.81 0.16 o 9 0 0 1.64 1.43 0.12 o 10 0 0 3.06 2.06 0.13 o 11 0 0 0.02 0.23 0.07 o 1 1 0 1888.25 1898.75 80.38 o 2 1 0 533.37 519.53 15.54 o 3 1 0 186.99 200.09 7.53 o 4 1 0 75.84 69.89 1.94 o 5 1 0 100.29 101.37 3.82 o 6 1 0 67.97 68.23 3.15 o 7 1 0 16.19 16.48 0.48 o 8 1 0 32.08 28.33 0.60 o 9 1 0 41.53 37.96 0.44 o 10 1 0 3.47 3.26 0.11 o 11 1 0 8.07 9.04 0.22 o 0 2 0 431.15 402.49 12.05 o 1 2 0 991.84 965.88 15.80 o 2 2 0 646.84 626.84 24.73 o 3 2 0 141.85 142.02 4.63 o 4 2 0 57.60 51.07 1.61 o 5 2 0 73.69 57.85 1.63 o 6 2 0 163.69 135.79 4.91 o 7 2 0 52.37 46.85 1.24 o 8 2 0 18.76 15.48 0.24 o 9 2 0 1.38 1.08 0.06 o 10 2 0 48.94 52.28 0.84 o 1 3 0 37.11 38.44 0.77 o 2 3 0 647.77 663.04 19.22 o 3 3 0 327.80 314.93 16.44 o 4 3 0 49.06 48.07 1.36 o 5 3 0 2.12 1.98 0.09 o 6 3 0 64.67 62.00 1.38 o 7 3 0 530.34 504.59 9.30 o 8 3 0 9.25 9.73 0.31 o 9 3 0 35.22 35.64 0.53 o 10 3 0 35.76 40.31 0.96 o 0 4 0 104.20 99.15 2.15 o 1 4 0 24.39 27.77 0.49 o 2 4 0 25.15 27.64 0.50 o 3 4 0 41.50 41.30 1.51 o 4 4 0 13.27 13.30 0.56 o 5 4 0 37.27 38.93 0.93 o 6 4 0 109.14 112.33 2.53 o 7 4 0 7.39 7.82 0.25 o 8 4 0 17.74 18.71 0.37 o 9 4 0 10.49 10.05 0.22 o 1 5 0 101.16 95.43 2.00 o 2 5 0 8.91 7.67 0.24 o 3 5 0 16.64 18.48 0.78 o 4 5 0 91.51 97.68 2.16 o 5 5 0 59.51 58.92 1.57 o 6 5 0 51.74 54.62 1.26 o 7 5 0 41.71 43.14 0.89 o 8 5 0 104.59 117.63 3.19 o 2 6 0 29.16 27.83 0.71 o 3 6 0 9.31 9.31 0.23 o 4 6 0 70.10 86.50 1.30 o 5 6 0 119.07 126.77 2.33 o 6 6 0 8.19 8.42 0.23 o -11 0 1 13.69 13.06 0.46 o -10 0 1 14.72 15.85 0.38 o -9 0 1 227.33 197.35 3.04 o -8 0 1 16.13 14.29 0.61 o -7 0 1 0.19 0.28 0.12 o -6 0 1 20.13 22.21 2.71 o -5 0 1 3.40 3.46 0.15 o -4 0 1 2483.38 2610.39 140.17 o -3 0 1 16.86 16.55 0.45 o -2 0 1 29.84 30.97 1.07 o -1 0 1 15.39 15.22 0.53 o 1 0 1 1903.92 1918.15 57.37 o 2 0 1 109.46 125.33 3.79 o 3 0 1 276.75 282.13 8.48 o 4 0 1 3335.11 2956.60 228.44 o 5 0 1 144.19 137.54 7.11 o 6 0 1 22.14 24.48 0.89 o 7 0 1 77.25 78.95 3.99 o 8 0 1 11.17 8.33 0.30 o 9 0 1 4.25 1.25 0.44 o 10 0 1 5.19 3.33 0.15 o -11 1 1 0.17 0.10 0.04 o -10 1 1 6.63 6.88 0.12 o -9 1 1 25.14 21.11 0.40 o -8 1 1 16.48 13.84 0.58 o -7 1 1 76.90 78.80 2.08 o -6 1 1 21.89 22.72 0.71 o -5 1 1 161.53 158.99 6.92 o -4 1 1 337.17 310.04 12.94 o -3 1 1 151.53 132.24 2.80 o -2 1 1 265.92 242.49 5.39 o -1 1 1 1601.22 1515.69 45.33 o 0 1 1 205.28 210.46 3.77 o 1 1 1 430.11 433.90 9.18 o 2 1 1 101.97 96.15 2.59 o 3 1 1 1118.83 1119.71 47.42 o 4 1 1 850.89 876.84 30.31 o 5 1 1 10.44 10.19 0.37 o 6 1 1 34.69 33.42 2.96 o 7 1 1 18.95 20.84 0.58 o 8 1 1 22.48 16.41 0.41 o 9 1 1 12.14 8.41 0.14 o 10 1 1 9.91 9.48 0.17 o -11 2 1 80.76 83.04 1.07 o -10 2 1 5.30 6.70 0.14 o -9 2 1 4.82 5.29 0.12 o -8 2 1 129.69 121.20 1.71 o -7 2 1 126.24 115.97 3.54 o -6 2 1 125.15 116.45 3.29 o -5 2 1 71.47 59.88 3.99 o -4 2 1 75.02 73.93 1.89 o -3 2 1 210.38 202.95 8.07 o -2 2 1 83.76 85.27 2.90 o -1 2 1 392.32 385.61 18.70 o 0 2 1 292.52 306.38 5.95 o 1 2 1 946.35 953.15 18.45 o 2 2 1 156.11 174.47 3.72 o 3 2 1 5.58 4.87 0.14 o 4 2 1 90.27 87.04 3.57 o 5 2 1 244.83 231.79 9.95 o 6 2 1 490.38 460.51 18.42 o 7 2 1 48.80 47.70 1.40 o 8 2 1 11.75 12.66 0.17 o 9 2 1 5.67 5.34 0.22 o 10 2 1 25.31 30.92 0.60 o -10 3 1 42.56 44.37 0.67 o -9 3 1 12.42 12.89 0.26 o -8 3 1 11.73 11.75 0.47 o -7 3 1 423.29 410.10 10.83 o -6 3 1 470.58 445.82 9.88 o -5 3 1 27.19 25.48 0.74 o -4 3 1 220.16 217.78 9.23 o -3 3 1 80.89 82.31 2.28 o -2 3 1 313.91 329.71 8.58 o -1 3 1 82.06 83.00 1.20 o 0 3 1 11.77 11.92 0.37 o 1 3 1 148.92 151.29 2.20 o 2 3 1 284.68 311.04 16.96 o 3 3 1 107.56 125.13 2.05 o 4 3 1 17.67 16.76 0.44 o 5 3 1 12.91 11.96 0.32 o 6 3 1 158.18 143.34 4.52 o 7 3 1 213.16 204.81 5.49 o 8 3 1 10.12 9.89 0.13 o 9 3 1 10.24 9.59 0.23 o -9 4 1 5.72 6.60 0.12 o -8 4 1 42.37 43.01 0.44 o -7 4 1 51.35 48.44 1.00 o -6 4 1 33.69 31.17 0.80 o -5 4 1 10.28 10.16 0.32 o -4 4 1 44.09 41.84 2.02 o -3 4 1 49.16 51.34 1.15 o -2 4 1 15.74 17.99 0.41 o -1 4 1 19.71 18.94 0.37 o 0 4 1 56.79 59.94 0.93 o 1 4 1 6.87 7.54 0.20 o 2 4 1 20.59 23.25 0.76 o 3 4 1 3.78 3.90 0.15 o 4 4 1 37.42 36.52 1.33 o 5 4 1 0.58 0.84 0.06 o 6 4 1 81.22 84.26 2.66 o 7 4 1 36.07 36.48 1.12 o 8 4 1 1.72 1.75 0.06 o 9 4 1 3.37 3.72 0.20 o -8 5 1 29.12 32.77 0.85 o -7 5 1 8.46 8.77 0.25 o -6 5 1 18.71 21.03 0.28 o -5 5 1 122.44 123.20 2.56 o -4 5 1 46.45 48.65 0.60 o -3 5 1 12.33 13.46 0.58 o -2 5 1 6.45 6.65 0.22 o -1 5 1 128.64 128.22 2.62 o 1 5 1 8.53 8.70 0.24 o 2 5 1 14.28 13.36 0.33 o 3 5 1 77.83 71.05 1.20 o 4 5 1 13.41 18.45 0.65 o 5 5 1 2.81 2.97 0.16 o 6 5 1 48.25 47.26 1.28 o 7 5 1 2.51 3.14 0.15 o -6 6 1 11.57 12.06 0.25 o -5 6 1 58.98 64.69 1.40 o -4 6 1 27.58 22.82 0.40 o -3 6 1 15.03 15.10 0.52 o 2 6 1 7.79 8.14 0.31 o 3 6 1 1.92 1.89 0.13 o 4 6 1 60.34 57.11 0.89 o 5 6 1 102.62 113.23 5.33 o -11 0 2 58.15 63.92 1.70 o -10 0 2 31.94 35.03 0.67 o -9 0 2 15.01 14.73 0.43 o -8 0 2 337.07 312.10 15.49 o -7 0 2 104.82 103.74 2.09 o -6 0 2 10.97 11.91 0.53 o -5 0 2 96.58 89.22 1.76 o -4 0 2 81.88 87.24 3.29 o -3 0 2 0.29 0.73 0.18 o -2 0 2 24.96 19.81 0.68 o -1 0 2 252.13 242.17 7.27 o 0 0 2 5756.01 5615.14 167.53 o 1 0 2 76.78 86.08 2.64 o 2 0 2 532.29 489.63 14.66 o 3 0 2 186.53 220.30 6.67 o 4 0 2 13.96 14.56 2.03 o 5 0 2 699.15 826.73 27.29 o 6 0 2 14.78 16.01 0.80 o 7 0 2 11.00 10.83 0.81 o 8 0 2 16.47 16.90 0.46 o 9 0 2 12.07 12.27 0.37 o 10 0 2 2.51 1.44 0.15 o -11 1 2 1.94 1.87 0.08 o -10 1 2 10.67 10.20 0.15 o -9 1 2 138.75 131.32 2.15 o -8 1 2 23.96 23.67 1.00 o -7 1 2 39.42 40.02 1.12 o -6 1 2 80.19 87.90 1.77 o -5 1 2 33.66 34.56 0.85 o -4 1 2 62.95 59.94 0.99 o -3 1 2 430.97 508.32 33.61 o -2 1 2 20.53 17.74 0.41 o -1 1 2 3608.31 3667.57 158.21 o 0 1 2 4429.73 4351.32 91.86 o 1 1 2 357.00 375.85 7.26 o 2 1 2 363.18 382.33 11.86 o 3 1 2 46.07 45.76 0.98 o 4 1 2 317.21 318.39 30.30 o 5 1 2 230.29 236.00 9.75 o 6 1 2 44.33 43.85 3.23 o 7 1 2 46.61 47.49 1.87 o 8 1 2 12.91 17.67 0.32 o 9 1 2 32.72 30.47 0.34 o 10 1 2 30.39 33.46 0.47 o -11 2 2 54.40 66.59 0.89 o -10 2 2 21.67 23.23 0.27 o -9 2 2 29.80 28.63 0.45 o -8 2 2 126.99 125.47 4.55 o -7 2 2 466.12 443.64 11.72 o -6 2 2 129.45 120.12 4.96 o -5 2 2 66.69 61.36 3.43 o -4 2 2 333.69 347.75 5.68 o -3 2 2 50.25 60.58 1.05 o -2 2 2 312.27 332.61 6.73 o -1 2 2 437.59 488.11 10.38 o 0 2 2 463.32 471.00 9.21 o 1 2 2 365.18 383.16 7.83 o 2 2 2 241.00 286.21 20.35 o 3 2 2 73.86 76.51 3.56 o 4 2 2 161.87 154.13 2.74 o 5 2 2 82.89 76.08 1.75 o 6 2 2 383.86 391.01 16.95 o 7 2 2 76.64 76.70 2.65 o 8 2 2 9.50 8.08 0.13 o 9 2 2 2.01 2.25 0.10 o 10 2 2 33.66 36.35 0.40 o -10 3 2 7.56 9.48 0.15 o -9 3 2 11.07 11.84 0.21 o -8 3 2 47.81 44.75 0.76 o -7 3 2 107.39 103.73 1.63 o -6 3 2 135.06 137.71 3.59 o -5 3 2 68.23 68.45 2.04 o -4 3 2 37.77 41.22 0.86 o -3 3 2 378.68 380.49 5.13 o -2 3 2 476.48 500.64 7.20 o -1 3 2 11.74 12.70 0.25 o 0 3 2 334.30 343.50 5.51 o 1 3 2 101.04 107.88 3.18 o 2 3 2 74.89 77.68 4.28 o 3 3 2 34.28 24.97 0.84 o 4 3 2 109.66 104.81 2.41 o 5 3 2 1.56 1.51 0.08 o 6 3 2 20.26 23.35 0.68 o 7 3 2 170.00 170.21 3.93 o 8 3 2 0.50 1.15 0.04 o 9 3 2 12.19 12.91 0.25 o -9 4 2 16.62 18.82 0.29 o -8 4 2 10.32 10.22 0.53 o -7 4 2 65.90 64.06 1.62 o -6 4 2 28.23 25.39 0.53 o -5 4 2 7.07 6.19 0.21 o -4 4 2 26.49 25.15 0.42 o -3 4 2 279.09 267.18 3.16 o -2 4 2 175.30 180.92 2.03 o -1 4 2 247.94 239.16 6.12 o 0 4 2 54.03 57.86 1.23 o 1 4 2 4.34 4.59 0.28 o 2 4 2 18.27 21.64 0.73 o 3 4 2 100.14 103.23 2.34 o 4 4 2 24.91 26.37 0.52 o 5 4 2 3.90 3.81 0.15 o 6 4 2 247.14 246.10 9.16 o 7 4 2 79.90 82.22 2.43 o 8 4 2 45.87 45.38 1.12 o -8 5 2 2.61 3.46 0.14 o -7 5 2 6.75 7.39 0.16 o -6 5 2 30.53 31.00 0.35 o -5 5 2 203.06 202.72 1.88 o -4 5 2 16.37 15.98 0.26 o -3 5 2 52.27 50.89 0.89 o -2 5 2 14.65 14.91 0.36 o -1 5 2 315.43 308.16 4.82 o 0 5 2 200.54 203.88 4.32 o 1 5 2 6.63 6.47 0.27 o 2 5 2 39.88 37.49 0.90 o 3 5 2 1.15 1.42 0.09 o 4 5 2 19.44 15.56 0.41 o 5 5 2 42.36 41.48 1.60 o 6 5 2 3.00 2.92 0.16 o 7 5 2 5.04 4.58 0.12 o -6 6 2 3.85 4.27 0.14 o -5 6 2 4.55 5.63 0.17 o -4 6 2 64.96 70.96 1.08 o -3 6 2 15.23 17.57 0.39 o -2 6 2 0.39 1.15 0.17 o 1 6 2 6.27 5.97 0.36 o 2 6 2 11.83 11.15 0.29 o 3 6 2 10.55 12.02 0.31 o 4 6 2 31.36 35.41 0.72 o 5 6 2 94.33 87.85 2.26 o -11 0 3 51.52 55.30 0.95 o -10 0 3 37.74 37.29 0.71 o -9 0 3 18.96 17.68 0.58 o -8 0 3 140.36 134.47 3.29 o -7 0 3 29.26 28.98 0.69 o -6 0 3 30.61 38.54 0.84 o -5 0 3 111.79 109.98 2.17 o -4 0 3 78.86 94.90 1.84 o -3 0 3 195.43 209.90 5.41 o -2 0 3 102.82 102.69 3.15 o -1 0 3 189.04 199.35 6.02 o 0 0 3 188.65 188.68 5.70 o 1 0 3 285.12 280.93 8.48 o 2 0 3 42.42 46.65 1.51 o 3 0 3 7.49 7.66 0.36 o 4 0 3 0.85 0.86 0.11 o 5 0 3 0.58 1.51 0.82 o 6 0 3 14.06 15.46 1.54 o 7 0 3 14.27 13.91 0.41 o 8 0 3 0.11 0.29 0.09 o 9 0 3 5.10 5.42 0.26 o 10 0 3 14.42 13.91 0.42 o -11 1 3 3.64 3.36 0.10 o -10 1 3 12.03 11.46 0.20 o -9 1 3 147.77 143.96 1.53 o -8 1 3 117.00 124.43 3.40 o -7 1 3 123.10 131.07 4.36 o -6 1 3 1.57 0.87 0.10 o -5 1 3 101.41 101.97 1.53 o -4 1 3 213.11 219.61 3.18 o -3 1 3 200.50 225.27 4.59 o -2 1 3 219.58 218.20 4.28 o -1 1 3 282.67 289.85 5.64 o 0 1 3 706.28 721.84 19.41 o 1 1 3 176.60 186.23 8.53 o 2 1 3 124.86 135.13 3.96 o 3 1 3 402.37 442.09 9.41 o 4 1 3 386.46 410.42 7.15 o 5 1 3 219.62 210.68 9.42 o 6 1 3 42.65 43.96 3.71 o 7 1 3 0.52 0.52 0.09 o 8 1 3 19.51 19.86 0.25 o 9 1 3 32.55 35.25 0.46 o 10 1 3 21.94 26.50 0.57 o -11 2 3 56.67 65.77 0.75 o -10 2 3 25.12 23.70 0.28 o -9 2 3 74.11 72.34 1.05 o -8 2 3 105.33 100.93 3.38 o -7 2 3 417.64 403.11 7.77 o -6 2 3 54.34 50.57 0.73 o -5 2 3 243.80 255.69 4.59 o -4 2 3 92.16 94.37 1.80 o -3 2 3 415.59 491.80 7.13 o -2 2 3 899.03 1002.27 20.85 o -1 2 3 8.07 4.68 0.14 o 0 2 3 138.02 145.43 2.08 o 1 2 3 210.84 234.79 2.78 o 2 2 3 268.17 314.13 10.36 o 3 2 3 221.61 219.99 3.80 o 4 2 3 324.00 322.07 6.00 o 5 2 3 1.22 1.26 0.12 o 6 2 3 172.55 178.70 5.03 o 7 2 3 33.98 32.96 0.50 o 8 2 3 14.00 14.50 0.19 o 9 2 3 2.73 3.31 0.08 o -10 3 3 9.87 11.24 0.18 o -9 3 3 6.63 7.18 0.13 o -8 3 3 6.92 7.31 0.12 o -7 3 3 14.97 14.14 0.25 o -6 3 3 101.89 98.55 2.16 o -5 3 3 7.26 8.17 0.16 o -4 3 3 131.99 126.50 1.47 o -3 3 3 68.25 73.99 0.98 o -2 3 3 134.47 133.23 1.70 o -1 3 3 192.08 205.31 3.34 o 0 3 3 166.78 187.59 3.05 o 1 3 3 16.72 20.43 1.16 o 2 3 3 151.31 146.72 5.68 o 3 3 3 107.75 109.44 1.88 o 4 3 3 9.15 8.42 0.19 o 5 3 3 15.28 14.30 0.33 o 6 3 3 49.18 49.00 1.50 o 7 3 3 23.64 21.19 0.38 o 8 3 3 3.57 3.69 0.18 o 9 3 3 12.13 13.83 0.54 o -9 4 3 0.21 0.54 0.04 o -8 4 3 24.98 25.29 0.79 o -7 4 3 151.10 145.01 1.24 o -6 4 3 98.29 94.38 0.87 o -5 4 3 164.08 147.38 2.12 o -4 4 3 17.80 19.03 0.35 o -3 4 3 88.29 87.85 1.03 o -2 4 3 165.33 169.06 1.76 o -1 4 3 249.22 247.14 5.39 o 0 4 3 10.19 12.21 0.29 o 1 4 3 59.47 55.89 2.41 o 2 4 3 7.06 7.53 0.25 o 3 4 3 106.19 86.28 2.15 o 4 4 3 27.33 25.26 0.74 o 5 4 3 23.82 23.23 0.43 o 6 4 3 85.32 77.74 2.53 o 7 4 3 6.35 7.98 0.28 o -8 5 3 13.00 13.01 0.43 o -7 5 3 47.83 42.82 0.56 o -6 5 3 5.26 4.53 0.12 o -5 5 3 64.01 59.27 0.61 o -4 5 3 60.15 56.80 0.63 o -3 5 3 14.16 13.89 0.26 o -2 5 3 3.19 3.81 0.14 o -1 5 3 31.16 30.17 0.95 o 0 5 3 179.73 176.88 2.59 o 1 5 3 12.03 11.57 0.37 o 2 5 3 11.79 11.79 0.23 o 3 5 3 37.38 33.69 0.74 o 4 5 3 4.49 2.86 0.19 o 5 5 3 12.12 12.55 0.41 o 6 5 3 1.15 1.07 0.14 o -6 6 3 1.77 2.04 0.10 o -5 6 3 21.29 22.81 1.06 o -4 6 3 11.05 10.51 0.20 o -3 6 3 11.05 12.49 0.23 o -2 6 3 10.79 11.14 0.77 o -1 6 3 23.49 24.68 0.80 o 0 6 3 8.43 9.92 0.45 o 1 6 3 9.26 8.93 0.43 o 2 6 3 7.12 7.83 0.23 o 3 6 3 0.22 0.36 0.08 o 4 6 3 2.58 3.09 0.18 o -11 0 4 29.59 31.95 0.59 o -10 0 4 31.98 33.95 0.66 o -9 0 4 38.76 37.30 0.57 o -8 0 4 19.12 16.40 0.36 o -7 0 4 191.07 186.95 3.94 o -6 0 4 1.56 1.45 0.13 o -5 0 4 19.49 14.36 0.41 o -4 0 4 650.01 686.34 13.95 o -3 0 4 104.10 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