#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181050 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213036.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_2213036_Fobs loop_ _publ_author_name 'Lalancette, Roger A.' 'Thompson, Hugh W.' 'Kikolski, Elizabeth M.' 'Davison, Mark' _publ_section_title ; (2S*,4aR*,8aS*)-6-Oxoperhydronaphthalene-2-carboxylic acid: dual hydrogen-bonding modes in a bicyclic \z-keto acid ; _journal_coeditor_code SU3004 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1949 _journal_page_last o1951 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.674 _cell_angle_beta 91.907 _cell_angle_gamma 90.695 _cell_length_a 7.4089 _cell_length_b 11.3743 _cell_length_c 12.9478 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8323 _cod_data_source_file su3004Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 042606EK in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.85 _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, -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 1 0 0 165.62 140.77 2.13 o 2 0 0 351.72 312.20 2.47 o 3 0 0 15.63 13.30 0.74 o 4 0 0 44.61 45.60 0.85 o 5 0 0 0.18 0.83 0.28 o 6 0 0 108.92 113.64 1.84 o 7 0 0 126.21 127.25 2.63 o 8 0 0 0.21 1.41 0.71 o -8 1 0 10.78 7.93 0.75 o -7 1 0 224.74 213.77 3.07 o -6 1 0 40.70 41.48 1.68 o -5 1 0 36.26 34.24 1.01 o -4 1 0 26.56 23.51 0.65 o -3 1 0 113.94 94.18 1.04 o -2 1 0 506.13 442.51 5.70 o -1 1 0 38.37 47.58 1.21 o 1 1 0 50.62 38.43 0.94 o 2 1 0 482.15 522.91 4.48 o 3 1 0 231.68 270.43 4.49 o 4 1 0 433.52 442.72 4.53 o 5 1 0 16.59 14.38 0.67 o 6 1 0 631.88 620.03 4.81 o 7 1 0 388.43 379.71 4.58 o 8 1 0 3.72 3.73 1.12 o -8 2 0 35.51 32.14 1.17 o -7 2 0 434.90 430.95 3.58 o -6 2 0 100.44 100.43 2.70 o -5 2 0 543.17 567.13 4.64 o -4 2 0 4.27 7.29 0.83 o -3 2 0 193.97 174.82 3.51 o -2 2 0 40.93 31.86 0.73 o -1 2 0 24602.46 22016.32 460.30 o 0 2 0 4755.01 4610.32 47.84 o 1 2 0 1940.92 1861.21 19.69 o 2 2 0 5.83 6.00 0.37 o 3 2 0 102.85 103.80 1.50 o 4 2 0 677.96 700.88 4.62 o 5 2 0 370.44 374.23 3.33 o 6 2 0 19.86 21.18 0.74 o 7 2 0 1.34 0.91 0.52 o -8 3 0 23.08 21.89 1.33 o -7 3 0 37.37 33.23 1.11 o -6 3 0 6.40 6.83 0.69 o -5 3 0 891.20 901.73 7.62 o -4 3 0 58.54 58.64 1.28 o -3 3 0 244.18 259.08 2.30 o -2 3 0 54.63 54.64 0.95 o -1 3 0 314.27 310.29 3.22 o 0 3 0 1896.94 1887.77 17.45 o 1 3 0 1861.39 1782.25 15.32 o 2 3 0 773.60 851.13 5.81 o 3 3 0 277.95 326.50 2.74 o 4 3 0 9.48 10.68 0.72 o 5 3 0 189.81 190.01 2.53 o 6 3 0 322.32 327.56 4.27 o 7 3 0 2.75 3.15 0.90 o -8 4 0 18.97 12.87 2.11 o -7 4 0 29.57 30.39 1.04 o -6 4 0 531.48 515.63 5.45 o -5 4 0 386.70 388.99 8.11 o -4 4 0 1237.39 1267.36 12.69 o -3 4 0 244.05 230.09 3.12 o -2 4 0 17.99 23.18 2.38 o -1 4 0 433.43 485.67 4.71 o 0 4 0 30.17 31.86 0.74 o 1 4 0 75.97 86.45 1.22 o 2 4 0 277.35 311.80 2.54 o 3 4 0 158.54 165.28 1.77 o 4 4 0 5.90 5.33 0.59 o 5 4 0 18.34 23.49 0.91 o 6 4 0 12.87 9.80 0.98 o 7 4 0 53.17 52.68 2.85 o -8 5 0 64.34 55.80 3.62 o -7 5 0 15.94 17.35 1.63 o -6 5 0 1279.78 1206.32 10.66 o -5 5 0 123.74 123.85 4.40 o -4 5 0 48.39 50.31 2.11 o -3 5 0 353.66 358.26 4.68 o -2 5 0 5.42 7.47 0.49 o -1 5 0 96.40 111.69 1.48 o 0 5 0 13.73 20.06 1.02 o 1 5 0 638.66 657.27 4.42 o 2 5 0 748.31 851.63 5.65 o 3 5 0 56.54 65.71 1.44 o 4 5 0 3.49 4.32 1.40 o 5 5 0 0.03 -0.20 0.41 o 6 5 0 10.96 9.63 0.74 o 7 5 0 2.45 3.85 1.47 o -7 6 0 95.13 91.47 1.79 o -6 6 0 426.74 440.98 4.28 o -5 6 0 223.50 242.34 3.48 o -4 6 0 178.54 191.56 2.95 o -3 6 0 0.62 0.85 0.41 o -2 6 0 106.57 110.83 1.69 o -1 6 0 253.14 264.11 2.66 o 0 6 0 508.02 523.78 4.03 o 1 6 0 3174.14 3280.12 19.87 o 2 6 0 369.71 354.51 3.72 o 3 6 0 214.15 212.79 2.92 o 4 6 0 7.88 4.74 0.64 o 5 6 0 37.82 31.39 1.48 o 6 6 0 4.65 4.70 0.76 o 7 6 0 17.36 23.81 1.15 o -7 7 0 36.72 30.79 1.19 o -6 7 0 110.48 110.05 2.46 o -5 7 0 223.06 214.70 2.54 o -4 7 0 140.30 122.67 2.07 o -3 7 0 1.47 0.89 0.58 o -2 7 0 15.72 17.30 1.00 o -1 7 0 233.61 231.33 3.05 o 0 7 0 2.69 2.85 0.47 o 1 7 0 350.15 348.06 3.82 o 2 7 0 0.11 0.52 0.41 o 3 7 0 152.26 155.95 2.62 o 4 7 0 26.52 17.53 1.20 o 5 7 0 2.77 5.22 0.80 o 6 7 0 4.11 5.17 0.78 o 7 7 0 127.49 141.38 4.49 o -6 8 0 0.02 -0.16 1.46 o -5 8 0 644.57 645.92 5.02 o -4 8 0 202.13 189.65 2.13 o -3 8 0 32.09 22.64 0.74 o -2 8 0 27.40 25.01 1.02 o -1 8 0 24.80 26.47 0.92 o 0 8 0 108.75 113.09 2.58 o 1 8 0 13.43 16.38 1.31 o 2 8 0 241.30 226.76 2.86 o 3 8 0 3.61 7.41 0.75 o 4 8 0 9.49 14.84 1.10 o 5 8 0 74.13 82.20 2.72 o 6 8 0 90.81 89.10 2.00 o -6 9 0 60.31 64.58 1.78 o -5 9 0 51.38 38.99 2.11 o -4 9 0 187.91 182.68 3.09 o -3 9 0 44.19 35.91 1.11 o -2 9 0 22.66 25.84 0.82 o -1 9 0 81.19 74.98 1.16 o 0 9 0 23.89 23.34 0.71 o 1 9 0 34.16 31.63 0.92 o 2 9 0 14.50 13.63 1.02 o 3 9 0 0.96 0.33 0.51 o 4 9 0 1.93 4.04 0.80 o 5 9 0 0.30 -0.29 0.64 o -5 10 0 86.64 82.59 2.31 o -4 10 0 150.10 142.02 2.34 o -3 10 0 3.14 1.55 0.47 o -2 10 0 21.52 26.18 0.91 o -1 10 0 153.32 153.83 1.60 o 0 10 0 1.24 2.21 0.47 o 1 10 0 14.35 11.49 0.79 o 2 10 0 0.54 -0.42 0.71 o 3 10 0 16.11 26.10 1.38 o 4 10 0 43.14 49.04 1.70 o 5 10 0 80.09 79.26 2.79 o -3 11 0 3.49 3.73 0.85 o -2 11 0 46.35 42.45 1.81 o -1 11 0 0.90 0.17 0.43 o 0 11 0 76.62 84.68 1.73 o 1 11 0 0.07 0.59 0.48 o 2 11 0 0.47 0.25 0.46 o 3 11 0 0.39 1.02 0.54 o 4 11 0 12.28 21.75 1.51 o -2 12 0 114.16 124.21 2.16 o -1 12 0 0.33 1.20 0.55 o 0 12 0 6.06 6.00 0.53 o 1 12 0 25.38 16.93 0.84 o 2 12 0 66.15 65.60 2.31 o -3 -12 1 2.31 1.55 0.67 o -2 -12 1 20.55 19.49 1.08 o -1 -12 1 11.17 11.76 0.80 o 0 -12 1 27.01 30.30 1.35 o 1 -12 1 2.02 1.04 0.51 o 2 -12 1 27.08 28.43 1.89 o -4 -11 1 1.43 2.54 0.92 o -3 -11 1 2.01 4.15 0.73 o -2 -11 1 1.47 0.75 0.49 o -1 -11 1 2.86 3.27 0.59 o 0 -11 1 962.75 965.83 8.55 o 1 -11 1 133.33 139.85 3.33 o 2 -11 1 5.11 5.02 0.60 o 3 -11 1 0.00 -0.09 0.64 o 4 -11 1 60.19 58.90 1.93 o -5 -10 1 2.72 1.26 0.79 o -4 -10 1 1.37 3.36 0.76 o -3 -10 1 35.40 44.94 2.25 o -2 -10 1 26.41 27.26 1.10 o -1 -10 1 150.28 146.59 2.71 o 0 -10 1 1.01 2.11 0.36 o 1 -10 1 37.83 38.09 1.01 o 2 -10 1 2.60 1.49 0.41 o 3 -10 1 1.87 1.41 0.52 o 4 -10 1 116.61 114.19 2.16 o 5 -10 1 0.20 0.56 0.67 o -6 -9 1 6.79 9.61 1.02 o -5 -9 1 2.66 3.07 0.85 o -4 -9 1 0.02 3.09 0.67 o -3 -9 1 64.67 65.65 1.81 o -2 -9 1 156.96 141.91 2.34 o -1 -9 1 1528.43 1430.97 6.21 o 0 -9 1 237.87 228.39 2.70 o 1 -9 1 10.38 9.11 0.65 o 2 -9 1 9.05 12.36 0.65 o 3 -9 1 84.68 84.71 1.36 o 4 -9 1 29.63 27.14 0.86 o 5 -9 1 10.39 11.23 0.98 o -6 -8 1 2.02 2.08 0.61 o -5 -8 1 20.71 18.21 2.30 o -4 -8 1 39.50 25.41 1.13 o -3 -8 1 10.16 8.76 0.67 o -2 -8 1 68.37 64.23 2.27 o -1 -8 1 614.46 611.10 8.94 o 0 -8 1 89.41 87.88 1.78 o 1 -8 1 12.13 13.12 0.72 o 2 -8 1 208.20 192.06 2.10 o 3 -8 1 178.40 160.16 1.97 o 4 -8 1 287.31 275.15 3.04 o 5 -8 1 275.26 280.25 3.04 o 6 -8 1 19.12 20.87 0.95 o 7 -8 1 10.24 7.66 1.71 o -7 -7 1 32.63 28.11 2.22 o -6 -7 1 24.24 28.07 1.39 o -5 -7 1 159.95 135.34 3.58 o -4 -7 1 0.92 2.85 0.54 o -3 -7 1 50.88 42.64 1.36 o -2 -7 1 50.89 52.05 1.92 o -1 -7 1 658.66 665.34 5.80 o 0 -7 1 99.92 103.55 1.89 o 1 -7 1 131.79 135.40 2.22 o 2 -7 1 75.92 86.83 1.71 o 3 -7 1 30.40 29.36 1.04 o 4 -7 1 151.34 152.98 2.65 o 5 -7 1 43.53 42.59 1.26 o 6 -7 1 4.31 4.15 0.84 o 7 -7 1 3.25 6.77 1.19 o -7 -6 1 81.19 87.46 2.57 o -6 -6 1 338.38 334.43 5.75 o -5 -6 1 94.78 81.71 2.23 o -4 -6 1 17.96 17.52 1.25 o -3 -6 1 3.62 4.56 0.54 o -2 -6 1 2989.92 3027.27 32.89 o -1 -6 1 196.57 219.25 2.78 o 0 -6 1 9.88 8.61 0.52 o 1 -6 1 39.62 37.27 1.55 o 2 -6 1 9.58 7.71 0.62 o 3 -6 1 51.62 45.40 1.37 o 4 -6 1 29.91 32.21 1.27 o 5 -6 1 3.65 4.25 1.12 o 6 -6 1 68.47 69.15 1.90 o 7 -6 1 25.73 21.80 0.99 o -7 -5 1 0.25 -0.74 0.74 o -6 -5 1 621.27 632.03 9.09 o -5 -5 1 49.38 54.17 1.33 o -4 -5 1 3.54 7.04 0.69 o -3 -5 1 54.92 58.78 1.68 o -2 -5 1 1.33 4.26 0.39 o -1 -5 1 296.44 338.71 2.77 o 0 -5 1 1.46 2.50 0.74 o 1 -5 1 361.63 367.14 2.99 o 2 -5 1 623.60 647.94 5.11 o 3 -5 1 12.88 13.07 0.66 o 4 -5 1 101.29 103.23 1.81 o 5 -5 1 30.01 38.93 1.46 o 6 -5 1 76.65 76.54 1.55 o 7 -5 1 40.83 37.57 1.35 o 8 -5 1 16.04 16.16 1.11 o -7 -4 1 11.55 8.56 1.46 o -6 -4 1 43.94 46.91 1.11 o -5 -4 1 436.25 413.86 4.10 o -4 -4 1 249.91 246.15 3.30 o -3 -4 1 272.43 292.88 2.54 o -2 -4 1 4694.65 4745.12 23.87 o -1 -4 1 1632.08 1540.37 9.71 o 0 -4 1 212.96 213.94 2.89 o 1 -4 1 1248.46 1234.05 12.18 o 2 -4 1 26.52 36.84 0.93 o 3 -4 1 185.23 185.28 3.05 o 4 -4 1 167.96 183.66 2.40 o 5 -4 1 295.08 288.57 3.69 o 6 -4 1 84.47 76.69 1.61 o 7 -4 1 35.81 33.40 0.93 o 8 -4 1 2.00 1.14 0.54 o -8 -3 1 19.22 18.90 1.39 o -7 -3 1 11.39 11.70 1.01 o -6 -3 1 25.60 24.28 0.97 o -5 -3 1 1170.58 1130.97 8.04 o -4 -3 1 70.11 69.57 1.60 o -3 -3 1 189.55 183.96 2.20 o -2 -3 1 2816.72 2867.33 17.09 o -1 -3 1 1934.92 1955.37 21.19 o 0 -3 1 3162.37 3306.51 34.61 o 1 -3 1 3939.61 4104.09 42.83 o 2 -3 1 108.27 89.10 1.23 o 3 -3 1 53.19 50.31 0.91 o 4 -3 1 95.27 96.61 1.91 o 5 -3 1 79.53 85.37 1.59 o 6 -3 1 116.36 114.15 1.99 o 7 -3 1 98.02 95.80 2.15 o 8 -3 1 13.02 9.05 0.98 o -8 -2 1 21.60 25.47 1.40 o -7 -2 1 53.83 55.20 2.36 o -6 -2 1 789.36 785.21 7.38 o -5 -2 1 167.81 166.58 2.08 o -4 -2 1 48.18 42.58 0.92 o -3 -2 1 429.59 409.36 6.62 o -2 -2 1 702.15 674.93 4.76 o -1 -2 1 479.50 425.10 5.48 o 0 -2 1 348.37 337.79 4.43 o 2 -2 1 88.92 127.23 1.26 o 3 -2 1 785.89 822.19 5.06 o 4 -2 1 142.36 149.57 2.15 o 5 -2 1 103.53 109.47 1.75 o 6 -2 1 538.84 523.84 5.49 o 7 -2 1 80.90 66.20 2.77 o 8 -2 1 2.14 3.59 1.60 o -8 -1 1 10.84 13.30 0.80 o -7 -1 1 189.34 188.25 5.34 o -6 -1 1 699.20 673.17 4.15 o -5 -1 1 125.12 126.54 1.61 o -4 -1 1 100.96 104.71 1.29 o -3 -1 1 43.24 56.25 1.05 o -2 -1 1 561.76 493.25 6.27 o -1 -1 1 215.78 198.93 2.94 o 0 -1 1 6.10 -0.33 0.33 o 1 -1 1 498.50 428.96 5.33 o 2 -1 1 2.49 1.18 0.28 o 3 -1 1 545.16 592.35 5.15 o 4 -1 1 217.94 221.11 1.99 o 5 -1 1 330.05 301.92 2.96 o 6 -1 1 118.34 122.29 2.01 o 7 -1 1 646.28 614.04 7.00 o 8 -1 1 1.28 0.80 0.47 o -8 0 1 37.15 37.73 2.57 o -7 0 1 27.46 28.37 1.89 o -6 0 1 659.69 636.60 5.27 o -5 0 1 693.17 688.55 4.70 o -4 0 1 609.68 623.28 3.81 o -3 0 1 0.03 1.18 0.19 o -2 0 1 17.61 18.54 0.66 o -1 0 1 1111.36 1055.04 11.60 o 0 0 1 2.40 1.48 0.16 o 1 0 1 373.01 329.21 3.98 o 2 0 1 52.59 46.61 0.90 o 3 0 1 128.55 125.82 1.76 o 4 0 1 2.09 1.08 0.23 o 5 0 1 207.57 194.91 2.88 o 6 0 1 6.64 7.52 0.57 o 7 0 1 176.23 158.86 2.78 o 8 0 1 23.53 23.84 1.82 o -8 1 1 144.96 134.95 2.26 o -7 1 1 97.37 93.09 1.66 o -6 1 1 0.31 0.57 0.81 o -5 1 1 462.61 454.46 3.97 o -4 1 1 158.43 168.48 1.82 o -3 1 1 601.65 633.84 4.28 o -2 1 1 15.97 14.96 1.16 o -1 1 1 1013.49 1021.65 8.13 o 0 1 1 37.78 41.40 0.81 o 1 1 1 92.44 88.25 1.37 o 2 1 1 1148.91 1096.29 8.21 o 3 1 1 1635.43 1675.66 10.56 o 4 1 1 0.30 2.68 1.22 o 5 1 1 103.21 96.60 1.54 o 6 1 1 312.04 310.94 2.61 o 7 1 1 387.81 381.14 4.27 o -8 2 1 48.41 43.64 2.09 o -7 2 1 278.74 258.43 2.93 o -6 2 1 115.97 111.43 1.98 o -5 2 1 257.58 252.25 3.29 o -4 2 1 259.76 266.58 2.92 o -3 2 1 933.83 982.02 6.97 o -2 2 1 1619.92 1731.12 13.09 o -1 2 1 2236.87 2207.32 29.36 o 0 2 1 606.70 584.16 6.83 o 1 2 1 370.12 352.42 4.29 o 2 2 1 2089.01 2042.02 15.11 o 3 2 1 597.37 726.92 4.66 o 4 2 1 2.85 1.33 0.76 o 5 2 1 6.49 7.35 0.55 o 6 2 1 331.37 332.82 3.14 o 7 2 1 275.64 266.53 8.83 o -8 3 1 0.47 0.71 0.82 o -7 3 1 26.03 24.63 1.06 o -6 3 1 2.10 1.89 0.52 o -5 3 1 123.31 125.22 2.64 o -4 3 1 270.43 265.62 2.99 o -3 3 1 241.84 245.66 2.60 o -2 3 1 53.14 51.59 1.21 o -1 3 1 470.68 523.06 6.31 o 0 3 1 4230.32 4353.36 21.77 o 1 3 1 4600.73 4613.80 36.59 o 2 3 1 2375.50 2542.13 19.06 o 3 3 1 1069.36 1118.47 6.71 o 4 3 1 422.72 442.62 4.56 o 5 3 1 119.47 117.41 2.34 o 6 3 1 83.07 87.74 1.67 o 7 3 1 10.30 7.96 1.87 o -8 4 1 50.26 49.17 1.82 o -7 4 1 11.00 12.01 1.13 o -6 4 1 132.05 118.97 3.77 o -5 4 1 2.39 4.17 0.71 o -4 4 1 73.01 74.55 1.72 o -3 4 1 638.22 642.05 11.70 o -2 4 1 51.51 51.69 1.36 o -1 4 1 109.47 97.17 2.20 o 0 4 1 74.62 73.39 1.12 o 1 4 1 5686.40 5730.90 30.44 o 2 4 1 2826.10 3043.94 15.76 o 3 4 1 1.80 1.61 0.42 o 4 4 1 155.65 151.67 2.51 o 5 4 1 6.37 9.02 0.91 o 6 4 1 5.24 4.72 0.59 o 7 4 1 61.11 59.25 2.28 o -8 5 1 11.94 9.87 1.73 o -7 5 1 7.58 9.78 1.04 o -6 5 1 142.42 133.02 3.53 o -5 5 1 322.84 316.57 3.42 o -4 5 1 11.51 8.45 0.74 o -3 5 1 865.44 883.05 9.85 o -2 5 1 47.08 46.50 1.40 o -1 5 1 686.89 691.99 4.76 o 0 5 1 440.20 441.13 3.34 o 1 5 1 223.98 224.87 2.13 o 2 5 1 358.66 371.69 4.82 o 3 5 1 131.60 133.27 2.09 o 4 5 1 10.96 11.53 0.80 o 5 5 1 94.20 90.35 2.34 o 6 5 1 11.53 13.95 1.24 o 7 5 1 5.04 4.12 0.69 o -7 6 1 0.81 0.05 0.58 o -6 6 1 205.09 207.51 3.52 o -5 6 1 306.19 292.42 3.39 o -4 6 1 330.09 316.54 3.91 o -3 6 1 12.66 16.67 0.99 o -2 6 1 17.66 17.82 0.85 o -1 6 1 14.05 14.40 0.77 o 0 6 1 71.45 73.96 1.50 o 1 6 1 2873.09 2925.02 18.05 o 2 6 1 8.38 9.25 0.69 o 3 6 1 108.86 98.17 1.91 o 4 6 1 414.77 363.80 4.85 o 5 6 1 51.92 60.83 2.70 o 6 6 1 97.36 91.77 2.28 o 7 6 1 53.33 65.89 1.67 o -7 7 1 3.85 2.81 0.81 o -6 7 1 65.41 61.08 1.66 o -5 7 1 0.30 1.62 0.54 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