#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180953 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203344.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_2203344_Fobs loop_ _publ_author_name 'Gartenmann Dickson, Lukas' 'Hauser, J\"urg' 'Blaser, Adrian' 'Reymond, Jean-Louis' 'B\"urgi, Hans-Beat' _publ_section_title ; (1SR,2SR,4SR)-7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o381 _journal_page_last o382 _journal_volume 60 _journal_year 2004 _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 111.708 _cell_angle_gamma 90.000 _cell_length_a 5.2390 _cell_length_b 23.7090 _cell_length_c 5.6690 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7620 _cod_data_source_file om6216Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' oxabicyclohexene 2nd datardn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 72.82 _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 1626.38 1717.97 18.48 o 4 0 0 8.47 8.75 0.48 o 6 0 0 2.95 3.21 0.43 o 1 1 0 4024.67 4492.93 39.27 o 2 1 0 188.39 187.94 1.53 o 3 1 0 78.43 89.88 0.84 o 4 1 0 3.28 5.39 0.58 o 5 1 0 21.08 21.64 0.57 o 6 1 0 8.35 7.96 0.40 o 1 2 0 2004.73 2118.45 24.03 o 2 2 0 188.28 195.80 1.83 o 3 2 0 356.82 395.21 3.14 o 4 2 0 7.04 6.28 0.31 o 5 2 0 11.18 10.89 0.41 o 6 2 0 0.99 1.34 0.27 o 1 3 0 900.77 933.43 8.20 o 2 3 0 0.38 0.02 0.13 o 3 3 0 0.70 2.11 0.28 o 4 3 0 203.92 193.58 3.15 o 5 3 0 7.12 7.99 0.37 o 6 3 0 0.14 0.68 0.26 o 0 4 0 930.52 867.21 18.16 o 1 4 0 177.47 199.28 1.81 o 2 4 0 2.69 2.09 0.24 o 3 4 0 491.15 547.12 4.94 o 4 4 0 19.93 18.27 0.48 o 5 4 0 51.59 45.67 1.10 o 6 4 0 0.02 0.53 0.25 o 1 5 0 477.69 473.78 3.66 o 2 5 0 0.26 0.58 0.16 o 3 5 0 6.49 6.00 0.23 o 4 5 0 128.11 133.11 2.49 o 5 5 0 13.65 11.65 0.43 o 6 5 0 1.83 1.52 0.37 o 0 6 0 2766.23 2794.05 24.91 o 1 6 0 120.41 107.32 0.80 o 2 6 0 366.16 397.87 3.40 o 3 6 0 75.45 74.14 1.09 o 4 6 0 61.26 67.93 1.05 o 5 6 0 7.27 7.06 0.36 o 6 6 0 0.00 0.15 0.36 o 1 7 0 782.71 765.03 7.42 o 2 7 0 103.11 113.65 1.00 o 3 7 0 3.09 3.70 0.20 o 4 7 0 0.03 0.80 0.25 o 5 7 0 1.04 0.59 0.24 o 6 7 0 3.25 3.35 0.42 o 0 8 0 3760.09 3797.15 33.69 o 1 8 0 799.88 783.93 5.42 o 2 8 0 1.55 3.29 0.14 o 3 8 0 163.74 190.53 1.87 o 4 8 0 53.83 44.35 0.65 o 5 8 0 29.59 31.01 0.81 o 6 8 0 10.04 10.71 0.58 o 1 9 0 155.31 163.75 1.49 o 2 9 0 443.78 448.79 3.18 o 3 9 0 13.57 11.42 0.35 o 4 9 0 210.55 207.52 2.43 o 5 9 0 1.20 1.67 0.58 o 6 9 0 0.22 0.13 0.34 o 0 10 0 86.42 73.90 0.76 o 1 10 0 1169.00 1185.21 9.40 o 2 10 0 296.74 299.17 2.92 o 3 10 0 0.41 -0.21 0.21 o 4 10 0 34.78 31.23 0.59 o 5 10 0 24.49 23.69 0.62 o 1 11 0 245.89 263.56 1.90 o 2 11 0 506.07 494.89 5.11 o 3 11 0 20.99 18.41 0.36 o 4 11 0 0.04 -0.11 0.19 o 5 11 0 1.77 1.87 0.28 o 0 12 0 472.38 444.81 4.70 o 1 12 0 31.71 31.15 0.33 o 2 12 0 5.22 5.67 0.16 o 3 12 0 99.77 104.99 1.15 o 4 12 0 1.79 0.95 0.21 o 5 12 0 4.85 4.67 0.52 o 1 13 0 467.73 442.70 3.85 o 2 13 0 96.98 91.57 1.04 o 3 13 0 6.77 6.59 0.25 o 4 13 0 58.81 59.89 1.01 o 5 13 0 0.58 0.66 0.41 o 0 14 0 1598.58 1637.08 14.59 o 1 14 0 85.60 93.40 1.38 o 2 14 0 114.52 107.74 0.89 o 3 14 0 34.74 27.89 0.47 o 4 14 0 0.26 0.93 0.26 o 5 14 0 7.03 6.64 0.57 o 1 15 0 7.14 6.86 0.17 o 2 15 0 17.30 16.34 0.30 o 3 15 0 90.29 78.69 1.18 o 4 15 0 3.63 3.07 0.30 o 5 15 0 1.68 1.93 0.46 o 0 16 0 19.05 16.78 0.52 o 1 16 0 55.39 53.88 0.59 o 2 16 0 81.40 85.64 0.86 o 3 16 0 0.49 1.27 0.21 o 4 16 0 5.27 3.59 0.31 o 5 16 0 7.68 7.52 0.62 o 1 17 0 38.43 40.58 0.49 o 2 17 0 32.66 29.27 0.42 o 3 17 0 1.73 2.30 0.25 o 4 17 0 17.36 18.46 0.55 o 5 17 0 3.54 4.56 0.53 o 0 18 0 21.11 17.97 0.66 o 1 18 0 0.04 1.24 0.34 o 2 18 0 0.60 0.89 0.16 o 3 18 0 22.82 23.79 0.50 o 4 18 0 0.09 0.07 0.27 o 5 18 0 0.86 -0.45 0.45 o 1 19 0 2.65 2.58 0.27 o 2 19 0 20.44 22.92 0.38 o 3 19 0 4.55 4.72 0.27 o 4 19 0 18.90 20.96 0.60 o 5 19 0 0.04 -0.24 0.44 o 0 20 0 0.97 0.48 0.34 o 1 20 0 30.80 28.54 0.76 o 2 20 0 36.79 35.96 0.74 o 3 20 0 13.66 11.73 0.36 o 4 20 0 2.69 1.98 0.31 o 1 21 0 17.48 16.78 0.50 o 2 21 0 0.75 1.10 0.28 o 3 21 0 43.66 43.34 1.28 o 4 21 0 0.13 0.47 0.46 o 0 22 0 186.15 187.26 3.50 o 1 22 0 0.86 1.76 0.28 o 2 22 0 7.33 7.35 0.39 o 3 22 0 1.51 0.90 0.46 o 4 22 0 3.34 3.07 0.51 o 1 23 0 5.75 5.74 0.37 o 2 23 0 28.62 25.60 0.66 o 3 23 0 11.21 9.61 0.66 o 4 23 0 1.10 0.55 0.49 o 0 24 0 4.87 4.38 0.49 o 1 24 0 118.38 126.39 1.85 o 2 24 0 6.48 7.11 0.41 o 3 24 0 11.82 10.10 0.70 o 1 25 0 0.01 1.44 0.47 o 2 25 0 58.28 62.37 1.15 o 3 25 0 3.38 4.09 0.54 o 0 26 0 4.43 2.75 0.48 o 1 26 0 1.02 0.92 0.34 o 2 26 0 0.05 0.82 0.34 o 3 26 0 10.89 11.51 0.71 o 1 27 0 10.22 11.40 0.52 o 2 27 0 1.94 2.48 0.36 o 0 28 0 0.00 0.23 0.43 o 1 28 0 3.60 3.42 0.38 o 2 28 0 30.04 32.95 1.14 o 1 29 0 10.63 13.39 0.78 o 2 29 0 2.85 4.46 0.51 o 1 30 0 5.71 7.68 0.58 o -5 0 1 0.92 0.40 0.33 o -3 0 1 1.87 1.70 0.88 o -1 0 1 5303.11 5617.96 88.71 o 1 0 1 68.62 64.28 1.13 o 3 0 1 66.64 49.60 0.83 o 5 0 1 5.08 7.06 0.52 o -6 1 1 5.02 5.99 0.38 o -5 1 1 17.13 19.42 0.53 o -4 1 1 40.26 37.39 0.68 o -3 1 1 329.35 342.46 3.83 o -2 1 1 137.05 131.43 1.11 o -1 1 1 171.67 160.37 1.29 o 0 1 1 407.87 398.87 4.64 o 1 1 1 121.74 130.25 1.24 o 2 1 1 65.49 64.45 0.72 o 3 1 1 97.99 111.52 1.05 o 4 1 1 175.71 168.91 1.86 o 5 1 1 1.42 1.07 0.25 o -6 2 1 1.16 2.37 0.53 o -5 2 1 51.55 51.39 0.92 o -4 2 1 15.59 17.55 0.44 o -3 2 1 22.94 22.41 0.37 o -2 2 1 10.56 11.37 0.17 o -1 2 1 273.35 254.74 1.81 o 0 2 1 2796.16 2841.07 24.96 o 1 2 1 61.66 61.56 0.64 o 2 2 1 132.70 141.07 1.39 o 3 2 1 162.35 150.59 1.34 o 4 2 1 0.62 0.68 0.63 o 5 2 1 10.65 9.60 0.41 o -6 3 1 48.69 48.42 1.53 o -5 3 1 0.08 0.86 0.24 o -4 3 1 18.53 17.23 0.43 o -3 3 1 209.25 236.36 1.95 o -2 3 1 19.73 15.00 0.21 o -1 3 1 512.54 470.67 3.29 o 0 3 1 4692.34 4902.94 128.74 o 1 3 1 18.58 17.60 0.26 o 2 3 1 655.56 734.11 6.52 o 3 3 1 100.46 98.40 1.37 o 4 3 1 124.28 125.72 1.41 o 5 3 1 2.45 2.78 0.28 o -6 4 1 2.32 3.06 0.39 o -5 4 1 66.56 64.87 1.07 o -4 4 1 4.48 7.87 0.32 o -3 4 1 7.66 9.08 0.36 o -2 4 1 566.45 630.67 4.89 o -1 4 1 2774.32 2853.76 19.57 o 0 4 1 269.84 273.05 2.49 o 1 4 1 773.82 758.98 6.70 o 2 4 1 366.98 400.99 3.65 o 3 4 1 1.02 1.95 0.42 o 4 4 1 2.38 2.50 0.41 o 5 4 1 0.00 0.17 0.23 o -6 5 1 0.89 1.30 0.28 o -5 5 1 61.98 60.03 1.02 o -4 5 1 85.92 70.50 1.05 o -3 5 1 862.34 919.87 7.13 o -2 5 1 156.27 157.41 1.23 o -1 5 1 2891.30 3003.43 24.16 o 0 5 1 7.08 6.43 0.26 o 1 5 1 78.32 76.43 0.78 o 2 5 1 228.81 239.65 2.25 o 3 5 1 84.83 100.66 1.81 o 4 5 1 60.46 60.22 1.07 o 5 5 1 1.20 1.93 0.27 o -6 6 1 0.07 0.65 0.28 o -5 6 1 2.64 1.76 0.26 o -4 6 1 14.61 12.44 0.39 o -3 6 1 3.32 2.10 0.41 o -2 6 1 2.63 2.55 0.18 o -1 6 1 2.17 2.13 0.13 o 0 6 1 2508.87 2548.99 29.02 o 1 6 1 16.70 17.31 0.26 o 2 6 1 8.90 10.17 0.37 o 3 6 1 143.81 154.81 1.84 o 4 6 1 83.23 82.83 1.02 o 5 6 1 1.91 1.34 0.27 o -6 7 1 2.40 2.83 0.30 o -5 7 1 1.61 1.38 0.25 o -4 7 1 9.98 5.93 0.30 o -3 7 1 0.08 0.22 0.14 o -2 7 1 137.41 130.35 0.99 o -1 7 1 1702.17 1767.50 12.11 o 0 7 1 53.95 58.49 1.59 o 1 7 1 163.74 172.61 1.62 o 2 7 1 0.46 0.81 0.15 o 3 7 1 220.56 218.37 2.14 o 4 7 1 0.01 0.04 0.20 o 5 7 1 0.12 0.31 0.25 o -6 8 1 0.70 0.41 0.27 o -5 8 1 17.64 16.60 0.49 o -4 8 1 1.52 3.54 0.26 o -3 8 1 88.24 93.16 0.88 o -2 8 1 59.30 59.17 0.51 o -1 8 1 1.03 2.77 0.34 o 0 8 1 1255.90 1229.30 10.90 o 1 8 1 231.05 247.57 1.99 o 2 8 1 395.89 420.55 3.83 o 3 8 1 0.84 1.63 0.48 o 4 8 1 0.85 -0.02 0.20 o 5 8 1 0.00 0.23 0.26 o -6 9 1 0.00 0.30 0.44 o -5 9 1 0.12 0.31 0.37 o -4 9 1 177.95 178.31 2.31 o -3 9 1 112.78 116.90 1.07 o -2 9 1 12.63 8.43 0.16 o -1 9 1 252.69 250.71 1.80 o 0 9 1 143.21 144.76 1.45 o 1 9 1 898.35 928.88 7.32 o 2 9 1 3.48 3.43 0.29 o 3 9 1 75.95 71.71 0.87 o 4 9 1 0.18 0.87 0.22 o 5 9 1 0.05 0.40 0.40 o -6 10 1 1.58 2.72 0.38 o -5 10 1 57.97 53.68 0.96 o -4 10 1 6.17 7.72 0.38 o -3 10 1 4.20 4.30 0.18 o -2 10 1 35.56 39.91 0.39 o -1 10 1 120.63 134.84 1.02 o 0 10 1 19.25 20.34 0.77 o 1 10 1 236.11 231.42 1.88 o 2 10 1 48.34 50.81 0.63 o 3 10 1 1.01 1.63 0.28 o 4 10 1 34.04 32.41 0.72 o 5 10 1 5.12 4.10 0.49 o -6 11 1 10.81 9.29 0.41 o -5 11 1 7.03 7.84 0.38 o -4 11 1 5.24 6.50 0.27 o -3 11 1 1.52 2.80 0.16 o -2 11 1 13.85 17.58 0.24 o -1 11 1 196.65 194.32 1.44 o 0 11 1 1194.12 1179.54 15.62 o 1 11 1 103.39 114.55 1.24 o 2 11 1 250.17 241.07 2.29 o 3 11 1 0.00 0.33 0.21 o 4 11 1 136.52 136.33 3.97 o 5 11 1 0.65 0.08 0.39 o -6 12 1 0.81 0.36 0.35 o -5 12 1 18.83 19.59 0.61 o -4 12 1 0.09 0.43 0.20 o -3 12 1 56.84 51.75 0.59 o -2 12 1 8.42 8.94 0.18 o -1 12 1 25.08 28.27 0.33 o 0 12 1 15.71 12.69 0.25 o 1 12 1 58.55 56.69 0.56 o 2 12 1 9.14 10.14 0.34 o 3 12 1 6.14 9.50 0.37 o 4 12 1 31.65 31.63 0.76 o 5 12 1 0.06 0.50 0.39 o -5 13 1 0.04 0.50 0.25 o -4 13 1 0.36 0.61 0.20 o -3 13 1 64.22 62.05 0.67 o -2 13 1 5.37 5.85 0.16 o -1 13 1 85.32 79.10 0.67 o 0 13 1 31.41 30.72 0.37 o 1 13 1 42.90 43.82 0.59 o 2 13 1 58.41 59.44 0.94 o 3 13 1 145.65 144.93 2.01 o 4 13 1 4.01 3.77 0.34 o 5 13 1 3.30 2.84 0.43 o -5 14 1 6.77 7.15 0.37 o -4 14 1 69.49 62.71 0.99 o -3 14 1 17.35 13.51 0.28 o -2 14 1 276.07 271.81 2.00 o -1 14 1 3.74 4.31 0.22 o 0 14 1 10.25 8.81 0.18 o 1 14 1 106.29 114.67 1.23 o 2 14 1 0.92 1.56 0.23 o 3 14 1 26.99 26.78 0.62 o 4 14 1 0.08 -0.11 0.27 o -5 15 1 2.38 1.55 0.39 o -4 15 1 1.16 1.69 0.19 o -3 15 1 87.68 83.91 0.86 o -2 15 1 22.73 21.96 0.30 o -1 15 1 106.44 106.22 1.00 o 0 15 1 38.87 38.54 0.47 o 1 15 1 2.48 2.68 0.16 o 2 15 1 2.46 3.21 0.26 o 3 15 1 50.71 50.50 0.91 o 4 15 1 5.48 4.50 0.36 o -5 16 1 0.04 0.12 0.37 o -4 16 1 1.19 1.30 0.19 o -3 16 1 31.34 29.43 0.44 o -2 16 1 8.20 8.95 0.24 o -1 16 1 46.39 45.96 0.54 o 0 16 1 4.59 4.63 0.19 o 1 16 1 3.21 4.96 0.40 o 2 16 1 3.16 3.58 0.23 o 3 16 1 0.21 0.23 0.25 o 4 16 1 6.80 6.33 0.40 o -5 17 1 6.85 6.18 0.52 o -4 17 1 16.00 15.25 0.41 o -3 17 1 135.91 132.37 1.25 o -2 17 1 92.59 85.40 0.87 o -1 17 1 110.66 109.98 1.05 o 0 17 1 19.04 16.78 0.31 o 1 17 1 3.75 5.81 0.25 o 2 17 1 244.22 235.25 2.37 o 3 17 1 7.93 7.61 0.38 o 4 17 1 19.89 22.83 0.64 o -5 18 1 0.52 1.37 0.40 o -4 18 1 0.16 0.20 0.32 o -3 18 1 79.23 73.08 1.19 o -2 18 1 93.37 94.15 0.95 o -1 18 1 3.83 4.81 0.36 o 0 18 1 180.85 163.53 1.48 o 1 18 1 70.19 75.26 1.63 o 2 18 1 36.33 34.64 0.63 o 3 18 1 34.40 27.37 0.66 o 4 18 1 1.02 0.46 0.30 o -4 19 1 6.21 4.96 0.39 o -3 19 1 29.36 25.80 0.63 o -2 19 1 37.40 36.61 0.72 o -1 19 1 35.02 32.50 0.55 o 0 19 1 123.76 125.71 1.20 o 1 19 1 33.64 28.48 0.65 o 2 19 1 1.16 1.52 0.40 o 3 19 1 36.40 34.50 0.76 o 4 19 1 3.93 3.18 0.36 o -4 20 1 0.52 1.09 0.36 o -3 20 1 5.73 5.10 0.35 o -2 20 1 64.43 63.43 0.86 o -1 20 1 0.01 0.67 0.20 o 0 20 1 96.42 86.11 0.90 o 1 20 1 0.02 0.31 0.21 o 2 20 1 1.87 1.66 0.23 o 3 20 1 0.50 1.16 0.31 o 4 20 1 5.54 7.69 0.96 o -4 21 1 7.90 9.38 0.48 o -3 21 1 13.76 12.00 0.47 o -2 21 1 0.01 1.01 0.46 o -1 21 1 15.52 15.82 0.40 o 0 21 1 9.05 9.74 0.42 o 1 21 1 2.36 2.40 0.24 o 2 21 1 14.53 17.12 0.43 o 3 21 1 27.11 25.99 0.67 o 4 21 1 10.39 11.34 0.49 o -4 22 1 7.52 5.94 0.44 o -3 22 1 13.35 12.92 0.50 o -2 22 1 10.24 10.91 0.36 o -1 22 1 35.75 33.99 0.73 o 0 22 1 12.19 12.28 0.46 o 1 22 1 0.13 0.20 0.27 o 2 22 1 27.99 24.17 0.51 o 3 22 1 5.52 6.90 0.39 o 4 22 1 0.01 -0.07 0.38 o -4 23 1 2.70 2.90 0.40 o -3 23 1 24.05 24.23 0.94 o -2 23 1 24.73 25.97 1.16 o -1 23 1 19.46 19.33 0.56 o 0 23 1 0.05 0.56 0.28 o 1 23 1 49.38 47.07 0.93 o 2 23 1 13.63 13.16 0.52 o 3 23 1 0.00 0.24 0.47 o -4 24 1 1.93 2.89 0.52 o -3 24 1 0.00 -0.03 0.44 o -2 24 1 1.06 1.22 0.31 o -1 24 1 2.10 2.58 0.32 o 0 24 1 4.69 5.66 0.37 o 1 24 1 0.28 0.78 0.30 o 2 24 1 3.80 4.92 0.39 o 3 24 1 5.31 7.17 0.62 o -4 25 1 29.18 28.69 1.07 o -3 25 1 5.25 7.44 0.65 o -2 25 1 0.38 0.68 0.32 o -1 25 1 5.27 7.73 0.42 o 0 25 1 14.64 14.26 0.52 o 1 25 1 12.79 13.48 0.53 o 2 25 1 24.39 21.72 0.67 o -3 26 1 14.17 15.09 0.81 o -2 26 1 11.01 10.74 0.87 o -1 26 1 5.37 4.05 0.36 o 0 26 1 2.67 2.72 0.34 o 1 26 1 22.43 25.22 0.71 o 2 26 1 28.39 33.56 0.93 o -3 27 1 0.01 -0.38 0.46 o -2 27 1 11.44 12.19 0.74 o -1 27 1 18.76 19.81 0.81 o 0 27 1 0.34 1.33 0.32 o 1 27 1 0.00 0.41 0.33 o 2 27 1 10.59 9.70 0.70 o -2 28 1 0.11 0.00 0.44 o -1 28 1 1.73 1.99 0.33 o 0 28 1 5.89 6.60 0.43 o 1 28 1 2.21 1.76 0.35 o 2 28 1 0.01 0.07 0.47 o -1 29 1 10.89 12.22 0.50 o 0 29 1 6.92 8.71 0.46 o 1 29 1 8.45 10.76 0.69 o -1 30 1 8.82 11.65 0.66 o -6 0 2 50.64 48.18 1.35 o -4 0 2 234.13 222.33 3.76 o -2 0 2 420.85 388.91 5.12 o 0 0 2 7.03 11.20 0.34 o 2 0 2 241.90 265.66 3.12 o 4 0 2 3.31 2.64 0.29 o -6 1 2 4.52 4.50 0.38 o 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