#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:53:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181200 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227996.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227996_Fobs loop_ _publ_author_name 'Barcon, Alan' 'Brunskill, Andrew P. J.' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _publ_section_title ; 4-Oxocyclohexaneacetic acid: catemeric hydrogen bonding and spontaneous resolution of a single conformational enantiomer in an achiral \e-keto acid ; _journal_coeditor_code SJ5037 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2576 _journal_page_last o2577 _journal_volume 66 _journal_year 2010 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8531 _cell_length_b 6.8531 _cell_length_c 17.3720 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8162 _cod_data_source_file sj5037Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090210RAL_AB224_0m in P4(3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.15 _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+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' 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 0 0 -20 318.78 303.13 9.63 o 0 1 -20 26.59 26.35 0.61 o 1 1 -20 58.88 60.94 1.45 o -1 2 -20 8.10 8.25 0.35 o 0 2 -20 9.79 10.70 0.47 o 1 2 -20 46.19 49.74 1.22 o 2 2 -20 43.68 47.16 1.22 o 0 1 -19 62.94 56.37 1.11 o 1 1 -19 111.04 113.07 2.02 o -1 2 -19 36.32 34.06 0.71 o 0 2 -19 2.38 1.57 0.40 o 1 2 -19 58.00 61.48 1.05 o 2 2 -19 20.83 22.41 0.67 o -2 3 -19 0.79 2.24 0.24 o -1 3 -19 30.96 29.50 2.07 o 0 3 -19 27.55 29.46 0.66 o 1 3 -19 2.32 2.65 0.56 o 2 3 -19 53.97 54.05 1.90 o 0 1 -18 15.07 15.72 0.47 o 1 1 -18 74.68 72.87 1.23 o -1 2 -18 26.47 28.19 0.63 o 0 2 -18 30.25 27.39 0.74 o 1 2 -18 61.24 56.80 0.92 o 2 2 -18 43.24 47.68 0.89 o -2 3 -18 4.51 5.09 0.32 o -1 3 -18 4.75 3.97 0.25 o 0 3 -18 91.11 91.10 1.29 o 1 3 -18 1.47 1.78 0.15 o 2 3 -18 7.49 8.94 0.39 o 3 3 -18 5.51 7.42 0.52 o -1 4 -18 78.71 74.61 2.59 o 0 4 -18 19.59 23.30 0.95 o 1 4 -18 3.64 5.18 0.35 o 0 1 -17 66.86 66.71 0.91 o 1 1 -17 0.39 0.49 0.16 o -1 2 -17 7.83 7.04 0.36 o 0 2 -17 10.29 13.45 0.42 o 1 2 -17 42.68 43.09 0.76 o 2 2 -17 36.01 32.44 0.69 o -2 3 -17 51.58 53.17 0.94 o -1 3 -17 57.71 55.63 0.94 o 0 3 -17 53.87 52.32 0.83 o 1 3 -17 4.98 8.10 0.28 o 2 3 -17 54.86 60.72 0.86 o 3 3 -17 9.11 12.25 0.41 o -2 4 -17 13.20 12.88 0.49 o -1 4 -17 1.18 1.13 0.30 o 0 4 -17 22.78 25.07 0.47 o 1 4 -17 6.35 5.91 0.31 o 2 4 -17 12.77 12.56 0.64 o 0 5 -17 17.82 16.75 0.69 o 0 0 -16 1074.63 999.26 20.52 o 0 1 -16 21.81 22.65 0.42 o 1 1 -16 57.51 56.28 0.79 o -1 2 -16 53.09 50.76 0.70 o 0 2 -16 12.32 10.07 0.27 o 1 2 -16 14.90 14.11 0.31 o 2 2 -16 45.62 53.16 0.76 o -2 3 -16 69.80 82.69 1.34 o -1 3 -16 36.71 34.80 0.70 o 0 3 -16 148.99 143.82 2.14 o 1 3 -16 41.61 47.28 0.74 o 2 3 -16 143.81 150.17 2.27 o 3 3 -16 43.12 46.71 1.15 o -2 4 -16 11.43 11.28 0.36 o -1 4 -16 95.61 96.56 1.38 o 0 4 -16 62.47 60.32 0.92 o 1 4 -16 16.98 20.63 0.47 o 2 4 -16 8.18 9.49 0.37 o -2 5 -16 6.74 8.98 0.52 o -1 5 -16 10.55 11.12 0.78 o 0 5 -16 0.13 0.84 0.52 o 1 5 -16 15.93 17.01 1.47 o 0 1 -15 23.06 20.86 0.39 o 1 1 -15 101.89 99.55 1.38 o -1 2 -15 50.20 56.57 0.73 o 0 2 -15 8.42 7.89 0.25 o 1 2 -15 203.86 190.41 2.14 o 2 2 -15 188.60 183.97 2.00 o -2 3 -15 89.83 86.14 1.37 o -1 3 -15 273.27 265.04 2.90 o 0 3 -15 27.03 27.33 0.49 o 1 3 -15 19.34 30.56 0.50 o 2 3 -15 40.24 44.45 0.71 o 3 3 -15 0.24 1.37 0.22 o -3 4 -15 8.11 9.05 0.35 o -2 4 -15 58.38 57.56 1.02 o -1 4 -15 118.33 123.54 1.75 o 0 4 -15 35.45 35.62 0.65 o 1 4 -15 73.17 83.99 1.40 o 2 4 -15 6.86 10.02 0.39 o 3 4 -15 5.11 8.29 0.34 o 4 4 -15 53.56 69.24 2.42 o -3 5 -15 29.84 27.80 1.04 o -2 5 -15 0.08 1.63 0.79 o -1 5 -15 58.06 54.39 1.34 o 0 5 -15 13.89 15.11 0.51 o 1 5 -15 1.24 3.53 0.31 o 2 5 -15 31.71 34.61 1.04 o 0 1 -14 14.11 9.51 0.24 o 1 1 -14 55.08 52.30 0.82 o -1 2 -14 65.56 75.59 0.91 o 0 2 -14 149.45 144.67 1.66 o 1 2 -14 290.07 269.20 2.94 o 2 2 -14 5.44 5.98 0.39 o -2 3 -14 88.24 84.20 0.95 o -1 3 -14 70.14 66.82 0.85 o 0 3 -14 420.47 415.34 4.35 o 1 3 -14 43.87 41.56 0.63 o 2 3 -14 24.68 28.79 0.49 o 3 3 -14 1.41 1.01 0.16 o -3 4 -14 17.81 18.96 0.85 o -2 4 -14 106.90 102.09 1.47 o -1 4 -14 104.58 105.30 1.34 o 0 4 -14 0.33 0.74 0.17 o 1 4 -14 35.99 36.35 0.59 o 2 4 -14 4.90 7.69 0.29 o 3 4 -14 58.18 60.73 0.97 o 4 4 -14 13.34 13.95 0.44 o -3 5 -14 28.03 27.77 0.99 o -2 5 -14 26.79 27.12 0.56 o -1 5 -14 12.00 10.42 0.37 o 0 5 -14 61.79 62.75 1.33 o 1 5 -14 21.26 17.53 0.51 o 2 5 -14 47.12 51.76 0.81 o 3 5 -14 9.72 13.64 1.04 o -2 6 -14 12.21 15.54 0.69 o -1 6 -14 13.88 15.71 0.69 o 0 6 -14 74.82 71.87 3.37 o 0 1 -13 60.91 58.41 0.70 o 1 1 -13 35.67 33.40 0.50 o -1 2 -13 5.53 9.26 0.25 o 0 2 -13 19.31 16.18 0.31 o 1 2 -13 107.74 103.87 1.24 o 2 2 -13 271.36 276.87 2.71 o -2 3 -13 77.31 71.81 0.78 o -1 3 -13 135.09 131.19 1.52 o 0 3 -13 115.74 109.78 1.29 o 1 3 -13 141.61 134.17 1.60 o 2 3 -13 56.09 55.83 0.69 o 3 3 -13 66.46 67.24 0.90 o -3 4 -13 2.43 3.94 0.30 o -2 4 -13 81.88 75.01 1.02 o -1 4 -13 186.12 182.25 2.37 o 0 4 -13 50.11 52.44 0.71 o 1 4 -13 71.97 79.38 0.99 o 2 4 -13 41.40 43.80 0.69 o 3 4 -13 49.57 53.31 0.82 o 4 4 -13 0.19 0.45 0.20 o -4 5 -13 0.43 1.04 0.35 o -3 5 -13 82.95 85.91 1.34 o -2 5 -13 11.65 13.30 0.39 o -1 5 -13 45.46 48.11 1.25 o 0 5 -13 67.70 68.14 1.04 o 1 5 -13 11.79 12.45 0.34 o 2 5 -13 16.48 18.62 0.44 o 3 5 -13 95.85 116.61 2.32 o -2 6 -13 54.08 49.90 1.73 o -1 6 -13 8.40 10.76 0.84 o 0 6 -13 30.08 32.64 0.80 o 1 6 -13 54.27 56.15 1.58 o 0 0 -12 94.85 82.19 1.78 o 0 1 -12 52.70 54.00 0.73 o 1 1 -12 34.24 32.37 0.50 o -1 2 -12 34.68 34.35 0.48 o 0 2 -12 24.16 23.63 0.36 o 1 2 -12 46.56 44.15 0.58 o 2 2 -12 131.55 134.87 1.37 o -2 3 -12 15.12 27.50 0.44 o -1 3 -12 43.01 45.81 0.65 o 0 3 -12 375.24 370.69 3.85 o 1 3 -12 122.15 115.59 1.28 o 2 3 -12 284.32 275.03 2.67 o 3 3 -12 66.80 68.74 0.93 o -3 4 -12 4.41 4.68 0.25 o -2 4 -12 9.10 10.39 0.32 o -1 4 -12 282.32 270.10 3.75 o 0 4 -12 118.26 118.92 1.52 o 1 4 -12 20.03 26.67 0.44 o 2 4 -12 36.79 38.21 0.61 o 3 4 -12 39.53 41.99 0.70 o 4 4 -12 66.55 69.18 1.53 o -4 5 -12 6.88 5.53 0.27 o -3 5 -12 10.59 10.58 0.34 o -2 5 -12 33.62 37.08 0.73 o -1 5 -12 17.02 17.57 0.39 o 0 5 -12 4.05 5.27 0.22 o 1 5 -12 42.47 43.39 1.06 o 2 5 -12 42.62 46.27 0.80 o 3 5 -12 35.75 33.53 0.90 o 4 5 -12 0.17 0.46 0.20 o -3 6 -12 7.57 10.36 0.52 o -2 6 -12 10.96 14.52 0.64 o -1 6 -12 25.82 30.53 0.75 o 0 6 -12 23.13 25.46 0.49 o 1 6 -12 12.28 12.09 0.37 o 2 6 -12 6.54 6.74 0.44 o 0 1 -11 321.27 334.01 3.17 o 1 1 -11 181.54 174.58 1.63 o -1 2 -11 48.98 45.42 0.60 o 0 2 -11 34.10 31.88 0.41 o 1 2 -11 48.81 50.30 0.59 o 2 2 -11 234.97 210.64 1.76 o -2 3 -11 206.18 186.73 1.72 o -1 3 -11 370.93 346.23 3.53 o 0 3 -11 8.57 10.49 0.25 o 1 3 -11 33.22 47.37 0.63 o 2 3 -11 13.37 21.52 0.36 o 3 3 -11 8.41 8.54 0.28 o -3 4 -11 32.57 30.70 0.64 o -2 4 -11 33.77 31.04 0.54 o -1 4 -11 2.15 5.12 0.47 o 0 4 -11 129.90 126.73 1.36 o 1 4 -11 87.80 88.79 0.98 o 2 4 -11 7.53 8.03 0.24 o 3 4 -11 6.73 5.60 0.27 o 4 4 -11 4.22 5.71 0.31 o -4 5 -11 3.97 3.23 0.29 o -3 5 -11 145.33 139.79 2.29 o -2 5 -11 41.72 39.96 0.80 o -1 5 -11 90.85 90.93 1.88 o 0 5 -11 74.36 74.59 1.57 o 1 5 -11 9.57 10.63 0.29 o 2 5 -11 41.15 37.69 0.74 o 3 5 -11 7.75 12.87 0.44 o 4 5 -11 4.62 4.29 0.29 o 5 5 -11 18.62 18.99 0.86 o -3 6 -11 23.41 23.69 0.59 o -2 6 -11 2.22 4.29 0.36 o -1 6 -11 23.86 25.24 0.50 o 0 6 -11 22.82 26.80 0.52 o 1 6 -11 20.80 23.44 0.56 o 2 6 -11 16.06 18.47 0.89 o 3 6 -11 25.00 26.38 0.89 o 0 1 -10 63.82 57.97 0.55 o 1 1 -10 77.76 76.67 0.76 o -1 2 -10 397.54 386.76 3.21 o 0 2 -10 488.94 477.04 4.05 o 1 2 -10 366.89 360.25 3.11 o 2 2 -10 354.20 346.66 3.42 o -2 3 -10 134.84 126.82 1.59 o -1 3 -10 45.79 46.59 0.67 o 0 3 -10 279.23 271.64 2.42 o 1 3 -10 153.18 151.06 1.97 o 2 3 -10 79.42 73.10 0.77 o 3 3 -10 6.61 7.26 0.26 o -3 4 -10 11.08 10.63 0.65 o -2 4 -10 95.44 90.47 1.19 o -1 4 -10 117.52 116.75 1.31 o 0 4 -10 77.92 74.71 0.86 o 1 4 -10 56.69 54.75 0.70 o 2 4 -10 5.83 8.97 0.25 o 3 4 -10 17.08 17.84 0.42 o 4 4 -10 27.73 26.27 0.82 o -4 5 -10 17.87 26.42 0.65 o -3 5 -10 30.27 31.79 0.74 o -2 5 -10 161.91 149.14 2.32 o -1 5 -10 10.55 10.54 0.31 o 0 5 -10 145.49 136.05 1.89 o 1 5 -10 56.77 50.79 0.76 o 2 5 -10 29.39 31.24 0.51 o 3 5 -10 50.25 52.49 0.91 o 4 5 -10 35.96 34.88 0.82 o 5 5 -10 12.61 10.19 0.86 o -4 6 -10 13.36 17.78 0.86 o -3 6 -10 29.81 30.51 1.02 o -2 6 -10 12.86 14.39 0.34 o -1 6 -10 15.90 15.68 0.39 o 0 6 -10 62.12 63.11 1.87 o 1 6 -10 42.26 51.85 0.95 o 2 6 -10 1.54 3.98 0.29 o 3 6 -10 3.53 3.27 0.26 o -1 7 -10 61.47 67.81 4.75 o 0 7 -10 6.63 5.83 0.78 o 1 7 -10 17.85 15.88 1.21 o 0 1 -9 578.40 612.60 5.56 o 1 1 -9 859.70 880.69 7.38 o -1 2 -9 20.74 32.70 0.39 o 0 2 -9 48.56 49.89 0.49 o 1 2 -9 384.08 378.21 3.28 o 2 2 -9 139.12 143.31 1.43 o -2 3 -9 15.81 15.99 0.27 o -1 3 -9 16.58 17.68 0.25 o 0 3 -9 19.87 20.50 0.29 o 1 3 -9 116.52 119.14 1.22 o 2 3 -9 39.50 36.04 0.48 o 3 3 -9 110.50 101.63 1.36 o -3 4 -9 68.58 73.86 2.29 o -2 4 -9 22.49 19.04 0.40 o -1 4 -9 473.79 444.11 5.02 o 0 4 -9 157.01 149.03 1.66 o 1 4 -9 59.82 74.05 1.12 o 2 4 -9 21.84 22.37 0.40 o 3 4 -9 12.98 12.16 0.32 o 4 4 -9 6.22 4.66 0.24 o -4 5 -9 9.80 8.52 0.52 o -3 5 -9 32.31 29.42 0.90 o -2 5 -9 153.02 142.35 1.76 o -1 5 -9 33.42 33.33 0.59 o 0 5 -9 111.52 116.45 1.51 o 1 5 -9 46.42 42.64 1.02 o 2 5 -9 3.10 6.92 0.45 o 3 5 -9 16.14 18.58 0.47 o 4 5 -9 6.56 7.70 0.34 o 5 5 -9 1.53 0.30 0.17 o -4 6 -9 45.95 44.01 1.31 o -3 6 -9 9.67 12.15 0.36 o -2 6 -9 66.25 64.61 1.63 o -1 6 -9 6.68 7.49 0.29 o 0 6 -9 20.17 21.14 0.55 o 1 6 -9 65.78 61.25 2.60 o 2 6 -9 8.05 8.94 0.39 o 3 6 -9 34.56 31.29 0.61 o 4 6 -9 6.86 10.36 0.86 o -2 7 -9 78.72 51.29 4.32 o -1 7 -9 24.97 26.09 1.45 o 0 7 -9 4.86 6.21 0.33 o 1 7 -9 38.06 39.75 1.06 o 2 7 -9 1.50 4.14 0.69 o 0 0 -8 73.43 68.53 1.37 o 0 1 -8 185.90 188.26 1.73 o 1 1 -8 169.23 163.91 1.57 o -1 2 -8 161.90 166.84 1.48 o 0 2 -8 30.44 30.96 0.32 o 1 2 -8 246.05 257.82 2.15 o 2 2 -8 179.81 196.03 1.63 o -2 3 -8 18.23 20.27 0.32 o -1 3 -8 3.45 20.19 0.36 o 0 3 -8 161.43 158.73 1.45 o 1 3 -8 487.05 462.53 4.17 o 2 3 -8 15.18 13.46 0.31 o 3 3 -8 7.52 6.67 0.22 o -3 4 -8 11.88 15.06 0.35 o -2 4 -8 12.80 15.20 0.50 o -1 4 -8 212.94 195.81 1.80 o 0 4 -8 69.97 68.15 0.72 o 1 4 -8 28.10 29.84 0.51 o 2 4 -8 109.31 99.07 1.61 o 3 4 -8 153.26 136.16 1.70 o 4 4 -8 166.22 158.96 3.32 o -4 5 -8 30.76 29.60 0.75 o -3 5 -8 10.40 16.73 0.64 o -2 5 -8 70.28 72.39 1.34 o -1 5 -8 70.27 69.53 0.97 o 0 5 -8 107.68 108.15 1.33 o 1 5 -8 28.95 30.93 0.77 o 2 5 -8 167.39 158.88 1.98 o 3 5 -8 168.95 155.73 2.24 o 4 5 -8 8.27 8.81 0.39 o 5 5 -8 24.01 22.28 0.61 o -4 6 -8 29.78 33.77 0.85 o -3 6 -8 4.19 4.98 0.40 o -2 6 -8 38.61 41.43 0.70 o -1 6 -8 1.99 3.43 0.28 o 0 6 -8 4.24 6.16 0.31 o 1 6 -8 27.94 23.89 0.92 o 2 6 -8 27.92 25.59 0.56 o 3 6 -8 14.84 16.04 0.43 o 4 6 -8 27.22 31.91 0.66 o -2 7 -8 28.53 26.91 0.67 o -1 7 -8 2.88 3.39 0.35 o 0 7 -8 1.58 1.62 0.22 o 1 7 -8 4.86 7.26 0.49 o 2 7 -8 3.92 4.94 0.32 o 0 1 -7 548.33 593.01 4.62 o 1 1 -7 218.25 214.14 1.65 o -1 2 -7 27.94 46.52 0.48 o 0 2 -7 325.69 330.62 2.55 o 1 2 -7 588.42 582.93 4.46 o 2 2 -7 72.15 78.68 0.75 o -2 3 -7 36.99 41.28 0.87 o -1 3 -7 381.46 367.13 3.64 o 0 3 -7 79.96 74.33 0.75 o 1 3 -7 340.06 364.26 3.39 o 2 3 -7 172.27 152.56 1.54 o 3 3 -7 154.37 148.23 1.50 o -3 4 -7 37.65 38.14 0.72 o -2 4 -7 53.82 50.00 0.63 o -1 4 -7 174.33 147.30 1.55 o 0 4 -7 11.49 12.98 0.25 o 1 4 -7 13.72 19.60 0.33 o 2 4 -7 55.52 43.71 0.56 o 3 4 -7 120.07 117.50 3.06 o 4 4 -7 47.54 47.99 1.05 o -4 5 -7 23.57 21.86 0.53 o -3 5 -7 69.53 63.30 1.21 o -2 5 -7 89.91 92.55 1.34 o -1 5 -7 25.11 24.91 0.46 o 0 5 -7 113.12 111.73 1.45 o 1 5 -7 18.61 17.01 0.73 o 2 5 -7 26.29 25.76 0.63 o 3 5 -7 17.35 19.49 0.50 o 4 5 -7 16.97 16.11 0.44 o 5 5 -7 20.34 19.80 0.54 o -4 6 -7 9.21 11.65 0.31 o -3 6 -7 18.11 19.67 0.43 o -2 6 -7 6.09 5.62 0.25 o -1 6 -7 6.30 5.30 0.27 o 0 6 -7 1.12 1.38 0.19 o 1 6 -7 8.87 12.60 0.69 o 2 6 -7 5.10 5.20 0.30 o 3 6 -7 5.65 6.75 0.33 o 4 6 -7 2.66 3.40 0.27 o -3 7 -7 18.61 6.04 1.55 o -2 7 -7 54.00 61.78 1.18 o -1 7 -7 16.54 19.19 0.56 o 0 7 -7 7.31 9.08 0.70 o 1 7 -7 39.39 38.23 1.12 o 2 7 -7 36.94 37.94 1.01 o 3 7 -7 12.68 14.33 1.04 o 0 1 -6 64.32 69.63 0.59 o 1 1 -6 39.93 39.15 0.34 o -1 2 -6 554.25 571.30 4.61 o 0 2 -6 781.29 808.02 6.10 o 1 2 -6 441.67 461.20 3.55 o 2 2 -6 988.04 1038.48 8.57 o -2 3 -6 148.89 144.69 2.67 o -1 3 -6 152.34 161.83 1.56 o 0 3 -6 160.14 168.12 1.72 o 1 3 -6 333.02 340.85 3.04 o 2 3 -6 159.58 156.84 1.73 o 3 3 -6 42.32 43.53 0.51 o -3 4 -6 48.62 41.54 0.69 o -2 4 -6 238.52 209.29 2.21 o -1 4 -6 140.27 134.67 1.35 o 0 4 -6 49.84 48.34 0.57 o 1 4 -6 88.86 80.64 0.86 o 2 4 -6 3.28 10.86 0.23 o 3 4 -6 15.19 14.58 0.41 o 4 4 -6 33.40 32.71 0.58 o -4 5 -6 5.31 6.90 0.25 o -3 5 -6 9.60 10.42 0.33 o -2 5 -6 274.10 255.60 3.88 o -1 5 -6 0.56 2.32 0.19 o 0 5 -6 214.11 213.94 4.46 o 1 5 -6 56.01 52.67 0.79 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