#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015669.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_2015669_Fobs loop_ _publ_author_name 'Malak, Muhammad H.' 'Baker, Daniel' 'Brunskill, Andrew P. J.' 'Thompson, Hugh W.' 'Lalancette, Roger A.' _publ_section_title ; (+-)-3-Oxocyclopentanecarboxylic acid: the smallest keto acid known to aggregate by catemeric hydrogen bonding ; _journal_coeditor_code AV3038 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o669 _journal_page_last o670 _journal_volume 62 _journal_year 2006 _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 111.862 _cell_angle_gamma 90.000 _cell_length_a 7.8564 _cell_length_b 7.9812 _cell_length_c 10.1367 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8320 _[local]_cod_data_source_file av3038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071106MM in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.55 _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 0 112.82 108.16 3.07 o 2 0 0 688.21 707.15 19.04 o 3 0 0 2022.44 2175.14 64.03 o 4 0 0 112.68 104.18 2.93 o 1 1 0 634.89 604.59 8.11 o 2 1 0 1888.20 1961.33 32.51 o 3 1 0 89.48 93.93 0.86 o 4 1 0 392.77 436.05 4.00 o 5 1 0 18.77 16.81 0.56 o 0 2 0 2476.09 2513.54 66.96 o 1 2 0 2229.51 2278.97 37.85 o 2 2 0 312.05 315.59 3.73 o 3 2 0 836.19 885.34 7.34 o 4 2 0 223.74 232.21 2.23 o 5 2 0 88.54 75.71 0.87 o 6 2 0 558.40 530.68 10.93 o 1 3 0 15.04 13.56 0.52 o 2 3 0 0.93 1.15 0.09 o 3 3 0 120.36 95.73 1.07 o 4 3 0 245.21 258.87 2.28 o 5 3 0 135.04 129.70 1.34 o 6 3 0 553.38 551.76 5.03 o 7 3 0 3.12 1.74 0.32 o 0 4 0 314.36 323.53 6.63 o 1 4 0 56.10 61.07 0.86 o 2 4 0 1102.34 1116.95 8.47 o 3 4 0 0.00 0.24 0.12 o 4 4 0 44.64 48.01 0.66 o 5 4 0 693.23 652.37 4.10 o 6 4 0 26.80 26.21 0.92 o 7 4 0 16.84 20.51 0.88 o 1 5 0 57.88 50.82 1.95 o 2 5 0 119.98 114.67 4.52 o 3 5 0 73.96 71.43 0.94 o 4 5 0 169.94 152.08 1.35 o 5 5 0 81.89 73.97 0.98 o 6 5 0 3.12 3.19 0.52 o 7 5 0 7.32 10.99 0.68 o 0 6 0 267.73 269.65 7.00 o 1 6 0 106.98 109.38 2.71 o 2 6 0 0.19 0.37 0.94 o 3 6 0 82.16 72.78 1.20 o 4 6 0 88.12 82.85 2.24 o 5 6 0 17.43 16.81 0.39 o 6 6 0 2.32 3.20 0.20 o 1 7 0 15.43 14.44 0.33 o 2 7 0 25.53 29.13 0.43 o 3 7 0 124.33 131.31 1.67 o 4 7 0 13.48 10.57 0.40 o 5 7 0 0.02 0.36 0.30 o 0 8 0 1.11 0.79 0.15 o 1 8 0 0.06 0.16 0.08 o 2 8 0 15.22 14.32 0.32 o 3 8 0 14.29 12.74 0.29 o 4 8 0 155.48 167.48 1.61 o 1 9 0 31.52 31.93 0.46 o 2 9 0 0.46 0.90 0.16 o -5 1 1 46.08 40.97 0.58 o -4 1 1 0.00 0.33 0.11 o -3 1 1 232.83 235.17 2.39 o -2 1 1 456.02 465.77 7.90 o -1 1 1 14.63 15.82 0.70 o 0 1 1 911.15 858.23 16.30 o 2 1 1 14.56 14.06 0.26 o 3 1 1 176.18 210.57 1.75 o 4 1 1 0.78 0.64 0.08 o 5 1 1 11.31 12.73 0.29 o -6 2 1 192.43 193.22 2.98 o -5 2 1 14.33 13.75 0.28 o -4 2 1 89.39 101.33 0.99 o -3 2 1 439.92 451.50 3.73 o -2 2 1 262.73 250.95 3.49 o -1 2 1 100.29 89.10 2.22 o 0 2 1 4304.79 3884.15 138.76 o 1 2 1 307.85 288.76 2.92 o 2 2 1 13.87 16.76 0.27 o 3 2 1 765.74 830.39 6.09 o 4 2 1 25.31 24.85 0.44 o 5 2 1 502.36 503.91 4.98 o 6 2 1 6.29 7.33 0.33 o -7 3 1 9.94 10.73 1.76 o -6 3 1 22.20 26.72 0.48 o -5 3 1 126.67 132.86 1.36 o -4 3 1 251.09 263.29 2.23 o -3 3 1 13.20 10.28 0.31 o -2 3 1 538.60 504.55 3.80 o -1 3 1 1667.79 1692.55 16.33 o 0 3 1 83.62 92.36 2.02 o 1 3 1 153.12 161.82 1.42 o 2 3 1 86.55 77.27 0.71 o 3 3 1 175.15 176.30 1.72 o 4 3 1 91.52 94.72 1.04 o 5 3 1 55.12 53.02 0.67 o 6 3 1 34.54 31.66 0.74 o 7 3 1 137.31 137.56 2.14 o -8 4 1 32.80 26.82 0.64 o -7 4 1 0.57 0.87 0.18 o -6 4 1 93.49 93.37 1.01 o -5 4 1 231.78 223.25 1.82 o -4 4 1 189.78 192.76 2.28 o -3 4 1 312.00 327.19 2.73 o -2 4 1 13.48 17.57 0.44 o -1 4 1 3.45 8.10 0.47 o 0 4 1 473.52 511.76 7.83 o 1 4 1 914.43 895.85 9.26 o 2 4 1 6.81 7.77 0.23 o 3 4 1 321.85 302.76 2.75 o 4 4 1 9.91 9.47 0.30 o 5 4 1 138.91 134.67 1.27 o 6 4 1 13.34 13.47 0.60 o 7 4 1 59.74 65.57 0.97 o -7 5 1 82.51 82.60 1.10 o -6 5 1 95.99 92.61 1.22 o -5 5 1 27.96 28.98 0.60 o -4 5 1 4.49 7.15 0.24 o -3 5 1 100.17 95.33 1.24 o -2 5 1 8.54 5.93 0.71 o -1 5 1 266.45 301.43 4.46 o 0 5 1 86.04 86.39 1.61 o 1 5 1 253.40 259.82 3.34 o 2 5 1 513.13 486.82 6.39 o 3 5 1 11.74 9.40 0.30 o 4 5 1 0.76 0.77 0.10 o 5 5 1 213.87 205.15 2.34 o 6 5 1 1.19 1.03 0.20 o 7 5 1 66.69 72.97 0.99 o -7 6 1 97.27 101.82 1.36 o -6 6 1 9.97 12.17 0.35 o -5 6 1 723.80 702.92 6.51 o -4 6 1 45.03 44.97 0.73 o -3 6 1 120.82 121.05 1.21 o -2 6 1 455.25 425.37 14.81 o -1 6 1 50.95 51.33 1.28 o 0 6 1 2.28 2.10 0.29 o 1 6 1 52.94 56.48 2.34 o 2 6 1 6.12 7.60 1.13 o 3 6 1 30.70 30.34 0.57 o 4 6 1 109.89 107.49 1.04 o 5 6 1 0.04 0.30 0.14 o 6 6 1 14.07 15.22 0.35 o -6 7 1 1.83 1.67 0.23 o -5 7 1 18.50 16.55 2.00 o -4 7 1 24.53 25.63 0.68 o -3 7 1 66.08 67.95 1.26 o -2 7 1 72.16 61.83 0.70 o -1 7 1 59.45 61.18 0.62 o 0 7 1 0.19 0.25 0.12 o 1 7 1 385.46 366.69 2.96 o 2 7 1 85.36 79.21 0.78 o 3 7 1 28.83 29.46 0.67 o 4 7 1 21.59 21.85 0.44 o 5 7 1 32.02 31.15 0.56 o -5 8 1 0.65 0.17 0.21 o -4 8 1 47.13 49.66 0.79 o -3 8 1 5.23 5.70 0.53 o -2 8 1 21.95 27.17 0.32 o -1 8 1 129.57 115.80 1.16 o 0 8 1 8.09 9.26 0.23 o 1 8 1 98.71 99.88 0.81 o 2 8 1 89.44 87.28 0.96 o 3 8 1 30.58 30.46 0.43 o 4 8 1 34.81 38.49 0.46 o -3 9 1 0.29 0.52 0.18 o -2 9 1 0.00 0.36 0.14 o -1 9 1 47.61 51.34 0.54 o 0 9 1 12.02 12.13 0.22 o 1 9 1 22.52 21.19 0.54 o 2 9 1 29.51 31.78 0.60 o -5 0 2 234.46 223.08 7.37 o -4 0 2 627.57 726.37 28.17 o -3 0 2 1098.24 1214.87 18.63 o -2 0 2 1351.16 1302.71 34.71 o -1 0 2 428.91 338.58 9.20 o 0 0 2 60.95 84.45 2.55 o 1 0 2 1003.42 1095.07 29.36 o 2 0 2 10.77 7.16 0.24 o 3 0 2 2355.05 2511.17 22.02 o 4 0 2 96.68 117.86 2.36 o 5 0 2 217.61 211.44 3.73 o 6 0 2 676.52 664.78 11.17 o -6 1 2 359.04 367.75 11.83 o -5 1 2 7.02 4.70 0.21 o -4 1 2 1028.05 1117.13 10.06 o -3 1 2 2574.89 2827.85 28.22 o -2 1 2 111.97 108.03 1.30 o -1 1 2 525.07 488.21 9.32 o 0 1 2 6980.92 6704.20 125.97 o 1 1 2 53.47 63.39 1.10 o 2 1 2 1340.23 1353.28 10.29 o 3 1 2 160.31 158.72 1.39 o 4 1 2 190.96 187.82 1.66 o 5 1 2 32.75 41.19 0.54 o 6 1 2 46.17 42.66 0.83 o -7 2 2 0.04 0.23 0.32 o -6 2 2 220.27 232.17 3.21 o -5 2 2 64.43 53.35 0.77 o -4 2 2 479.23 489.83 3.85 o -3 2 2 492.90 565.42 4.28 o -2 2 2 548.43 550.55 7.95 o -1 2 2 51.25 57.85 0.98 o 0 2 2 4494.74 4261.96 205.01 o 1 2 2 4.63 9.14 0.46 o 2 2 2 257.35 275.75 2.12 o 3 2 2 31.63 38.32 0.53 o 4 2 2 17.17 12.44 0.29 o 5 2 2 81.71 78.16 0.86 o 6 2 2 377.41 375.17 4.55 o 7 2 2 59.34 64.80 1.60 o -8 3 2 0.23 0.49 0.18 o -7 3 2 18.92 21.25 1.22 o -6 3 2 218.98 220.36 2.08 o -5 3 2 179.91 170.55 1.51 o -4 3 2 448.69 436.68 3.67 o -3 3 2 4.96 6.30 0.17 o -2 3 2 266.08 265.16 2.20 o -1 3 2 236.73 237.33 6.02 o 0 3 2 220.51 224.45 4.79 o 1 3 2 753.27 700.05 4.77 o 2 3 2 953.69 1016.52 7.66 o 3 3 2 481.97 495.47 4.37 o 4 3 2 9.41 14.86 0.38 o 5 3 2 103.88 95.38 0.82 o 6 3 2 6.28 6.86 0.42 o 7 3 2 78.86 73.35 1.29 o -8 4 2 77.32 78.10 1.87 o -7 4 2 12.86 13.52 0.52 o -6 4 2 22.93 22.55 0.52 o -5 4 2 216.51 204.76 1.84 o -4 4 2 8.60 9.33 0.26 o -3 4 2 2.77 3.03 0.18 o -2 4 2 427.02 414.56 3.88 o -1 4 2 110.45 110.55 2.45 o 0 4 2 885.19 930.07 13.30 o 1 4 2 368.55 344.63 3.59 o 2 4 2 233.56 232.38 1.98 o 3 4 2 17.55 19.04 0.41 o 4 4 2 31.05 30.74 0.46 o 5 4 2 5.97 7.74 0.22 o 6 4 2 121.22 124.19 1.59 o 7 4 2 0.03 0.16 0.13 o -7 5 2 23.00 23.90 0.62 o -6 5 2 1.80 1.73 0.19 o -5 5 2 127.76 124.93 1.15 o -4 5 2 0.95 0.77 0.20 o -3 5 2 221.78 205.39 4.36 o -2 5 2 51.78 51.72 1.04 o -1 5 2 259.21 243.68 3.70 o 0 5 2 144.06 148.92 2.66 o 1 5 2 117.99 114.57 1.88 o 2 5 2 480.08 488.81 5.07 o 3 5 2 159.07 158.91 1.35 o 4 5 2 68.19 67.62 0.69 o 5 5 2 56.83 59.59 0.82 o 6 5 2 85.27 90.62 1.16 o -7 6 2 14.82 17.14 0.32 o -6 6 2 15.60 16.30 0.42 o -5 6 2 31.06 34.07 0.59 o -4 6 2 1.64 0.27 0.26 o -3 6 2 16.87 15.19 0.29 o -2 6 2 65.63 60.39 1.42 o -1 6 2 30.04 27.74 0.91 o 0 6 2 1.94 3.16 0.41 o 1 6 2 49.34 47.62 1.15 o 2 6 2 318.38 300.64 1.98 o 3 6 2 58.87 57.15 0.79 o 4 6 2 14.76 13.88 0.32 o 5 6 2 3.90 4.80 0.30 o 6 6 2 1.12 1.75 0.31 o -6 7 2 0.52 0.66 0.14 o -5 7 2 1.86 2.34 0.27 o -4 7 2 425.86 444.94 4.68 o -3 7 2 8.40 8.43 0.32 o -2 7 2 24.26 25.54 0.38 o -1 7 2 0.07 0.26 0.09 o 0 7 2 5.87 4.45 0.18 o 1 7 2 48.09 47.29 0.56 o 2 7 2 82.39 85.08 0.91 o 3 7 2 0.64 0.05 0.11 o 4 7 2 29.86 30.75 0.51 o 5 7 2 155.48 151.21 1.91 o -5 8 2 5.19 4.30 0.23 o -4 8 2 32.75 34.89 0.53 o -3 8 2 184.61 188.59 1.88 o -2 8 2 55.61 50.38 0.51 o -1 8 2 2.19 2.46 0.27 o 0 8 2 17.14 20.26 0.39 o 1 8 2 3.87 4.36 0.15 o 2 8 2 17.50 17.57 0.32 o 3 8 2 104.18 109.18 0.98 o 4 8 2 9.19 12.39 0.26 o -2 9 2 34.66 38.05 1.04 o -1 9 2 69.95 71.50 0.70 o 0 9 2 0.13 0.17 0.08 o 1 9 2 31.07 27.26 0.56 o 2 9 2 0.86 1.17 0.15 o -7 1 3 61.27 55.30 1.62 o -6 1 3 173.12 166.85 1.78 o -5 1 3 27.68 25.34 0.45 o -4 1 3 47.58 48.63 0.63 o -3 1 3 1205.51 1281.00 12.94 o -2 1 3 3.26 5.49 0.18 o -1 1 3 217.45 220.89 3.89 o 0 1 3 4975.82 5086.19 95.69 o 1 1 3 662.21 659.35 5.14 o 2 1 3 9.76 10.13 0.20 o 3 1 3 520.43 543.95 4.34 o 4 1 3 243.58 241.56 2.12 o 5 1 3 61.69 55.47 0.61 o 6 1 3 20.35 21.46 0.54 o 7 1 3 22.97 23.49 0.83 o -8 2 3 2.94 0.39 0.50 o -7 2 3 77.12 75.24 1.65 o -6 2 3 91.44 91.14 1.52 o -5 2 3 123.61 119.12 1.39 o -4 2 3 52.21 58.71 0.78 o -3 2 3 448.15 487.84 3.90 o -2 2 3 1268.36 1289.77 17.07 o -1 2 3 93.52 99.23 2.18 o 0 2 3 177.50 167.77 1.75 o 1 2 3 167.49 181.17 1.44 o 2 2 3 1.17 1.06 0.10 o 3 2 3 209.63 196.05 1.75 o 4 2 3 7.29 6.89 0.23 o 5 2 3 7.20 6.21 0.25 o 6 2 3 17.69 20.04 0.51 o 7 2 3 82.47 80.46 1.24 o -8 3 3 32.39 25.25 0.61 o -7 3 3 72.10 78.16 1.71 o -6 3 3 69.20 76.59 0.85 o -5 3 3 17.45 20.11 0.40 o -4 3 3 373.25 402.88 3.88 o -3 3 3 46.23 65.21 0.90 o -2 3 3 195.33 179.33 1.70 o -1 3 3 174.45 171.88 2.14 o 0 3 3 168.03 172.98 2.07 o 1 3 3 38.54 39.42 0.43 o 2 3 3 412.71 439.95 3.58 o 3 3 3 134.03 123.47 1.24 o 4 3 3 6.55 5.48 0.20 o 5 3 3 223.72 215.89 1.92 o 6 3 3 94.49 102.97 1.33 o 7 3 3 128.59 132.48 2.52 o -8 4 3 16.65 20.53 0.56 o -7 4 3 25.58 20.55 0.64 o -6 4 3 332.55 320.21 2.82 o -5 4 3 11.39 8.02 0.28 o -4 4 3 30.72 30.40 0.46 o -3 4 3 5.05 5.10 0.22 o -2 4 3 59.33 74.63 1.83 o -1 4 3 113.09 132.00 2.97 o 0 4 3 48.83 40.63 1.00 o 1 4 3 332.78 335.74 3.15 o 2 4 3 0.85 0.48 0.09 o 3 4 3 3.33 4.49 0.20 o 4 4 3 7.69 10.12 0.26 o 5 4 3 5.59 8.21 0.35 o 6 4 3 80.77 83.73 0.98 o -8 5 3 0.10 0.29 0.17 o -7 5 3 4.85 7.31 0.29 o -6 5 3 27.32 29.13 0.57 o -5 5 3 720.49 658.23 4.48 o -4 5 3 158.61 144.55 1.30 o -3 5 3 22.67 18.84 0.52 o -2 5 3 134.67 147.62 2.22 o -1 5 3 247.27 254.35 4.21 o 1 5 3 7.67 7.57 0.53 o 2 5 3 32.17 32.57 0.72 o 3 5 3 78.68 73.00 0.62 o 4 5 3 18.68 16.88 0.36 o 5 5 3 72.94 75.19 0.91 o 6 5 3 0.01 0.06 0.08 o -7 6 3 60.08 68.48 0.87 o -6 6 3 79.91 77.50 0.90 o -5 6 3 0.55 0.62 0.16 o -4 6 3 0.49 0.81 0.20 o -3 6 3 59.33 57.47 0.59 o -2 6 3 146.08 133.52 1.52 o -1 6 3 38.85 44.81 1.23 o 0 6 3 2.10 2.87 0.32 o 1 6 3 536.55 507.74 3.15 o 2 6 3 38.78 39.55 0.68 o 3 6 3 44.87 44.32 0.82 o 4 6 3 0.68 0.69 0.12 o 5 6 3 1.39 0.72 0.25 o -6 7 3 17.63 15.25 0.49 o -5 7 3 72.98 69.97 1.10 o -4 7 3 47.21 51.60 0.95 o -3 7 3 93.84 93.41 0.85 o -2 7 3 1.75 2.09 0.13 o -1 7 3 10.27 12.41 0.25 o 0 7 3 78.80 86.32 0.69 o 1 7 3 66.86 60.02 0.64 o 2 7 3 24.25 23.49 0.48 o 3 7 3 0.05 0.49 0.11 o 4 7 3 7.52 8.57 0.32 o -5 8 3 22.43 30.39 0.56 o -4 8 3 12.86 12.31 0.30 o -3 8 3 2.18 2.94 0.35 o -2 8 3 0.34 0.05 0.17 o -1 8 3 0.62 0.29 0.12 o 0 8 3 0.01 0.11 0.09 o 1 8 3 94.61 91.64 0.88 o 2 8 3 0.23 0.40 0.08 o 3 8 3 41.94 49.28 0.51 o -1 9 3 12.41 11.32 0.23 o 0 9 3 18.70 20.71 0.47 o 1 9 3 9.55 13.71 0.36 o -7 0 4 110.83 112.03 2.52 o -6 0 4 121.00 111.03 1.90 o -5 0 4 110.11 103.78 2.04 o -4 0 4 808.90 868.75 10.66 o -3 0 4 63.10 58.55 0.89 o -2 0 4 179.46 168.92 4.70 o -1 0 4 98.97 100.31 2.92 o 0 0 4 3.07 3.98 0.21 o 1 0 4 552.07 536.47 8.21 o 2 0 4 431.77 441.79 5.05 o 3 0 4 29.56 27.11 0.73 o 4 0 4 13.72 15.26 0.56 o 5 0 4 0.41 0.71 0.25 o 6 0 4 132.76 118.57 1.79 o 7 0 4 49.63 51.49 1.22 o -8 1 4 7.52 4.03 0.44 o -7 1 4 173.16 147.91 2.18 o -6 1 4 198.64 197.56 2.10 o -5 1 4 1.43 2.32 0.16 o -4 1 4 170.85 179.54 1.81 o -3 1 4 162.97 200.91 1.96 o -2 1 4 13.66 15.76 0.30 o -1 1 4 603.97 642.95 6.90 o 0 1 4 127.68 112.63 1.56 o 1 1 4 7.16 10.20 0.20 o 2 1 4 580.87 598.81 4.76 o 3 1 4 882.74 916.25 7.19 o 4 1 4 0.36 0.27 0.09 o 5 1 4 75.81 69.04 0.86 o 6 1 4 23.51 23.73 0.53 o 7 1 4 0.01 0.18 0.20 o -8 2 4 20.08 19.41 1.03 o -7 2 4 61.80 71.68 1.41 o -6 2 4 17.82 21.00 0.41 o -5 2 4 121.89 118.25 1.26 o -4 2 4 622.33 652.38 6.28 o -3 2 4 19.16 24.15 0.42 o -2 2 4 277.17 263.52 2.37 o -1 2 4 145.02 157.99 2.04 o 0 2 4 257.11 270.62 2.48 o 1 2 4 8.81 6.63 0.18 o 2 2 4 28.83 37.71 0.52 o 3 2 4 3.81 4.74 0.20 o 4 2 4 0.09 0.24 0.10 o 5 2 4 3.21 1.77 0.32 o 6 2 4 3.51 3.20 0.57 o -8 3 4 0.21 0.17 0.20 o -7 3 4 0.43 -0.14 0.14 o -6 3 4 241.11 236.96 1.99 o 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