#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209255.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_2209255_Fobs loop_ _publ_author_name 'Lalancette, Roger A.' 'Kikolski, Elizabeth M.' 'Thompson, Hugh W.' _publ_section_title ; 1-Oxoindan-6-carboxylic acid: catemeric hydrogen bonding in an aromatic \d-keto acid ; _journal_coeditor_code LH2075 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2435 _journal_page_last o2437 _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 105.068 _cell_angle_gamma 90.000 _cell_length_a 6.6457 _cell_length_b 17.4657 _cell_length_c 7.0105 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8520 _[local]_cod_data_source_file lh2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 020806ek in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.88 _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 21.19 29.99 0.49 o 2 0 0 680.83 657.45 7.14 o 3 0 0 955.82 1039.22 12.59 o 4 0 0 180.83 238.07 4.38 o 5 0 0 70.50 66.63 0.83 o 6 0 0 146.62 122.05 1.36 o 1 1 0 4194.19 4074.78 32.86 o 2 1 0 588.94 543.06 4.26 o 3 1 0 483.80 593.38 6.68 o 4 1 0 223.45 262.82 3.35 o 5 1 0 61.86 69.41 0.63 o 6 1 0 31.89 26.29 0.59 o 7 1 0 38.80 34.09 1.05 o 0 2 0 477.94 440.35 8.06 o 1 2 0 2483.05 2466.14 23.98 o 2 2 0 407.33 408.17 2.71 o 3 2 0 259.83 342.68 3.36 o 4 2 0 107.78 121.18 1.58 o 5 2 0 0.00 0.11 0.08 o 6 2 0 0.02 0.28 0.09 o 7 2 0 307.21 294.71 4.19 o 1 3 0 79.27 63.22 0.67 o 2 3 0 879.76 956.74 6.68 o 3 3 0 89.07 104.11 1.28 o 4 3 0 112.53 104.47 0.92 o 5 3 0 303.90 283.50 2.20 o 6 3 0 17.47 14.21 0.31 o 7 3 0 1.92 1.46 0.45 o 0 4 0 1877.48 1867.16 30.26 o 1 4 0 24.31 39.22 1.20 o 2 4 0 1733.37 1783.82 13.64 o 3 4 0 407.36 425.59 5.33 o 4 4 0 0.54 0.67 0.15 o 5 4 0 48.43 46.62 1.17 o 6 4 0 157.67 144.30 1.16 o 7 4 0 23.26 24.79 0.67 o 1 5 0 0.68 1.79 0.15 o 2 5 0 498.18 507.56 7.04 o 3 5 0 17.52 16.34 0.43 o 4 5 0 10.06 11.90 0.28 o 5 5 0 0.47 1.40 0.21 o 6 5 0 22.61 24.47 0.54 o 7 5 0 2.50 2.62 0.44 o 1 6 0 300.30 312.92 3.08 o 2 6 0 732.87 790.93 21.73 o 3 6 0 555.21 596.27 7.09 o 4 6 0 494.41 472.98 3.46 o 5 6 0 433.30 423.40 3.26 o 6 6 0 11.26 10.86 0.31 o 7 6 0 22.25 26.38 0.51 o 1 7 0 25.50 28.88 0.67 o 2 7 0 140.69 152.41 2.13 o 3 7 0 20.71 26.13 0.75 o 4 7 0 4.94 4.80 0.28 o 5 7 0 0.82 0.32 0.12 o 6 7 0 11.91 12.98 0.32 o 7 7 0 1.68 1.87 0.13 o 2 8 0 85.94 96.61 2.31 o 3 8 0 26.72 28.70 0.55 o 4 8 0 1276.33 1208.64 9.29 o 5 8 0 731.89 701.90 5.14 o 6 8 0 118.99 115.45 1.01 o 2 9 0 119.82 113.20 2.64 o 3 9 0 143.91 141.58 1.40 o 4 9 0 241.02 224.01 2.41 o 5 9 0 220.28 214.22 1.45 o 6 9 0 11.01 11.20 0.38 o 2 10 0 100.56 95.69 1.33 o 3 10 0 63.37 54.50 0.97 o 4 10 0 2.73 2.48 0.31 o 5 10 0 26.29 26.66 0.40 o 6 10 0 0.60 0.67 0.11 o 2 11 0 145.10 133.05 2.12 o 3 11 0 4.71 7.11 1.03 o 4 11 0 16.79 15.26 0.26 o 5 11 0 3.80 7.33 0.24 o 6 11 0 0.08 0.23 0.07 o 1 12 0 3.83 3.22 0.41 o 2 12 0 427.15 373.10 4.93 o 3 12 0 2.81 1.11 0.14 o 4 12 0 108.77 97.35 0.74 o 5 12 0 33.93 30.19 0.46 o 6 12 0 6.11 3.16 0.21 o 1 13 0 33.54 37.14 1.24 o 2 13 0 202.26 192.96 2.44 o 3 13 0 66.09 57.40 0.60 o 4 13 0 65.11 50.93 0.55 o 5 13 0 15.15 10.49 0.26 o 2 14 0 0.41 1.10 0.15 o 3 14 0 689.04 565.82 4.95 o 4 14 0 5.97 4.16 0.33 o 5 14 0 7.33 8.24 0.19 o 1 15 0 636.27 600.30 3.33 o 2 15 0 92.81 77.22 0.67 o 3 15 0 52.52 47.49 0.49 o 4 15 0 28.17 21.11 0.30 o 5 15 0 0.52 1.34 0.11 o 1 16 0 557.72 566.44 3.12 o 2 16 0 42.87 46.53 0.69 o 3 16 0 58.12 49.02 0.57 o 4 16 0 11.89 18.37 0.37 o 1 17 0 2.50 2.37 0.19 o 2 17 0 5.93 7.99 0.28 o 3 17 0 58.71 60.11 0.70 o 4 17 0 46.66 44.13 0.62 o 0 18 0 27.99 33.38 0.57 o 1 18 0 49.87 51.94 0.63 o 2 18 0 9.91 11.37 0.27 o 3 18 0 4.17 3.83 0.21 o 1 19 0 0.12 0.24 0.10 o 2 19 0 5.69 8.54 0.21 o 0 20 0 20.64 28.94 0.83 o 1 20 0 131.10 139.53 1.56 o -7 1 1 1.56 0.64 0.10 o -6 1 1 102.90 95.51 0.75 o -5 1 1 232.82 197.29 1.43 o -4 1 1 587.89 614.18 10.80 o -3 1 1 21.39 19.20 0.44 o -2 1 1 259.25 217.98 1.85 o -1 1 1 1.91 2.20 0.11 o 0 1 1 193.55 194.39 3.46 o 1 1 1 1515.41 1385.68 15.46 o 2 1 1 105.59 100.98 0.93 o 3 1 1 890.17 913.27 10.52 o 4 1 1 91.16 101.45 0.80 o 5 1 1 61.70 55.20 0.70 o 6 1 1 95.31 86.82 0.98 o 7 1 1 12.15 11.14 0.28 o -7 2 1 49.72 45.24 0.77 o -6 2 1 998.43 945.24 4.53 o -5 2 1 110.89 104.22 0.91 o -4 2 1 494.69 511.86 6.98 o -3 2 1 530.57 566.79 5.15 o -2 2 1 54.95 59.61 0.72 o -1 2 1 37.92 31.98 0.35 o 0 2 1 4.93 3.93 0.22 o 1 2 1 58.05 52.24 0.59 o 2 2 1 66.48 72.50 0.73 o 3 2 1 573.43 617.53 7.88 o 4 2 1 2.48 2.81 0.16 o 5 2 1 827.18 773.13 5.15 o 6 2 1 193.70 175.63 1.57 o 7 2 1 46.94 52.25 0.63 o -7 3 1 14.72 13.31 0.43 o -6 3 1 7.19 8.46 0.24 o -5 3 1 34.59 33.08 0.46 o -4 3 1 325.63 320.04 3.10 o -3 3 1 378.79 392.53 3.46 o -2 3 1 167.46 130.81 1.72 o -1 3 1 201.89 184.79 2.95 o 0 3 1 136.55 121.40 1.45 o 1 3 1 678.60 603.15 5.21 o 2 3 1 8.56 5.87 0.20 o 3 3 1 572.60 578.32 5.43 o 4 3 1 106.45 101.60 0.92 o 5 3 1 10.91 9.28 0.41 o 6 3 1 75.15 70.01 0.92 o 7 3 1 14.99 13.61 0.30 o -7 4 1 47.94 47.06 0.99 o -6 4 1 228.22 221.34 1.54 o -5 4 1 9.68 8.05 0.23 o -4 4 1 48.10 49.77 0.86 o -3 4 1 266.36 281.45 2.25 o -2 4 1 54.60 52.69 0.72 o -1 4 1 817.58 793.07 8.82 o 0 4 1 600.61 597.22 6.45 o 1 4 1 847.84 838.61 6.72 o 2 4 1 37.43 36.32 0.63 o 3 4 1 28.33 32.46 0.81 o 4 4 1 129.05 125.72 1.08 o 5 4 1 251.96 238.32 2.20 o 6 4 1 35.53 35.83 0.48 o 7 4 1 38.75 37.93 0.50 o -7 5 1 35.51 43.30 0.83 o -6 5 1 15.43 16.53 0.38 o -5 5 1 585.70 554.00 3.77 o -4 5 1 130.98 127.16 1.55 o -3 5 1 93.05 92.68 1.00 o -2 5 1 700.10 701.95 14.40 o -1 5 1 945.96 911.55 10.17 o 0 5 1 331.51 328.21 3.72 o 1 5 1 208.19 193.72 2.03 o 2 5 1 138.11 143.86 2.03 o 3 5 1 8.31 10.08 0.47 o 4 5 1 46.09 41.54 0.83 o 5 5 1 40.34 39.68 0.56 o 6 5 1 74.65 68.28 0.71 o 7 5 1 0.36 0.46 0.19 o -7 6 1 4.58 6.24 0.38 o -6 6 1 333.45 309.93 2.22 o -5 6 1 536.28 511.81 4.01 o -4 6 1 16.87 17.24 0.41 o -3 6 1 49.11 56.28 4.46 o -2 6 1 3588.68 3780.16 44.60 o -1 6 1 1026.45 969.48 13.92 o 0 6 1 2248.00 2186.32 30.65 o 1 6 1 4734.75 4951.81 56.42 o 2 6 1 0.06 1.24 0.73 o 3 6 1 343.83 325.19 4.39 o 4 6 1 749.17 711.16 6.80 o 5 6 1 712.26 676.13 3.51 o 6 6 1 0.04 0.61 0.16 o -7 7 1 155.18 181.61 2.84 o -6 7 1 136.35 128.13 1.14 o -5 7 1 1019.84 995.24 8.49 o -4 7 1 499.85 469.60 3.05 o -3 7 1 50.00 61.71 0.93 o -2 7 1 2.22 3.06 0.21 o -1 7 1 2676.20 2751.03 39.00 o 0 7 1 2.85 1.05 0.25 o 1 7 1 438.80 504.76 5.77 o 2 7 1 1451.28 1612.32 25.45 o 3 7 1 1.18 1.91 0.43 o 4 7 1 144.24 135.19 1.52 o 5 7 1 1420.51 1374.47 10.28 o 6 7 1 148.18 167.50 1.24 o -7 8 1 27.57 32.20 0.49 o -6 8 1 69.12 70.67 0.76 o -5 8 1 853.44 838.40 11.13 o -4 8 1 47.29 47.37 0.79 o -3 8 1 373.46 383.19 5.28 o -2 8 1 2036.58 2252.02 48.21 o -1 8 1 0.51 1.60 0.16 o 0 8 1 11.68 19.54 0.49 o 1 8 1 2008.75 2045.10 28.97 o 2 8 1 109.20 118.50 2.48 o 3 8 1 0.00 0.43 0.29 o 4 8 1 1137.81 1102.45 7.06 o 5 8 1 132.99 139.19 1.15 o 6 8 1 0.83 0.93 0.10 o -6 9 1 59.81 61.68 0.82 o -5 9 1 75.32 84.14 0.75 o -4 9 1 89.72 87.08 0.82 o -3 9 1 17.98 17.04 0.36 o -2 9 1 710.78 749.29 8.61 o -1 9 1 110.30 85.48 1.79 o 1 9 1 67.05 64.80 1.57 o 2 9 1 243.48 267.33 4.71 o 3 9 1 0.17 0.13 0.16 o 4 9 1 1.72 1.11 0.13 o 5 9 1 5.81 4.71 0.21 o 6 9 1 59.14 67.69 0.57 o -6 10 1 35.36 43.47 0.54 o -5 10 1 3.26 3.12 0.32 o -4 10 1 6.60 6.64 0.21 o -3 10 1 9.12 13.46 0.31 o -2 10 1 636.30 606.24 7.40 o -1 10 1 611.80 591.50 8.41 o 3 10 1 65.17 62.81 1.32 o 4 10 1 95.92 99.13 0.85 o 5 10 1 49.64 59.37 0.58 o 6 10 1 3.23 2.08 0.25 o -6 11 1 4.52 4.56 0.21 o -5 11 1 1.36 1.69 0.20 o -4 11 1 287.16 272.87 1.78 o -3 11 1 32.67 31.10 0.50 o -2 11 1 82.08 80.25 0.91 o -1 11 1 83.38 86.95 1.93 o 3 11 1 509.81 477.19 5.95 o 4 11 1 0.54 0.70 0.17 o 5 11 1 0.44 0.49 0.08 o 6 11 1 2.77 2.84 0.15 o -6 12 1 130.65 150.97 1.11 o -5 12 1 64.39 59.50 0.65 o -4 12 1 179.81 163.52 2.02 o -3 12 1 251.52 252.53 1.89 o -2 12 1 15.20 14.48 0.59 o -1 12 1 203.82 194.12 4.64 o 0 12 1 28.04 24.84 0.74 o 3 12 1 1.23 1.42 0.16 o 4 12 1 30.17 27.17 0.44 o 5 12 1 130.17 142.35 1.04 o -5 13 1 4.14 8.54 0.29 o -4 13 1 80.86 84.67 0.82 o -3 13 1 76.46 72.60 0.63 o -2 13 1 1.43 1.27 0.23 o -1 13 1 122.60 103.23 1.79 o 0 13 1 5.78 5.09 0.47 o 2 13 1 17.36 15.60 0.69 o 3 13 1 41.83 44.75 0.45 o 4 13 1 76.63 65.80 0.65 o 5 13 1 0.16 0.09 0.08 o -5 14 1 97.57 95.92 1.08 o -4 14 1 83.15 89.43 0.95 o -3 14 1 6.87 4.86 0.18 o -2 14 1 67.72 67.77 0.61 o -1 14 1 81.44 79.76 1.57 o 1 14 1 257.39 252.24 2.77 o 2 14 1 0.08 0.42 0.08 o 3 14 1 37.12 37.69 0.48 o 4 14 1 112.86 117.98 1.08 o 5 14 1 49.65 51.53 0.59 o -5 15 1 41.20 53.63 0.67 o -4 15 1 46.36 45.90 0.61 o -3 15 1 5.84 8.03 0.30 o -2 15 1 5.16 7.37 0.43 o -1 15 1 210.24 208.49 1.80 o 0 15 1 312.09 300.46 3.05 o 1 15 1 107.66 102.26 0.88 o 2 15 1 3.76 6.85 0.17 o 3 15 1 57.70 52.26 0.56 o 4 15 1 27.18 26.42 0.42 o -4 16 1 1.94 1.24 0.14 o -3 16 1 24.63 17.97 0.40 o -2 16 1 0.98 1.63 0.15 o -1 16 1 143.63 141.62 1.11 o 0 16 1 406.98 408.04 2.60 o 1 16 1 1.47 0.81 0.15 o 2 16 1 0.08 0.05 0.12 o 3 16 1 16.31 12.32 0.24 o 4 16 1 99.07 115.45 0.88 o -4 17 1 11.51 10.09 0.36 o -3 17 1 32.85 30.64 0.94 o -2 17 1 3.13 3.35 0.21 o -1 17 1 0.44 0.34 0.21 o 1 17 1 38.01 38.19 0.41 o 2 17 1 21.72 20.17 0.33 o 3 17 1 0.17 0.07 0.06 o -3 18 1 18.44 15.94 0.39 o -2 18 1 133.61 139.95 1.54 o -1 18 1 21.98 22.49 0.41 o 0 18 1 32.78 28.96 0.46 o 1 18 1 7.47 9.12 0.44 o 2 18 1 9.78 7.77 0.34 o 3 18 1 31.65 37.55 0.99 o -2 19 1 32.29 41.41 0.61 o -1 19 1 34.32 41.65 0.50 o 0 19 1 18.05 24.26 0.38 o 1 19 1 2.81 4.08 0.29 o 2 19 1 42.63 55.39 0.81 o -1 20 1 49.95 58.02 0.68 o 0 20 1 200.53 243.75 3.33 o 1 20 1 47.08 66.48 0.88 o -7 0 2 152.37 147.50 1.71 o -6 0 2 8.56 11.40 0.37 o -5 0 2 9.44 12.43 0.54 o -4 0 2 285.62 334.92 5.03 o -3 0 2 378.95 403.09 6.37 o -1 0 2 34924.04 35102.79 526.36 o 0 0 2 5592.97 5685.94 64.16 o 1 0 2 500.63 460.66 10.42 o 2 0 2 632.13 670.77 8.17 o 3 0 2 509.57 548.40 5.12 o 4 0 2 266.98 267.21 4.68 o 5 0 2 33.16 41.14 0.81 o 6 0 2 0.06 0.22 0.17 o -7 1 2 92.30 82.81 0.75 o -6 1 2 1.14 0.67 0.14 o -5 1 2 21.32 22.54 0.59 o -4 1 2 595.87 686.69 5.96 o -3 1 2 612.20 648.21 9.72 o -2 1 2 54.23 52.25 1.24 o -1 1 2 3257.59 3456.16 34.73 o 0 1 2 15921.81 15271.73 286.28 o 1 1 2 15.85 12.76 0.28 o 2 1 2 130.77 129.11 1.47 o 3 1 2 646.63 757.15 5.16 o 4 1 2 54.00 53.73 1.16 o 5 1 2 11.09 10.98 0.24 o 6 1 2 186.62 178.05 1.63 o -7 2 2 23.72 24.86 0.38 o -6 2 2 0.25 0.58 0.10 o -5 2 2 26.04 29.60 0.51 o -4 2 2 0.29 1.59 0.20 o -3 2 2 117.73 104.32 1.43 o -2 2 2 24.76 26.55 0.85 o -1 2 2 81.71 98.23 1.30 o 0 2 2 1422.13 1419.88 40.90 o 1 2 2 7.68 5.58 0.19 o 2 2 2 327.92 385.24 3.10 o 3 2 2 15.14 18.01 0.41 o 4 2 2 21.92 19.98 0.85 o 5 2 2 33.92 28.85 0.36 o 6 2 2 180.18 175.51 1.60 o -7 3 2 126.14 123.59 0.98 o -6 3 2 17.26 17.69 0.33 o -5 3 2 30.48 34.02 0.61 o -4 3 2 3.12 4.03 0.26 o -3 3 2 552.27 588.89 7.58 o -2 3 2 194.14 195.51 1.84 o -1 3 2 559.42 569.55 6.22 o 0 3 2 817.95 799.21 8.65 o 1 3 2 38.41 39.36 0.66 o 2 3 2 8.57 12.94 0.42 o 3 3 2 5.92 4.84 0.24 o 4 3 2 403.96 400.53 4.56 o 5 3 2 60.66 64.37 0.60 o 6 3 2 0.27 0.51 0.10 o -7 4 2 67.62 65.75 0.64 o -6 4 2 163.59 154.28 1.10 o -5 4 2 28.96 23.25 1.18 o -4 4 2 24.45 22.30 0.56 o -3 4 2 676.00 648.67 6.88 o -2 4 2 227.07 239.77 2.72 o -1 4 2 552.45 584.81 5.87 o 0 4 2 59.08 65.73 1.03 o 1 4 2 578.40 584.17 5.48 o 2 4 2 749.32 757.14 10.06 o 3 4 2 125.47 121.32 1.55 o 4 4 2 5.94 8.50 0.66 o 5 4 2 191.47 176.95 1.37 o 6 4 2 15.61 15.55 0.32 o -7 5 2 6.59 7.71 0.27 o -6 5 2 46.52 42.91 0.53 o -5 5 2 144.05 137.74 1.47 o -4 5 2 192.62 193.02 2.08 o -3 5 2 240.53 234.25 2.71 o -2 5 2 33.84 36.40 0.87 o -1 5 2 552.69 539.86 4.79 o 0 5 2 1.80 1.07 0.18 o 1 5 2 125.36 126.12 2.48 o 2 5 2 7.56 7.44 0.38 o 3 5 2 26.60 48.36 3.31 o 4 5 2 40.49 45.02 1.13 o 5 5 2 126.72 132.72 0.93 o 6 5 2 27.32 25.76 0.40 o -7 6 2 0.09 0.65 0.16 o -6 6 2 204.12 218.56 1.53 o -5 6 2 502.42 489.06 4.05 o -4 6 2 13.90 12.73 0.58 o -3 6 2 437.09 447.82 4.70 o -2 6 2 8.08 12.02 1.09 o -1 6 2 6.07 8.54 0.28 o 0 6 2 50.24 52.61 0.87 o 1 6 2 224.31 234.06 4.08 o 2 6 2 1504.02 1519.45 14.93 o 3 6 2 21.69 23.33 0.73 o 4 6 2 192.80 192.61 3.77 o 5 6 2 21.96 23.09 0.33 o 6 6 2 0.01 0.14 0.10 o -7 7 2 0.80 1.85 0.38 o -6 7 2 28.77 27.30 0.41 o -5 7 2 17.14 16.25 0.44 o -4 7 2 0.91 1.33 0.16 o -3 7 2 57.57 55.99 1.04 o -2 7 2 10.65 11.25 0.67 o -1 7 2 17.10 15.45 0.40 o 0 7 2 127.14 133.04 1.73 o 1 7 2 134.78 128.93 2.61 o 2 7 2 3.15 4.21 0.47 o 3 7 2 6.57 8.91 1.03 o 4 7 2 3.06 5.18 0.26 o 5 7 2 8.24 9.32 0.21 o 6 7 2 1.66 2.07 0.18 o -7 8 2 30.45 32.37 0.66 o -6 8 2 269.61 261.33 1.92 o -5 8 2 1335.08 1335.85 11.01 o -4 8 2 101.40 92.55 1.14 o -3 8 2 0.01 0.33 0.11 o -2 8 2 36.99 48.14 0.95 o -1 8 2 692.56 721.32 6.43 o 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