#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102565.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_2102565_Fobs loop_ _publ_author_name 'Bawa, Shaleen' 'Cot\'e, Marie L.' 'Dubois, Patrick' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _publ_section_title ; 2-Hydroxyisophthalic acid: hydrogen-bonding patterns in the monohydrate and the tetraphenylphosphonium salt. An instance of dramatic acidity enhancement by symmetric, internally hydrogen-bonded anion stabilization ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 438 _journal_page_last 446 _journal_volume 60 _journal_year 2004 _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 101.154 _cell_angle_gamma 90.000 _cell_length_a 15.2867 _cell_length_b 8.0266 _cell_length_c 22.1439 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file na50132sup3.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\NA5013(2) in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.64 _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 2 0 0 20772.90 19882.68 190.08 o 3 0 0 1712.02 1812.35 73.81 o 4 0 0 4630.65 4699.21 132.48 o 5 0 0 1226.50 1272.85 50.56 o 6 0 0 7683.77 7678.34 215.55 o 7 0 0 2152.19 2452.32 90.91 o 8 0 0 2412.20 2449.49 91.17 o 9 0 0 1550.11 1500.91 70.51 o 10 0 0 2626.61 2499.58 101.68 o 11 0 0 0.37 28.58 20.76 o 12 0 0 724.76 743.01 39.66 o 13 0 0 211.73 187.41 26.16 o 14 0 0 224.83 172.31 28.31 o 15 0 0 3.10 -23.99 23.99 o 16 0 0 41.26 80.88 25.34 o 17 0 0 2.85 1.08 26.42 o 1 1 0 23913.23 24914.68 112.74 o 2 1 0 1315.95 1130.00 31.84 o 3 1 0 15390.80 15269.79 158.91 o 4 1 0 1217.74 1276.55 35.86 o 5 1 0 143.72 147.47 16.18 o 6 1 0 3069.23 3176.13 102.37 o 7 1 0 1875.91 1950.45 54.88 o 8 1 0 4.12 18.96 10.33 o 9 1 0 176.74 203.93 30.07 o 10 1 0 1365.61 1257.54 35.56 o 11 1 0 431.44 454.11 20.23 o 12 1 0 428.58 404.15 21.15 o 13 1 0 2.21 11.08 18.33 o 14 1 0 154.08 157.11 28.72 o 15 1 0 2.74 -16.94 16.94 o 16 1 0 0.42 12.30 17.63 o 17 1 0 16.15 12.92 23.32 o 0 2 0 6105.10 6229.58 149.65 o 1 2 0 913.94 922.16 28.10 o 2 2 0 198.81 178.03 11.06 o 3 2 0 11139.90 10863.60 223.01 o 4 2 0 5709.36 5720.83 174.87 o 5 2 0 2310.33 2550.17 126.71 o 6 2 0 194.92 180.42 13.75 o 7 2 0 23.74 36.67 11.86 o 8 2 0 13.41 -12.40 14.29 o 9 2 0 106.26 97.61 17.53 o 10 2 0 4.42 4.31 18.06 o 11 2 0 69.01 87.90 20.22 o 12 2 0 66.01 55.81 20.49 o 13 2 0 1.81 13.75 21.57 o 14 2 0 139.63 186.59 25.62 o 15 2 0 0.48 -20.76 24.80 o 16 2 0 0.02 33.16 23.46 o 17 2 0 0.04 -9.44 27.23 o 1 3 0 358.80 327.30 15.92 o 2 3 0 277.88 253.56 14.84 o 3 3 0 4048.48 4216.95 164.57 o 4 3 0 1124.64 1256.82 50.51 o 5 3 0 1878.44 1944.57 78.95 o 6 3 0 2349.30 2483.68 99.27 o 7 3 0 259.71 269.15 19.42 o 8 3 0 0.18 -2.97 15.10 o 9 3 0 27.19 20.76 15.91 o 10 3 0 109.30 148.84 20.22 o 11 3 0 0.72 -16.72 18.87 o 12 3 0 3.94 19.14 17.79 o 13 3 0 132.21 144.52 24.81 o 14 3 0 52.95 54.73 23.73 o 15 3 0 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25.61 20.49 o 4 6 0 45.76 34.24 22.65 o 5 6 0 84.43 73.61 21.84 o 6 6 0 67.41 61.20 22.38 o 7 6 0 202.89 186.60 24.00 o 8 6 0 2.04 5.39 19.14 o 9 6 0 2.43 14.02 22.11 o 10 6 0 77.68 69.29 26.15 o 11 6 0 13.42 1.35 24.26 o 12 6 0 8.91 18.87 25.07 o 13 6 0 12.46 27.50 24.26 o 1 7 0 508.77 497.60 23.36 o 2 7 0 169.51 169.07 26.16 o 3 7 0 406.06 420.73 32.09 o 4 7 0 15.09 18.60 22.65 o 5 7 0 44.13 11.05 23.73 o 6 7 0 62.95 94.64 23.46 o 7 7 0 43.45 26.96 23.73 o 8 7 0 73.14 28.31 28.04 o 9 7 0 109.88 114.32 25.34 o 10 7 0 118.94 104.08 30.74 o 11 7 0 16.32 -28.04 28.04 o 12 7 0 5.00 4.31 26.42 o 0 8 0 47.23 53.11 25.88 o 1 8 0 36.13 30.38 18.01 o 2 8 0 203.54 182.01 30.74 o 3 8 0 317.96 343.29 31.28 o 4 8 0 137.67 163.67 27.77 o 5 8 0 256.40 297.97 31.01 o 6 8 0 2.59 0.00 25.34 o 7 8 0 241.72 228.12 32.90 o 8 8 0 3.05 -7.28 25.34 o 9 8 0 221.21 207.09 34.24 o 1 9 0 24.68 -1.01 21.03 o 2 9 0 63.97 66.06 28.85 o 3 9 0 36.93 16.45 29.12 o 4 9 0 7.32 68.21 25.88 o 5 9 0 1.31 -29.66 29.66 o -17 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25.09 13.21 26.42 o -16 2 1 71.56 29.93 27.23 o -15 2 1 46.77 26.15 23.46 o -14 2 1 195.47 206.82 26.43 o -13 2 1 367.89 387.01 29.94 o -12 2 1 27.63 24.00 20.22 o -11 2 1 413.76 416.98 26.70 o -10 2 1 348.51 341.99 24.00 o -9 2 1 113.88 92.49 18.34 o -8 2 1 84.16 95.45 15.10 o -7 2 1 1185.89 1298.78 55.36 o -6 2 1 1940.04 1942.20 76.81 o -5 2 1 3733.72 4044.10 158.81 o -4 2 1 48.32 30.20 10.52 o -3 2 1 472.60 542.51 23.48 o -2 2 1 1045.89 961.95 39.74 o -1 2 1 99.94 100.28 7.98 o 0 2 1 17831.04 17754.86 180.03 o 1 2 1 1209.42 1250.18 33.89 o 2 2 1 6260.82 6092.65 157.55 o 3 2 1 2260.92 2255.67 102.99 o 4 2 1 2666.21 2647.52 121.44 o 5 2 1 2402.80 2479.14 90.17 o 6 2 1 784.38 833.03 35.63 o 7 2 1 2399.34 2444.49 93.60 o 8 2 1 5.48 -5.93 14.29 o 9 2 1 19.26 2.97 16.18 o 10 2 1 304.35 293.96 23.19 o 11 2 1 690.08 656.40 32.37 o 12 2 1 195.94 188.76 24.27 o 13 2 1 29.97 62.82 21.03 o 14 2 1 430.47 502.45 33.17 o 15 2 1 2.97 -19.41 23.19 o 16 2 1 36.29 27.23 27.23 o 17 2 1 28.21 61.74 25.61 o -17 3 1 8.66 13.21 26.96 o -16 3 1 2.59 -16.18 24.26 o -15 3 1 0.57 -16.98 21.57 o -14 3 1 31.49 9.98 23.19 o -13 3 1 23.30 -13.48 22.92 o -12 3 1 297.62 305.27 26.43 o -11 3 1 3.99 13.48 18.60 o -10 3 1 18.09 28.58 17.52 o -9 3 1 51.54 64.71 16.72 o -8 3 1 5.54 2.43 15.37 o -7 3 1 0.97 12.94 12.94 o -6 3 1 1824.34 1837.24 73.25 o -5 3 1 31.35 19.68 13.48 o -4 3 1 1043.79 1094.34 48.34 o -3 3 1 30.22 36.67 10.52 o -2 3 1 941.57 882.12 38.35 o -1 3 1 132.71 160.98 10.39 o 0 3 1 1357.34 1352.05 62.04 o 1 3 1 7.96 8.29 8.17 o 2 3 1 1037.76 1075.40 46.19 o 3 3 1 37.47 26.15 11.59 o 4 3 1 4850.11 4789.86 188.32 o 5 3 1 57.00 60.40 12.67 o 6 3 1 714.12 787.75 45.34 o 7 3 1 19.07 32.35 13.75 o 8 3 1 288.86 274.28 20.23 o 9 3 1 67.51 77.65 17.26 o 10 3 1 27.21 23.19 16.99 o 11 3 1 38.88 41.79 18.60 o 12 3 1 23.32 20.76 21.03 o 13 3 1 252.79 259.41 27.77 o 14 3 1 3.16 2.16 22.92 o 15 3 1 49.08 77.65 24.00 o 16 3 1 21.27 21.84 27.50 o -16 4 1 0.36 -0.27 24.53 o -15 4 1 0.44 1.35 23.46 o 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25.61 o 8 7 1 146.74 157.47 25.88 o 9 7 1 100.92 69.56 29.39 o 10 7 1 36.28 33.97 26.42 o 11 7 1 11.88 3.50 25.88 o -9 8 1 5.24 -7.82 27.77 o -8 8 1 13.44 -9.17 26.96 o -7 8 1 2.34 4.31 26.96 o -6 8 1 10.97 -15.91 25.07 o -5 8 1 2.65 32.35 24.80 o -4 8 1 0.14 15.64 23.72 o -3 8 1 5.41 59.04 24.80 o -2 8 1 7.46 32.89 24.80 o -1 8 1 6.77 0.04 16.95 o 0 8 1 0.16 -27.23 27.23 o 1 8 1 25.48 35.86 18.30 o 2 8 1 9.86 51.49 24.26 o 3 8 1 94.96 92.75 29.12 o 4 8 1 9.83 22.92 25.34 o 5 8 1 196.92 201.15 31.01 o 6 8 1 3.05 -21.57 25.07 o 7 8 1 55.63 42.60 28.58 o 8 8 1 4.08 46.91 27.23 o 9 8 1 52.07 78.19 29.12 o -6 9 1 72.59 38.29 33.16 o -5 9 1 65.23 95.71 30.20 o -4 9 1 2.42 -18.06 29.12 o -3 9 1 52.71 16.18 29.39 o -2 9 1 4.59 -29.93 29.93 o -1 9 1 15.70 41.98 19.50 o 0 9 1 18.71 12.09 24.13 o 1 9 1 1.38 32.16 28.04 o 2 9 1 9.41 -7.55 29.66 o 3 9 1 3.90 23.72 25.88 o 4 9 1 50.01 70.37 29.93 o 5 9 1 8.31 -10.24 29.66 o -18 0 2 0.17 -28.85 28.85 o -17 0 2 25.84 60.93 23.99 o -16 0 2 125.83 104.35 26.96 o -15 0 2 161.29 194.95 27.77 o -14 0 2 38.88 78.19 21.57 o -13 0 2 463.11 402.96 30.21 o -12 0 2 37.31 47.99 22.11 o -11 0 2 2974.31 2635.22 109.54 o -10 0 2 71.97 65.52 18.33 o -9 0 2 499.98 553.32 24.82 o -8 0 2 5096.70 5354.74 208.88 o -7 0 2 6179.99 6010.19 204.83 o -6 0 2 598.63 588.96 29.96 o -5 0 2 2445.49 2513.12 116.59 o -4 0 2 13083.34 12366.04 213.87 o -3 0 2 2.12 7.01 7.28 o -2 0 2 2975.21 2775.86 73.91 o -1 0 2 2308.33 1905.21 230.44 o 1 0 2 110.24 121.35 3.82 o 2 0 2 1924.55 1613.05 62.52 o 3 0 2 2992.17 3095.12 104.25 o 4 0 2 3893.55 4084.62 130.15 o 5 0 2 4788.61 4665.53 159.85 o 6 0 2 2919.29 2909.03 139.57 o 7 0 2 134.67 129.44 15.37 o 8 0 2 6561.70 6905.80 244.02 o 9 0 2 302.73 333.62 22.12 o 10 0 2 472.32 477.72 27.78 o 11 0 2 133.75 129.70 22.65 o 12 0 2 1120.08 1150.01 58.84 o 13 0 2 116.35 139.67 23.73 o 14 0 2 70.41 86.55 24.00 o 15 0 2 155.91 233.50 28.85 o 16 0 2 59.71 46.91 27.23 o 17 0 2 0.33 -16.18 27.77 o -17 1 2 22.80 -2.62 19.06 o -16 1 2 109.44 122.15 43.81 o -15 1 2 16.26 -4.70 17.57 o -14 1 2 122.03 119.72 22.78 o -13 1 2 527.62 582.99 23.45 o -12 1 2 45.30 43.86 22.24 o -11 1 2 114.37 127.65 14.94 o -10 1 2 341.70 354.04 16.75 o -9 1 2 602.31 633.13 28.20 o -8 1 2 724.99 776.68 20.90 o -7 1 2 620.77 610.22 28.20 o -6 1 2 18.83 6.53 8.95 o -5 1 2 885.88 813.89 27.22 o -4 1 2 4195.55 4039.22 92.50 o -3 1 2 2636.81 2673.63 189.49 o -2 1 2 183.73 151.63 6.37 o -1 1 2 356.43 327.46 6.66 o 0 1 2 49.19 69.21 3.02 o 1 1 2 3292.95 3340.23 44.70 o 2 1 2 2210.81 2022.27 56.29 o 3 1 2 121.28 129.28 10.38 o 4 1 2 25.08 -12.71 35.59 o 5 1 2 249.27 241.51 13.22 o 6 1 2 197.67 246.70 11.48 o 7 1 2 1438.67 1416.51 41.39 o 8 1 2 1.13 12.82 14.56 o 9 1 2 105.24 115.26 13.42 o 10 1 2 146.27 143.46 15.50 o 11 1 2 550.97 502.69 20.69 o 12 1 2 11.48 35.00 26.15 o 13 1 2 7.67 32.49 27.50 o 14 1 2 94.31 97.38 19.14 o 15 1 2 6.79 18.28 17.23 o 16 1 2 11.80 14.99 30.33 o 17 1 2 19.32 16.83 35.32 o -17 2 2 14.47 21.84 25.07 o -16 2 2 0.63 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