#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:57:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180871 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/03/2100304.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_2100304_Fobs loop_ _publ_author_name 'Cowan, John. A.' 'Howard, Judith A. K.' 'McIntyre, Garry, J.' 'Lo, Samuel M.-F' 'Williams, Ian D.' _publ_section_title ; Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid ; _journal_coeditor_code BS5020 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 724 _journal_page_last 730 _journal_volume 61 _journal_year 2005 _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 108.397 _cell_angle_gamma 90.000 _cell_length_a 9.7217 _cell_length_b 11.1545 _cell_length_c 6.5112 _exptl_crystal_F_000 268.29 _reflns_d_resolution_high 0.7292 _cod_data_source_file bs5020dad150sup5.hkl _cod_data_source_block dad150 #BEGIN Tags that were not found in dictionaries: _shelx_title ' PDA P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.40 _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 0 284.11 376.10 22.01 o 3 0 0 523.43 488.54 26.27 o 4 0 0 12600.95 12910.45 120.45 o 5 0 0 205.92 267.69 21.64 o 6 0 0 2582.74 2674.08 59.61 o 7 0 0 2017.78 1897.25 53.98 o 8 0 0 5855.82 6058.16 98.99 o 9 0 0 43.66 49.47 23.54 o 10 0 0 6910.37 7082.07 137.85 o 11 0 0 86.01 96.31 51.86 o 12 0 0 21.69 58.58 37.82 o 1 1 0 119.95 302.37 41.01 o 2 1 0 70.80 129.61 14.26 o 3 1 0 5.02 15.55 19.09 o 4 1 0 241.18 241.76 20.56 o 5 1 0 301.39 300.63 21.65 o 6 1 0 4015.54 3973.25 71.43 o 7 1 0 13.39 4.38 24.99 o 8 1 0 45.77 50.92 28.86 o 9 1 0 1071.36 1210.97 59.96 o 10 1 0 1.91 67.55 42.67 o 11 1 0 2718.71 2963.35 105.82 o 12 1 0 556.82 646.15 61.50 o 0 2 0 39.51 89.39 13.89 o 1 2 0 4316.05 4831.38 31.36 o 2 2 0 250.59 258.89 18.73 o 3 2 0 218.63 222.52 19.08 o 4 2 0 0.12 38.08 20.07 o 5 2 0 1815.41 1836.29 48.43 o 6 2 0 21.29 20.65 23.18 o 7 2 0 305.00 286.06 23.99 o 8 2 0 895.05 866.95 41.72 o 9 2 0 118.52 172.56 39.14 o 10 2 0 447.86 459.42 45.03 o 11 2 0 673.89 801.75 59.38 o 12 2 0 1371.89 1495.79 88.10 o 1 3 0 188.63 223.63 18.18 o 2 3 0 6.51 -1.45 11.28 o 3 3 0 1069.83 1135.52 38.94 o 4 3 0 5.29 44.80 19.67 o 5 3 0 885.24 1047.19 39.21 o 6 3 0 2044.10 2038.86 54.56 o 7 3 0 5055.72 5290.03 49.75 o 8 3 0 2629.00 2834.92 74.99 o 9 3 0 39.49 91.06 36.45 o 10 3 0 111.65 71.72 30.60 o 11 3 0 396.80 358.85 61.01 o 12 3 0 432.50 452.26 71.44 o 0 4 0 191.04 199.32 18.82 o 1 4 0 103.80 119.32 16.57 o 2 4 0 508.83 590.23 13.72 o 3 4 0 92.67 124.80 16.28 o 4 4 0 4654.73 4539.72 71.64 o 5 4 0 50.80 50.05 15.04 o 6 4 0 814.47 808.96 40.09 o 7 4 0 58.65 47.85 17.79 o 8 4 0 10591.62 10450.15 141.35 o 9 4 0 1.87 59.70 38.94 o 10 4 0 97.81 104.78 32.48 o 11 4 0 41.28 40.07 34.64 o 12 4 0 1084.30 1045.23 78.09 o 1 5 0 1551.86 1666.43 44.58 o 2 5 0 423.56 439.28 25.07 o 3 5 0 8530.80 8203.08 96.93 o 4 5 0 832.21 897.38 37.79 o 5 5 0 77.16 56.24 16.24 o 6 5 0 265.23 256.24 24.28 o 7 5 0 48116.52 48954.15 2613.62 o 8 5 0 16.50 11.75 22.53 o 9 5 0 1.33 71.23 41.51 o 10 5 0 1178.53 1025.51 62.89 o 11 5 0 3289.17 3710.51 124.15 o 0 6 0 2025.99 2113.26 50.31 o 1 6 0 263.81 247.05 20.05 o 2 6 0 2.04 59.59 14.39 o 3 6 0 2157.05 2366.96 57.78 o 4 6 0 191.73 200.70 20.80 o 5 6 0 13.09 38.29 25.17 o 6 6 0 417.46 393.61 28.45 o 7 6 0 3.05 3.94 20.50 o 8 6 0 3785.41 3876.88 98.45 o 9 6 0 2.35 -43.64 43.64 o 10 6 0 1738.77 1465.00 80.52 o 11 6 0 980.77 1023.83 70.65 o 1 7 0 99.18 81.75 24.67 o 2 7 0 27.76 41.04 23.25 o 3 7 0 4.36 50.99 15.91 o 4 7 0 124.67 125.37 19.57 o 5 7 0 454.05 433.37 30.34 o 6 7 0 4740.62 4797.77 94.42 o 7 7 0 589.66 675.47 46.31 o 8 7 0 3075.92 3285.84 97.50 o 9 7 0 2383.04 2528.42 95.94 o 10 7 0 121.36 407.98 60.91 o 11 7 0 1300.70 1276.25 84.28 o 0 8 0 20240.79 19765.93 569.36 o 1 8 0 1580.14 1669.18 51.02 o 2 8 0 231.58 266.82 22.76 o 3 8 0 715.90 757.14 35.87 o 4 8 0 1050.55 1127.27 46.38 o 5 8 0 203.12 245.54 27.53 o 6 8 0 1.54 9.29 41.58 o 7 8 0 70.99 135.87 40.25 o 8 8 0 1164.53 1284.82 71.85 o 9 8 0 225.09 387.01 62.44 o 10 8 0 1520.73 1479.53 85.01 o 1 9 0 13963.39 14010.45 142.28 o 2 9 0 46.58 57.83 26.69 o 3 9 0 2981.04 3043.10 73.00 o 4 9 0 5.21 39.67 20.57 o 5 9 0 2596.24 2786.23 81.29 o 6 9 0 122.42 107.53 28.68 o 7 9 0 16.17 33.41 44.44 o 8 9 0 59.85 129.97 53.59 o 9 9 0 1590.62 1518.84 90.03 o 10 9 0 239.11 363.35 56.33 o 0 10 0 32328.73 31920.25 802.28 o 1 10 0 109.42 139.76 25.35 o 2 10 0 92.50 119.79 33.89 o 3 10 0 37.31 166.31 35.76 o 4 10 0 1455.26 1568.19 67.34 o 5 10 0 341.54 442.03 54.50 o 6 10 0 1524.93 1781.23 80.32 o 7 10 0 145.47 198.39 53.71 o 8 10 0 2313.73 2466.56 102.88 o 9 10 0 0.01 17.39 40.32 o 1 11 0 0.28 97.63 38.44 o 2 11 0 1268.67 1281.45 62.92 o 3 11 0 234.99 249.81 48.15 o 4 11 0 1140.11 1043.06 57.89 o 5 11 0 188.69 216.07 49.92 o 6 11 0 1041.86 1104.39 68.96 o 7 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1 5812.20 6177.38 203.28 o 2 1 1 3245.03 3197.70 58.18 o 3 1 1 1031.27 1076.70 38.83 o 4 1 1 343.83 298.82 20.97 o 5 1 1 5399.13 5272.96 80.86 o 6 1 1 3.29 3.44 13.45 o 7 1 1 100.07 56.42 17.87 o 8 1 1 254.89 257.26 30.07 o 9 1 1 3865.97 3841.30 100.57 o 10 1 1 173.11 202.46 51.87 o 11 1 1 480.86 508.56 66.96 o 12 1 1 955.32 1117.30 78.68 o -12 2 1 58.60 111.17 37.10 o -11 2 1 10.22 47.51 30.27 o -10 2 1 637.81 659.88 47.22 o -9 2 1 117.19 125.11 35.55 o -8 2 1 306.57 354.65 28.84 o -7 2 1 2370.67 2549.78 60.67 o -6 2 1 180.13 225.85 21.27 o -5 2 1 165.34 160.47 17.91 o -4 2 1 1780.58 1711.11 46.54 o -3 2 1 371.38 355.80 23.37 o -1 2 1 2736.83 3152.20 53.88 o 0 2 1 6945.48 7025.37 137.15 o 1 2 1 6930.17 6986.36 82.72 o 2 2 1 870.04 892.43 35.30 o 3 2 1 169.85 163.40 18.46 o 4 2 1 633.02 573.88 28.78 o 5 2 1 833.25 788.78 33.11 o 6 2 1 1377.92 1306.36 46.62 o 7 2 1 710.72 575.83 32.71 o 8 2 1 10.85 -4.48 19.20 o 9 2 1 562.82 641.45 54.49 o 10 2 1 290.74 308.34 55.97 o 11 2 1 10.40 28.02 31.93 o -12 3 1 714.54 688.47 59.53 o -11 3 1 106.85 228.14 53.35 o -10 3 1 3887.17 3743.43 104.93 o -9 3 1 677.40 918.53 53.49 o -8 3 1 3747.15 3693.38 80.26 o -7 3 1 125.96 120.06 28.07 o -6 3 1 652.19 604.15 33.74 o -5 3 1 138.32 143.45 24.96 o -4 3 1 309.12 375.13 23.43 o -3 3 1 360.77 442.96 25.00 o -2 3 1 2353.71 2373.73 51.50 o -1 3 1 1.51 3.25 11.35 o 0 3 1 22.97 37.45 8.81 o 1 3 1 346.26 455.94 23.88 o 2 3 1 255.20 224.42 19.77 o 3 3 1 987.16 922.66 35.27 o 4 3 1 643.30 540.28 26.90 o 5 3 1 27.78 15.44 14.03 o 6 3 1 5.79 -8.93 14.07 o 7 3 1 93.29 78.56 31.90 o 8 3 1 4291.56 4454.78 98.64 o 9 3 1 1127.27 1004.68 57.49 o 10 3 1 2156.79 2139.44 91.53 o 11 3 1 121.89 158.67 60.83 o -12 4 1 5235.18 5188.05 148.93 o -11 4 1 3280.04 3399.16 112.49 o -10 4 1 370.89 442.08 52.40 o -9 4 1 2747.17 3384.46 91.42 o -8 4 1 10421.87 10328.69 135.24 o -7 4 1 1490.24 2062.11 57.34 o -6 4 1 11054.83 10796.54 84.27 o -5 4 1 570.89 616.02 34.24 o -4 4 1 952.63 903.68 36.26 o -2 4 1 15474.13 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