#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100305.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_2100305_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 108.304 _cell_angle_gamma 90.000 _cell_length_a 9.7614 _cell_length_b 11.2243 _cell_length_c 6.6430 _exptl_crystal_F_000 254.94 _reflns_d_resolution_high 0.7355 _[local]_cod_data_source_file bs5020dadsup6.hkl _[local]_cod_data_source_block dad #BEGIN Tags that were not found in dictionaries: _shelx_title ' PDA P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.44 _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 0 115.18 174.29 10.23 o 3 0 0 300.71 316.81 15.30 o 4 0 0 10906.89 11291.20 112.03 o 5 0 0 310.97 318.02 21.36 o 6 0 0 1618.70 1698.32 45.67 o 7 0 0 1066.16 1093.89 38.22 o 8 0 0 4323.75 4032.22 72.64 o 9 0 0 22.52 6.68 27.42 o 10 0 0 4915.54 5096.35 108.33 o 11 0 0 4.57 13.66 24.70 o 12 0 0 56.52 -21.08 26.37 o 1 1 0 184.81 162.65 15.34 o 2 1 0 101.50 129.00 9.51 o 3 1 0 8.15 2.98 7.76 o 4 1 0 485.42 397.50 23.37 o 5 1 0 58.28 84.46 22.45 o 6 1 0 3804.97 3757.98 65.51 o 7 1 0 0.35 -5.79 11.96 o 8 1 0 1.63 -14.81 22.06 o 9 1 0 94.85 116.26 20.17 o 10 1 0 100.51 164.17 39.36 o 11 1 0 1098.48 1077.86 60.46 o 12 1 0 416.76 552.58 58.96 o 0 2 0 14.55 66.14 13.80 o 1 2 0 3814.13 3958.73 40.93 o 2 2 0 212.74 204.86 15.42 o 3 2 0 118.93 116.42 11.51 o 4 2 0 1.73 42.19 19.89 o 5 2 0 1494.79 1425.20 42.29 o 6 2 0 0.64 13.82 12.47 o 7 2 0 40.71 35.79 19.69 o 8 2 0 743.58 743.22 34.00 o 9 2 0 180.09 153.65 22.83 o 10 2 0 108.83 135.87 26.68 o 11 2 0 70.43 162.37 43.39 o 12 2 0 932.11 1013.61 66.08 o 1 3 0 175.98 202.74 12.11 o 2 3 0 6.05 31.65 8.71 o 3 3 0 1214.65 1195.85 38.62 o 4 3 0 31.62 109.15 20.30 o 5 3 0 1199.09 1298.81 40.69 o 6 3 0 1330.92 1361.94 42.04 o 7 3 0 3862.16 3845.80 70.70 o 8 3 0 3122.71 3186.42 69.32 o 9 3 0 675.43 668.47 57.83 o 10 3 0 130.33 138.66 27.03 o 11 3 0 230.26 254.54 48.69 o 12 3 0 272.43 320.35 42.11 o 0 4 0 182.17 187.46 12.68 o 1 4 0 352.02 340.81 19.26 o 2 4 0 9.34 78.55 18.88 o 3 4 0 119.30 132.21 16.46 o 4 4 0 3517.15 3500.23 62.11 o 5 4 0 3.54 -6.27 20.64 o 6 4 0 205.25 234.49 19.99 o 7 4 0 2.43 -12.91 12.91 o 8 4 0 3289.54 3382.04 74.98 o 9 4 0 58.00 40.03 34.13 o 10 4 0 23.53 150.60 43.61 o 11 4 0 61.07 68.00 28.34 o 12 4 0 25.81 -3.76 29.31 o 1 5 0 1767.89 1826.65 21.96 o 2 5 0 415.54 433.21 25.58 o 3 5 0 8028.58 7971.11 93.03 o 4 5 0 1270.16 1249.67 40.36 o 5 5 0 300.10 302.15 20.59 o 6 5 0 109.51 122.13 15.94 o 7 5 0 36019.07 35277.06 2808.43 o 8 5 0 430.22 387.89 29.23 o 9 5 0 140.45 172.96 38.59 o 10 5 0 357.50 296.07 37.42 o 11 5 0 1344.73 1371.49 68.97 o 0 6 0 1801.45 1715.70 45.59 o 1 6 0 44.03 48.31 12.68 o 2 6 0 329.24 352.67 21.87 o 3 6 0 1839.81 1870.79 49.21 o 4 6 0 143.69 165.40 17.24 o 5 6 0 52.27 33.53 20.75 o 6 6 0 5.62 20.47 12.40 o 7 6 0 4.08 66.35 18.47 o 8 6 0 3535.83 3518.91 85.15 o 9 6 0 5.96 15.35 21.45 o 10 6 0 1242.58 1296.72 72.49 o 11 6 0 368.88 514.19 61.42 o 1 7 0 42.31 34.75 12.58 o 2 7 0 244.50 275.82 21.50 o 3 7 0 84.22 59.61 22.96 o 4 7 0 793.71 859.73 35.27 o 5 7 0 609.53 549.16 30.54 o 6 7 0 1508.41 1454.45 49.50 o 7 7 0 158.87 141.52 33.04 o 8 7 0 1852.92 1993.56 70.96 o 9 7 0 1041.83 1166.83 64.95 o 10 7 0 61.46 191.24 49.39 o 11 7 0 280.92 336.65 44.90 o 0 8 0 15747.54 16038.13 59.87 o 1 8 0 2129.62 2360.26 52.88 o 2 8 0 23.21 29.42 19.96 o 3 8 0 131.18 140.94 16.89 o 4 8 0 915.28 909.05 37.81 o 5 8 0 66.60 97.06 27.15 o 6 8 0 139.95 158.39 24.96 o 7 8 0 32.23 31.42 34.16 o 8 8 0 673.44 666.98 47.23 o 9 8 0 440.69 502.71 57.00 o 10 8 0 1464.08 1426.90 74.91 o 1 9 0 2000.74 2043.06 49.53 o 2 9 0 556.31 627.19 28.48 o 3 9 0 1385.85 1450.13 46.49 o 4 9 0 47.01 52.30 17.12 o 5 9 0 16.12 40.97 17.45 o 6 9 0 461.45 502.83 36.84 o 7 9 0 31.97 -10.27 35.21 o 8 9 0 0.79 124.49 46.73 o 9 9 0 41.98 82.70 52.67 o 10 9 0 0.45 30.36 31.17 o 0 10 0 29853.08 30118.54 240.89 o 1 10 0 512.26 453.26 29.86 o 2 10 0 120.68 139.21 28.08 o 3 10 0 336.72 322.96 26.46 o 4 10 0 1814.43 1698.82 61.08 o 5 10 0 8.73 29.89 19.89 o 6 10 0 1415.35 1305.46 65.25 o 7 10 0 183.28 198.37 43.66 o 8 10 0 1075.60 1135.18 64.03 o 9 10 0 19.33 34.40 30.40 o 1 11 0 146.94 189.16 32.43 o 2 11 0 309.60 345.11 31.44 o 3 11 0 454.97 482.04 36.09 o 4 11 0 363.04 409.52 35.73 o 5 11 0 390.55 364.11 36.17 o 6 11 0 725.14 804.60 53.05 o 7 11 0 336.76 374.29 53.33 o 8 11 0 220.77 221.03 41.08 o 0 12 0 1980.23 1972.98 69.96 o 1 12 0 66.73 63.29 36.27 o 2 12 0 44.30 72.02 23.32 o 3 12 0 6.78 -13.08 39.68 o 4 12 0 84.02 134.79 42.88 o 5 12 0 32.08 63.14 25.65 o 6 12 0 4.71 79.46 52.18 o 7 12 0 11.83 110.77 36.43 o 1 13 0 23.85 34.50 24.20 o 2 13 0 113.83 160.55 46.18 o 3 13 0 2304.44 2312.29 88.59 o 4 13 0 431.84 373.95 40.35 o 5 13 0 33.72 42.43 27.69 o 6 13 0 10.34 70.35 31.45 o 0 14 0 210.79 252.40 38.03 o 1 14 0 163.22 176.12 36.80 o 2 14 0 119.30 290.34 56.76 o 3 14 0 177.37 201.30 54.57 o 4 14 0 728.92 657.00 53.99 o 1 15 0 1620.56 1717.48 88.84 o 2 15 0 5.23 16.94 29.82 o -12 1 1 480.13 376.83 43.25 o -11 1 1 17.00 12.34 23.76 o -10 1 1 1.09 101.96 23.48 o -9 1 1 3505.22 3380.38 74.67 o -8 1 1 207.17 175.60 18.29 o -7 1 1 99.49 91.02 21.54 o -5 1 1 6182.04 5877.10 78.79 o -4 1 1 483.49 444.84 23.85 o -3 1 1 473.76 665.43 22.12 o -2 1 1 5088.91 5359.95 50.17 o -1 1 1 3427.62 3279.95 36.52 o 0 1 1 7.84 213.89 120.13 o 1 1 1 5444.05 5523.36 216.21 o 2 1 1 3096.46 2959.02 40.87 o 3 1 1 979.57 904.88 26.44 o 4 1 1 176.04 194.94 17.28 o 5 1 1 4732.51 4686.09 72.18 o 6 1 1 17.50 5.56 11.12 o 7 1 1 46.36 52.67 13.80 o 8 1 1 42.26 47.52 18.27 o 9 1 1 2297.39 2121.90 70.01 o 10 1 1 32.56 82.79 27.55 o 11 1 1 127.88 180.60 34.45 o 12 1 1 264.83 380.56 60.91 o -12 2 1 82.39 95.73 30.88 o -11 2 1 5.56 -21.28 21.28 o -10 2 1 309.68 277.65 29.40 o -9 2 1 59.00 113.59 28.58 o -8 2 1 134.14 158.13 24.35 o -7 2 1 1387.73 1335.60 42.07 o -6 2 1 388.03 384.14 22.96 o -5 2 1 378.58 333.58 21.27 o -4 2 1 1331.34 1268.90 40.06 o -3 2 1 145.59 177.82 12.91 o -1 2 1 4256.91 4480.50 45.41 o 0 2 1 5744.21 5732.48 273.34 o 1 2 1 7566.11 7581.15 63.87 o 2 2 1 782.99 734.17 23.35 o 3 2 1 44.19 84.56 14.48 o 4 2 1 467.09 473.89 24.84 o 5 2 1 596.57 534.69 30.81 o 6 2 1 1016.64 876.64 35.93 o 7 2 1 247.88 239.27 20.37 o 8 2 1 11.02 30.60 15.96 o 9 2 1 116.37 179.01 36.08 o 10 2 1 78.02 12.27 39.83 o 11 2 1 5.04 10.00 27.38 o -12 3 1 200.43 351.13 55.12 o -11 3 1 11.11 5.46 43.04 o -10 3 1 2401.84 2396.71 77.70 o -9 3 1 288.77 323.59 26.58 o -8 3 1 1765.53 1646.67 49.37 o -7 3 1 34.70 37.99 12.95 o -6 3 1 365.60 424.46 28.63 o -5 3 1 124.93 134.19 22.50 o -4 3 1 661.61 632.67 31.37 o -3 3 1 491.66 471.79 24.71 o -2 3 1 1599.92 1557.26 31.00 o -1 3 1 13.57 37.62 8.68 o 0 3 1 14.05 16.59 13.76 o 1 3 1 217.78 240.93 13.40 o 2 3 1 263.76 282.16 15.31 o 3 3 1 711.20 746.76 31.90 o 4 3 1 658.51 642.70 31.60 o 5 3 1 5.87 53.40 20.81 o 6 3 1 0.76 -8.03 20.03 o 7 3 1 6.85 -2.74 13.05 o 8 3 1 1773.56 1774.98 59.30 o 9 3 1 535.40 536.82 38.62 o 10 3 1 1021.14 947.29 62.52 o 11 3 1 35.74 96.55 30.81 o -12 4 1 3277.41 3001.43 108.87 o -11 4 1 2162.76 2092.43 85.64 o -10 4 1 169.62 130.35 39.04 o -9 4 1 1962.43 2375.32 70.51 o -8 4 1 11169.40 10541.19 123.32 o -7 4 1 1148.67 1475.11 42.50 o -6 4 1 10688.71 10186.63 290.44 o -5 4 1 1224.78 1105.09 39.00 o -4 4 1 103.26 96.48 14.66 o -2 4 1 15447.79 15433.45 133.25 o -1 4 1 1454.63 1341.35 29.87 o 0 4 1 1317.63 1394.80 21.92 o 1 4 1 2469.33 2904.72 55.00 o 2 4 1 12058.03 11389.83 113.00 o 3 4 1 726.00 813.99 33.35 o 4 4 1 35.64 154.09 23.76 o 5 4 1 1638.13 2044.92 48.89 o 6 4 1 6641.01 6424.15 84.51 o 8 4 1 9021.35 8748.18 127.04 o 9 4 1 330.14 328.67 33.85 o 10 4 1 228.05 265.53 35.73 o 11 4 1 819.72 1189.39 96.84 o -12 5 1 373.34 366.84 43.66 o -11 5 1 2.19 56.49 28.50 o -10 5 1 154.43 126.64 39.92 o -9 5 1 70.49 20.51 34.81 o -8 5 1 977.46 907.94 45.51 o -7 5 1 226.52 216.22 20.64 o -6 5 1 74.27 71.91 14.78 o -5 5 1 212.02 202.82 18.10 o -4 5 1 0.42 43.47 13.01 o -3 5 1 222.86 254.17 18.75 o -2 5 1 501.21 557.66 30.48 o -1 5 1 535.68 464.04 23.95 o 0 5 1 31.65 43.05 21.86 o 1 5 1 433.97 389.22 24.70 o 2 5 1 304.05 324.46 21.18 o 3 5 1 419.37 392.09 23.24 o 4 5 1 86.50 133.65 22.18 o 5 5 1 188.01 182.38 18.56 o 6 5 1 11.48 97.63 23.65 o 7 5 1 153.68 118.86 21.17 o 8 5 1 795.75 717.89 41.11 o 9 5 1 19.29 73.88 38.56 o 10 5 1 104.67 121.41 31.23 o 11 5 1 6.58 60.45 32.83 o -11 6 1 148.30 256.24 53.48 o -10 6 1 530.43 630.54 55.13 o -9 6 1 652.02 680.27 42.97 o -8 6 1 1565.19 1703.15 59.41 o -7 6 1 705.52 827.58 40.39 o -6 6 1 930.35 958.05 36.18 o -5 6 1 221.06 218.97 19.49 o -4 6 1 294.93 285.31 20.66 o -2 6 1 2991.32 2787.13 56.43 o -1 6 1 115.66 137.85 15.54 o 0 6 1 3.24 15.69 11.52 o 1 6 1 28.55 48.64 12.95 o 2 6 1 3261.47 3118.77 60.02 o 3 6 1 317.17 341.96 24.98 o 4 6 1 36.27 15.29 12.85 o 5 6 1 177.91 164.54 16.69 o 6 6 1 428.86 401.46 28.01 o 7 6 1 419.05 444.64 32.08 o 8 6 1 1498.37 1524.83 65.44 o 9 6 1 141.86 173.33 42.90 o 10 6 1 693.63 658.27 52.80 o 11 6 1 117.02 312.07 60.18 o -11 7 1 1279.02 1249.81 71.76 o -10 7 1 480.67 415.39 40.23 o -9 7 1 188.60 240.38 31.89 o -8 7 1 1438.83 1278.65 58.96 o -7 7 1 1673.76 1752.59 57.96 o -6 7 1 4298.13 3901.21 72.74 o -5 7 1 90.31 100.61 14.24 o -4 7 1 488.51 535.43 27.66 o -3 7 1 477.73 525.51 30.66 o -2 7 1 2573.57 2317.81 52.41 o -1 7 1 9.84 24.67 20.30 o 0 7 1 55.83 61.70 21.46 o 1 7 1 185.22 213.20 19.69 o 2 7 1 1164.64 1024.32 38.22 o 3 7 1 705.72 659.94 32.62 o 4 7 1 530.94 448.29 24.16 o 5 7 1 114.48 56.53 17.09 o 6 7 1 2074.15 1881.47 60.29 o 7 7 1 859.06 853.93 44.67 o 8 7 1 1912.88 1971.46 75.80 o 9 7 1 127.44 158.70 48.59 o 10 7 1 207.90 459.32 66.05 o -11 8 1 64.74 131.72 34.51 o -10 8 1 754.96 690.62 54.45 o -9 8 1 56.00 99.89 43.86 o -8 8 1 1116.08 1073.11 58.35 o -7 8 1 74.11 92.82 32.27 o -6 8 1 39.77 30.30 27.62 o -5 8 1 37.31 122.32 26.27 o -4 8 1 28.11 67.07 19.76 o -3 8 1 88.68 151.95 22.89 o -2 8 1 772.25 857.53 35.44 o -1 8 1 301.70 321.22 22.25 o 0 8 1 275.60 265.68 20.99 o 1 8 1 1342.50 1304.28 41.81 o 2 8 1 1255.18 1195.31 39.99 o 3 8 1 18.48 39.85 13.42 o 4 8 1 0.05 42.39 22.13 o 5 8 1 10.99 41.78 27.79 o 6 8 1 208.73 243.90 39.05 o 7 8 1 1.00 72.14 25.04 o 8 8 1 418.54 366.18 41.14 o 9 8 1 535.17 521.64 47.99 o 10 8 1 396.99 420.19 49.37 o -10 9 1 740.34 875.96 61.79 o -9 9 1 2487.64 2478.56 93.82 o -8 9 1 108.29 126.30 32.96 o -7 9 1 35.60 77.37 35.89 o -5 9 1 8959.59 8255.66 233.49 o -4 9 1 287.08 342.10 25.09 o -3 9 1 556.25 776.69 36.75 o -2 9 1 5413.52 5722.00 81.44 o -1 9 1 9784.52 9097.71 63.96 o 0 9 1 26.96 -3.15 14.67 o 1 9 1 13201.06 12503.30 241.09 o 2 9 1 3212.89 2831.22 61.21 o 3 9 1 42.55 48.40 24.98 o 4 9 1 83.21 43.87 19.87 o 5 9 1 7026.55 6678.95 69.26 o 6 9 1 32.29 -7.63 19.69 o 7 9 1 43.14 157.57 42.81 o 8 9 1 62.30 155.38 32.64 o 9 9 1 1835.22 1881.68 90.91 o -9 10 1 26.72 195.61 44.06 o -8 10 1 626.82 588.36 48.39 o -7 10 1 119.03 205.93 42.96 o -6 10 1 32.89 49.24 23.99 o -5 10 1 183.71 200.70 45.05 o -4 10 1 7.06 3.49 16.81 o -3 10 1 862.28 881.25 40.39 o -1 10 1 1917.95 2020.18 57.44 o 0 10 1 2817.77 2627.76 65.82 o 1 10 1 3602.55 3520.77 74.43 o 2 10 1 36.79 105.00 29.22 o 3 10 1 316.80 282.22 26.76 o 4 10 1 0.34 42.90 20.67 o 5 10 1 192.02 164.13 27.28 o 6 10 1 6.84 41.61 24.47 o 7 10 1 46.98 53.65 26.17 o 8 10 1 233.52 328.60 56.52 o -9 11 1 1279.51 1127.29 55.34 o -8 11 1 82.09 152.85 43.73 o -7 11 1 103.94 138.33 24.61 o -6 11 1 22.25 49.85 19.96 o -5 11 1 731.27 610.87 33.49 o -4 11 1 0.46 -14.60 14.60 o -3 11 1 283.42 257.49 22.44 o -2 11 1 842.53 851.34 37.21 o -1 11 1 785.88 758.85 36.28 o 0 11 1 18.53 51.51 32.09 o 1 11 1 699.20 793.31 47.42 o 2 11 1 787.35 794.42 42.06 o 3 11 1 287.77 282.60 30.35 o 4 11 1 41.62 154.14 40.33 o 5 11 1 528.84 507.46 42.22 o 6 11 1 6.99 67.13 26.77 o 7 11 1 110.19 125.11 50.11 o 8 11 1 130.59 198.19 38.69 o -8 12 1 1805.08 1902.93 73.39 o -7 12 1 97.90 136.19 39.90 o -6 12 1 64.23 77.01 22.27 o -5 12 1 269.29 297.23 29.32 o -4 12 1 1949.80 1840.46 58.21 o -3 12 1 1012.93 1052.01 45.35 o -2 12 1 124.44 155.95 21.50 o -1 12 1 514.06 596.22 34.71 o 0 12 1 1604.89 1567.61 66.57 o 1 12 1 920.92 935.81 53.81 o 2 12 1 58.58 173.58 41.35 o 3 12 1 710.51 832.47 57.99 o 4 12 1 991.45 933.86 63.73 o 5 12 1 412.27 425.85 44.43 o 6 12 1 10.59 17.72 28.43 o 7 12 1 16.90 170.72 58.42 o -6 13 1 19.17 25.11 25.65 o -5 13 1 258.08 257.39 29.45 o -4 13 1 49.85 66.06 35.01 o -3 13 1 320.29 314.02 28.89 o -2 13 1 127.18 120.07 21.30 o -1 13 1 165.54 147.74 23.71 o 0 13 1 12.10 87.80 27.55 o 1 13 1 51.13 75.75 24.17 o 2 13 1 623.08 518.21 43.46 o 3 13 1 347.28 272.97 38.40 o 4 13 1 58.53 -9.15 50.81 o 5 13 1 80.92 79.97 33.76 o -5 14 1 79.34 104.14 26.71 o -4 14 1 99.02 145.00 40.99 o -3 14 1 420.88 613.42 40.38 o -2 14 1 5033.77 4676.88 98.45 o -1 14 1 11.89 -3.29 20.54 o 0 14 1 60.55 112.47 49.45 o 2 14 1 4394.22 4362.64 125.41 o 3 14 1 97.20 204.13 55.23 o 4 14 1 391.51 416.00 61.36 o -2 15 1 158.06 100.25 44.49 o -1 15 1 0.78 231.73 46.29 o 0 15 1 0.10 -2.37 27.45 o 1 15 1 7.16 75.33 56.11 o -13 0 2 1041.59 1021.81 53.26 o -12 0 2 512.20 582.89 36.80 o -11 0 2 69.17 132.20 30.44 o -10 0 2 5671.33 5503.55 81.49 o -9 0 2 13.42 27.28 12.03 o -8 0 2 4226.52 3762.47 50.60 o -7 0 2 2046.14 1929.26 37.66 o -6 0 2 1778.48 2053.96 38.69 o -5 0 2 696.28 752.52 25.55 o -4 0 2 11773.56 11029.60 97.34 o -3 0 2 109.80 127.12 11.61 o -1 0 2 2945.49 2580.59 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