#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/03/2100302.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_2100302_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 107.804 _cell_angle_gamma 90.000 _cell_length_a 9.6986 _cell_length_b 11.1571 _cell_length_c 6.5891 _exptl_crystal_F_000 241.60 _reflns_d_resolution_high 0.6166 _[local]_cod_data_source_file bs5020pdartsup3.hkl _[local]_cod_data_source_block pdart #BEGIN Tags that were not found in dictionaries: _shelx_title ' PDA P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 214.56 #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_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 17.3348 2.2605 -12.8099 0.0000 3 0 0 73.1784 1.5092 -72.4703 0.0000 4 0 0 78.9502 0.6424 -78.6425 0.0000 5 0 0 20.1909 1.1633 18.5734 0.0000 6 0 0 20.0422 0.7635 20.0738 0.0000 7 0 0 25.4994 3.7449 25.4766 0.0000 8 0 0 74.7599 1.5266 -75.0899 0.0000 9 0 0 33.8149 2.0024 -33.0157 0.0000 10 0 0 36.5426 1.0391 35.8795 0.0000 11 0 0 6.5765 3.5815 -7.1322 0.0000 12 0 0 8.6208 3.4165 3.3768 0.0000 2 1 0 30.6806 1.2870 31.1536 0.0000 3 1 0 50.3844 0.9804 50.7712 0.0000 4 1 0 30.9716 1.5410 -30.5876 0.0000 5 1 0 0.0000 3.3977 2.0636 0.0000 6 1 0 46.7072 1.6344 -47.8848 0.0000 7 1 0 47.6026 1.0657 -47.9016 0.0000 8 1 0 26.3302 1.1714 -26.8820 0.0000 9 1 0 5.4922 4.3041 5.2218 0.0000 10 1 0 0.0000 5.2459 -4.4439 0.0000 11 1 0 27.7035 1.5251 -27.7766 0.0000 12 1 0 6.5315 4.1364 9.8958 0.0000 0 2 0 67.1969 1.0692 69.0596 0.0000 1 2 0 74.1288 1.2540 -73.2488 0.0000 2 2 0 12.7574 2.2774 -10.5686 0.0000 3 2 0 18.8684 1.1225 18.7449 0.0000 4 2 0 62.2837 1.0742 -60.2155 0.0000 5 2 0 13.2318 1.4351 -14.0433 0.0000 6 2 0 10.9491 3.8267 -12.3374 0.0000 7 2 0 30.8086 1.0525 -29.6009 0.0000 8 2 0 24.7055 1.2172 24.8178 0.0000 9 2 0 2.2138 4.8698 3.5223 0.0000 10 2 0 22.2208 2.8604 23.1001 0.0000 11 2 0 7.6443 3.4360 9.0585 0.0000 12 2 0 40.4396 1.6235 -39.1824 0.0000 1 3 0 42.6894 1.1245 -42.3901 0.0000 2 3 0 17.0418 1.5792 -17.5169 0.0000 3 3 0 72.4320 0.9143 -72.3933 0.0000 4 3 0 2.5666 3.0549 -4.3558 0.0000 5 3 0 52.2160 0.9423 50.3025 0.0000 6 3 0 32.4254 1.0634 -31.1025 0.0000 7 3 0 97.1579 0.9962 96.9739 0.0000 8 3 0 29.1317 1.1934 -27.4532 0.0000 9 3 0 20.4816 1.3109 -20.3118 0.0000 10 3 0 6.2383 3.2596 3.0633 0.0000 11 3 0 22.7885 1.6882 -23.8983 0.0000 12 3 0 0.0000 4.6296 -0.4022 0.0000 0 4 0 34.2130 1.0639 -33.7316 0.0000 1 4 0 34.9090 1.1109 -34.9247 0.0000 2 4 0 4.5210 3.1076 -1.9694 0.0000 3 4 0 9.8250 1.6287 -8.6429 0.0000 4 4 0 23.5858 0.7577 -24.0093 0.0000 5 4 0 7.4719 1.9573 6.0678 0.0000 6 4 0 11.3567 1.5540 -12.3578 0.0000 7 4 0 10.9720 1.7184 12.0400 0.0000 8 4 0 43.4980 1.1807 42.4466 0.0000 9 4 0 18.3605 1.4373 -17.5153 0.0000 10 4 0 10.3083 2.3538 -12.3620 0.0000 11 4 0 11.1522 3.1096 -8.8401 0.0000 12 4 0 12.7909 2.5561 -12.1641 0.0000 1 5 0 92.3695 2.0763 93.6204 0.0000 2 5 0 16.9891 1.1479 16.8174 0.0000 3 5 0 61.5626 0.9426 -61.3250 0.0000 4 5 0 5.5958 3.1212 3.8361 0.0000 5 5 0 34.5889 1.1836 -36.3937 0.0000 6 5 0 0.0000 6.0315 -5.0251 0.0000 7 5 0 186.2414 1.0142 186.3906 0.0000 8 5 0 4.8817 3.9233 1.4551 0.0000 9 5 0 1.8169 3.5840 1.1858 0.0000 10 5 0 10.4564 4.1764 -14.4531 0.0000 11 5 0 25.0094 1.7291 -26.5112 0.0000 0 6 0 62.7629 1.4410 63.1574 0.0000 1 6 0 37.0457 1.0976 37.2572 0.0000 2 6 0 21.3648 1.0662 21.0651 0.0000 3 6 0 27.7009 1.8316 27.6645 0.0000 4 6 0 16.0840 2.4088 -18.6575 0.0000 5 6 0 11.4535 1.5740 12.8370 0.0000 6 6 0 28.9769 1.7003 -28.3159 0.0000 7 6 0 15.5066 1.3649 -14.6580 0.0000 8 6 0 11.6738 2.3638 -13.1899 0.0000 9 6 0 7.1268 4.8038 7.4333 0.0000 10 6 0 30.2127 1.5381 31.1638 0.0000 11 6 0 9.6631 3.7785 1.6972 0.0000 1 7 0 46.6950 1.0031 -46.5483 0.0000 2 7 0 7.4586 2.5283 4.4996 0.0000 3 7 0 12.0462 2.5378 -13.6823 0.0000 4 7 0 19.9936 2.0644 -19.7209 0.0000 5 7 0 47.2106 1.5825 47.8702 0.0000 6 7 0 28.7768 1.1608 -28.9266 0.0000 7 7 0 16.7393 1.5078 16.1521 0.0000 8 7 0 29.8848 1.2937 -29.6039 0.0000 9 7 0 22.6213 1.5668 -22.9906 0.0000 10 7 0 4.8981 4.5220 -0.8109 0.0000 11 7 0 34.3367 1.6797 -33.5170 0.0000 0 8 0 128.0971 2.6328 -128.6872 0.0000 1 8 0 37.4942 1.1234 37.3137 0.0000 2 8 0 13.0563 1.3929 -12.5269 0.0000 3 8 0 10.5043 1.9640 8.6618 0.0000 4 8 0 66.6087 1.0476 66.7633 0.0000 5 8 0 16.5581 1.3710 15.3774 0.0000 6 8 0 22.3983 1.2910 22.6236 0.0000 7 8 0 16.4987 1.4971 16.5510 0.0000 8 8 0 6.0550 3.6265 3.3874 0.0000 9 8 0 14.9266 2.3279 -16.3424 0.0000 10 8 0 26.2544 2.9323 -26.0170 0.0000 1 9 0 42.9978 1.1489 -43.4177 0.0000 2 9 0 4.7000 3.2535 -2.7980 0.0000 3 9 0 25.9230 1.7955 -27.4502 0.0000 4 9 0 20.2213 1.3586 19.1994 0.0000 5 9 0 3.5790 3.4900 1.4854 0.0000 6 9 0 18.5909 1.3983 -18.7668 0.0000 7 9 0 10.6788 2.1027 -7.1868 0.0000 8 9 0 11.1797 3.7530 -10.2894 0.0000 9 9 0 18.1609 2.0702 17.2322 0.0000 10 9 0 16.2736 4.3595 12.6533 0.0000 0 10 0 133.7072 1.4629 -133.2666 0.0000 1 10 0 3.5154 5.8201 5.0862 0.0000 2 10 0 25.7340 1.1969 25.5851 0.0000 3 10 0 26.8905 1.4009 24.7106 0.0000 4 10 0 29.0587 1.1938 28.3517 0.0000 5 10 0 5.7657 3.2267 -1.4047 0.0000 6 10 0 34.8248 1.3230 -35.1736 0.0000 7 10 0 14.1857 2.1013 -12.0758 0.0000 8 10 0 55.3051 1.5080 56.7589 0.0000 9 10 0 14.4750 2.3620 13.8880 0.0000 1 11 0 6.6863 2.9056 -5.8419 0.0000 2 11 0 22.1949 1.3065 22.6509 0.0000 3 11 0 34.5983 1.2240 -34.2774 0.0000 4 11 0 20.3565 1.5184 21.2423 0.0000 5 11 0 0.0000 4.7063 -1.9541 0.0000 6 11 0 20.0347 1.6866 19.0956 0.0000 7 11 0 26.2814 2.4090 26.3248 0.0000 8 11 0 25.9580 2.5121 25.5819 0.0000 0 12 0 10.6193 3.2001 6.6355 0.0000 1 12 0 21.8823 1.4020 21.9872 0.0000 2 12 0 13.0367 1.8707 10.7574 0.0000 3 12 0 6.0099 3.7142 5.9118 0.0000 4 12 0 27.8477 1.4823 26.8749 0.0000 5 12 0 13.2846 2.1087 11.7391 0.0000 6 12 0 0.0000 4.0838 0.6133 0.0000 7 12 0 7.8942 7.0507 1.3478 0.0000 1 13 0 9.6627 2.5081 -5.2618 0.0000 2 13 0 5.6696 3.8492 8.4809 0.0000 3 13 0 50.4959 1.4681 51.9130 0.0000 4 13 0 9.2729 4.1423 0.8844 0.0000 5 13 0 8.6674 3.1843 -4.6836 0.0000 6 13 0 18.3732 3.0831 16.7283 0.0000 0 14 0 17.9404 2.7799 14.6413 0.0000 1 14 0 0.0000 4.0676 2.1622 0.0000 2 14 0 24.5293 1.7728 -25.6350 0.0000 3 14 0 10.7203 3.3708 -9.9686 0.0000 4 14 0 22.8808 1.8660 20.2310 0.0000 1 15 0 41.7340 1.6826 -41.0289 0.0000 2 15 0 8.6709 2.8478 3.7029 0.0000 -12 1 1 15.4937 3.0310 14.9110 0.0000 -11 1 1 10.3632 3.3830 8.6827 0.0000 -10 1 1 0.0000 3.9800 5.8964 0.0000 -9 1 1 72.0430 1.5286 -73.6468 0.0000 -8 1 1 14.7784 2.0043 -13.9697 0.0000 -7 1 1 18.5999 1.6678 20.7590 0.0000 -6 1 1 27.3312 1.6128 -26.0255 0.0000 -5 1 1 79.9570 1.2987 -78.6819 0.0000 -4 1 1 43.3960 1.3956 41.9907 0.0000 -3 1 1 24.4476 1.4980 -23.5600 0.0000 -2 1 1 66.2574 1.2434 66.8779 0.0000 -1 1 1 77.0976 1.2215 78.4911 0.0000 0 1 1 7.5086 4.2644 -0.0742 0.0000 1 1 1 82.2275 1.1599 -83.9171 0.0000 2 1 1 39.1869 1.5241 -41.0744 0.0000 3 1 1 38.1742 1.4860 38.0608 0.0000 4 1 1 24.6567 1.4486 -22.9753 0.0000 5 1 1 79.6189 1.2707 79.4723 0.0000 6 1 1 16.0228 1.7382 15.5879 0.0000 7 1 1 13.1159 2.0459 -11.8422 0.0000 8 1 1 12.7210 2.2189 12.5441 0.0000 9 1 1 60.0409 1.6914 61.1604 0.0000 10 1 1 12.5718 2.8290 -8.8439 0.0000 11 1 1 11.3368 3.3829 -11.8547 0.0000 12 1 1 9.2306 4.3879 -11.2872 0.0000 -12 2 1 7.6855 5.7076 7.5901 0.0000 -11 2 1 11.5243 3.6022 -6.0627 0.0000 -10 2 1 2.3172 4.3864 -1.0208 0.0000 -9 2 1 23.6370 2.1482 24.0549 0.0000 -8 2 1 0.0000 4.1127 4.1104 0.0000 -7 2 1 18.9051 1.9690 -20.1195 0.0000 -6 2 1 9.0942 2.8534 12.2554 0.0000 -5 2 1 27.6780 1.6939 -29.0259 0.0000 -4 2 1 52.5390 1.6502 50.9560 0.0000 -3 2 1 51.7182 1.6658 50.8103 0.0000 -2 2 1 10.1548 3.1913 9.5966 0.0000 -1 2 1 59.8901 1.6012 60.8209 0.0000 0 2 1 40.9255 1.7747 -39.7881 0.0000 1 2 1 79.8979 1.4945 78.6806 0.0000 2 2 1 19.7883 1.9907 19.4740 0.0000 3 2 1 44.7173 1.7063 42.4936 0.0000 4 2 1 27.5770 1.7230 28.3877 0.0000 5 2 1 34.0007 1.6848 -33.5314 0.0000 6 2 1 6.9647 3.7435 -6.4525 0.0000 7 2 1 8.7014 3.4619 -7.7803 0.0000 8 2 1 0.0000 4.2307 -4.4393 0.0000 9 2 1 0.0000 4.1667 -0.0396 0.0000 10 2 1 7.2664 4.3369 -2.0610 0.0000 11 2 1 0.0000 4.5468 -5.9318 0.0000 -12 3 1 6.6085 5.8926 -0.8982 0.0000 -11 3 1 0.0000 5.1206 -1.1130 0.0000 -10 3 1 42.6081 2.1325 40.5289 0.0000 -9 3 1 44.2000 2.0505 43.0587 0.0000 -8 3 1 47.2606 1.9669 46.5618 0.0000 -7 3 1 32.6307 1.7979 -33.5841 0.0000 -6 3 1 46.3994 1.7557 47.3532 0.0000 -5 3 1 20.2764 1.7922 18.4172 0.0000 -4 3 1 10.5270 2.6576 -12.5736 0.0000 -3 3 1 39.3507 1.7643 39.0926 0.0000 -2 3 1 20.6501 2.0308 -21.8909 0.0000 -1 3 1 26.4561 1.8070 -28.2279 0.0000 0 3 1 10.3293 3.4804 9.1095 0.0000 1 3 1 17.7335 2.1137 16.2789 0.0000 2 3 1 11.1532 2.4965 -2.5093 0.0000 3 3 1 32.5337 1.7030 -33.5700 0.0000 4 3 1 10.9432 2.4637 9.6505 0.0000 5 3 1 7.3156 3.2871 -6.3119 0.0000 6 3 1 13.5859 2.3388 -15.2250 0.0000 7 3 1 25.0213 1.9535 24.0018 0.0000 8 3 1 48.6359 2.0287 -48.8415 0.0000 9 3 1 37.8692 2.2083 -38.3872 0.0000 10 3 1 24.7208 2.6479 -23.4581 0.0000 11 3 1 7.9826 5.9004 9.5140 0.0000 -12 4 1 71.8838 2.7423 71.8894 0.0000 -11 4 1 20.6116 2.9788 -19.0736 0.0000 -10 4 1 11.5012 3.7196 9.3222 0.0000 -9 4 1 40.5459 1.9412 -41.3355 0.0000 -8 4 1 69.6731 1.8385 -66.9635 0.0000 -7 4 1 34.2276 1.9064 33.8853 0.0000 -6 4 1 94.5167 1.6581 95.0553 0.0000 -5 4 1 73.3323 1.5910 71.5700 0.0000 -4 4 1 0.0000 3.9119 -3.3339 0.0000 -3 4 1 4.9519 4.1452 3.4228 0.0000 -2 4 1 79.9497 1.6047 -80.2854 0.0000 -1 4 1 7.0417 3.6670 -8.7639 0.0000 0 4 1 22.4843 1.7978 25.2952 0.0000 1 4 1 14.1420 2.1307 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5 1 10.4920 2.7143 -8.4115 0.0000 6 5 1 22.1184 2.0781 22.7655 0.0000 7 5 1 11.1130 3.0749 -0.3549 0.0000 8 5 1 41.7944 2.0412 43.9952 0.0000 9 5 1 0.0000 4.6730 7.7862 0.0000 10 5 1 3.9005 5.5404 -1.2385 0.0000 11 5 1 4.2938 5.6998 -9.2670 0.0000 -11 6 1 7.6505 6.0796 7.9075 0.0000 -10 6 1 29.9655 2.5656 32.1272 0.0000 -9 6 1 17.5268 2.5783 -15.0547 0.0000 -8 6 1 38.5535 1.9982 -36.9668 0.0000 -7 6 1 12.3857 2.9636 -11.0363 0.0000 -6 6 1 61.7158 1.8462 60.8714 0.0000 -5 6 1 25.9237 1.9054 26.2386 0.0000 -4 6 1 2.7418 3.8193 -0.8099 0.0000 -3 6 1 41.5471 1.7493 41.8691 0.0000 -2 6 1 53.8163 1.7067 -52.8211 0.0000 -1 6 1 0.0000 3.8310 -1.3297 0.0000 0 6 1 29.4772 1.9859 28.9826 0.0000 1 6 1 0.0000 3.9461 -1.4658 0.0000 2 6 1 51.0736 1.6308 -50.4882 0.0000 3 6 1 50.3408 1.7196 49.5712 0.0000 4 6 1 6.1746 4.2021 7.8810 0.0000 5 6 1 26.5849 1.9484 26.4173 0.0000 6 6 1 46.4704 1.9397 42.9540 0.0000 7 6 1 19.9268 2.3759 -16.6847 0.0000 8 6 1 41.7483 2.1979 -42.4858 0.0000 9 6 1 2.4303 5.2159 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