#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/83/2208375.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_2208375_Fobs loop_ _publ_author_name 'Cao, Rong' 'Hudock, Michael P.' 'Zhang, Yonghui' 'Wilson, Scott R.' 'Oldfield, Eric' _publ_section_title ; [2-(3-Fluoropyridinium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate ; _journal_coeditor_code LH6584 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1003 _journal_page_last o1005 _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 93.667 _cell_angle_gamma 90.000 _cell_length_a 6.1892 _cell_length_b 19.1693 _cell_length_c 9.3312 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7115 _[local]_cod_data_source_file lh6584Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 186.34 #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 1 0 0 36.6476 0.4040 -36.0176 0.0000 2 0 0 76.0338 0.7664 -72.4720 0.0000 3 0 0 61.5914 0.8147 58.9427 0.0000 4 0 0 12.1195 1.0976 12.4732 0.0000 5 0 0 49.9492 0.6578 51.2338 0.0000 6 0 0 48.5603 0.6892 -48.0280 0.0000 7 0 0 12.9139 0.6835 13.8242 0.0000 8 0 0 6.7989 0.9923 6.3299 0.0000 1 1 0 29.8765 0.2488 30.9925 0.0000 2 1 0 42.3341 0.2572 41.5243 0.0000 3 1 0 6.9361 0.3583 -7.1726 0.0000 4 1 0 3.5227 0.6216 -2.7850 0.0000 5 1 0 8.1500 0.4650 -8.9506 0.0000 6 1 0 3.7138 0.9730 -3.8604 0.0000 7 1 0 3.5584 0.8976 3.0914 0.0000 8 1 0 7.6073 0.6575 -7.6590 0.0000 0 2 0 120.0977 2.7544 117.1187 0.0000 1 2 0 57.4605 0.3721 -56.6289 0.0000 2 2 0 78.5915 0.3920 -76.7792 0.0000 3 2 0 24.8689 0.2803 22.6524 0.0000 4 2 0 16.5418 0.2905 15.4230 0.0000 5 2 0 25.7543 0.3790 25.9691 0.0000 6 2 0 4.5228 0.6670 -3.2894 0.0000 7 2 0 17.6708 0.4596 18.1554 0.0000 8 2 0 2.6879 1.2783 -1.5010 0.0000 1 3 0 121.8262 0.8500 -118.9787 0.0000 2 3 0 119.4363 0.6725 117.5973 0.0000 3 3 0 36.3877 0.2670 -34.9514 0.0000 4 3 0 20.4841 0.4134 21.9236 0.0000 5 3 0 31.4430 0.3957 -33.0542 0.0000 6 3 0 13.8967 0.4349 -13.8532 0.0000 7 3 0 43.5928 0.5001 43.9619 0.0000 8 3 0 10.5550 0.5821 -10.5780 0.0000 0 4 0 47.4764 0.7441 47.7656 0.0000 1 4 0 26.9401 0.2427 26.3218 0.0000 2 4 0 29.7801 0.2128 29.6069 0.0000 3 4 0 15.7665 0.1868 14.4817 0.0000 4 4 0 8.2412 0.3162 -7.2619 0.0000 5 4 0 10.2255 0.3607 -10.4019 0.0000 6 4 0 1.6896 1.4483 0.9586 0.0000 7 4 0 10.6328 0.5364 10.0570 0.0000 8 4 0 5.1097 0.8207 -4.7177 0.0000 1 5 0 44.1653 0.2748 -45.1279 0.0000 2 5 0 44.3499 0.3092 46.1214 0.0000 3 5 0 6.1770 0.2621 5.8443 0.0000 4 5 0 22.6238 0.2784 23.7604 0.0000 5 5 0 42.5171 0.3856 -44.1687 0.0000 6 5 0 25.2809 0.4266 -25.6797 0.0000 7 5 0 31.8503 0.4406 31.6472 0.0000 8 5 0 0.9535 1.4300 1.3862 0.0000 0 6 0 127.0403 1.1863 -123.7241 0.0000 1 6 0 16.6858 0.2802 16.7834 0.0000 2 6 0 5.6768 0.3057 6.4049 0.0000 3 6 0 5.6762 0.3012 -5.0034 0.0000 4 6 0 9.0326 0.2799 8.5131 0.0000 5 6 0 28.7589 0.3230 -29.1178 0.0000 6 6 0 16.0323 0.3542 15.6264 0.0000 7 6 0 7.6435 0.7732 -7.5497 0.0000 8 6 0 4.5502 0.8030 -5.0804 0.0000 1 7 0 48.5119 0.3322 45.5770 0.0000 2 7 0 8.0697 0.2793 -6.8271 0.0000 3 7 0 19.3532 0.2432 -18.5656 0.0000 4 7 0 33.6627 0.2674 34.9108 0.0000 5 7 0 19.0097 0.3503 -19.4446 0.0000 6 7 0 14.3595 0.3660 -14.2932 0.0000 7 7 0 15.4948 0.6455 14.8470 0.0000 8 7 0 2.8216 1.4091 2.5449 0.0000 0 8 0 144.6453 0.9937 -143.5652 0.0000 1 8 0 6.6686 0.2577 -6.4265 0.0000 2 8 0 17.2594 0.2397 17.1597 0.0000 3 8 0 3.3077 0.4335 -3.2975 0.0000 4 8 0 17.7683 0.3928 -17.8125 0.0000 5 8 0 39.6062 0.4276 -39.7796 0.0000 6 8 0 22.1921 0.3855 22.7115 0.0000 7 8 0 6.8580 0.7032 -5.6153 0.0000 8 8 0 6.4782 0.7567 -8.0704 0.0000 1 9 0 29.1888 0.2426 28.7853 0.0000 2 9 0 25.2094 0.2576 -23.5979 0.0000 3 9 0 7.4655 0.2830 -7.3762 0.0000 4 9 0 26.2792 0.3521 26.8881 0.0000 5 9 0 9.6944 0.3722 -9.4266 0.0000 6 9 0 15.4882 0.4344 -15.6613 0.0000 7 9 0 9.1628 0.6155 9.0677 0.0000 8 9 0 1.7670 1.5908 3.3414 0.0000 0 10 0 46.5197 0.4220 -48.4743 0.0000 1 10 0 7.4139 0.3759 -7.1714 0.0000 2 10 0 0.9677 0.9027 1.3200 0.0000 3 10 0 21.9471 0.2487 22.0647 0.0000 4 10 0 10.6639 0.4124 -9.9882 0.0000 5 10 0 34.8344 0.3540 -34.7833 0.0000 6 10 0 19.3694 0.3999 19.3266 0.0000 7 10 0 13.3112 0.4537 -13.2110 0.0000 8 10 0 7.6182 0.7138 -6.9113 0.0000 1 11 0 24.1210 0.3414 24.2010 0.0000 2 11 0 46.9066 0.4851 -47.2194 0.0000 3 11 0 3.4641 0.5539 -3.6132 0.0000 4 11 0 11.5877 0.4115 11.7381 0.0000 5 11 0 0.0000 1.1605 1.7772 0.0000 6 11 0 2.9145 0.8668 -2.7823 0.0000 7 11 0 5.7394 0.6369 -5.3394 0.0000 0 12 0 41.6260 0.4238 -44.1670 0.0000 1 12 0 1.4773 0.8363 0.8630 0.0000 2 12 0 22.3584 0.2893 -22.2354 0.0000 3 12 0 5.8547 0.5769 -6.6929 0.0000 4 12 0 3.4286 0.8387 -3.4438 0.0000 5 12 0 23.8090 0.6458 -24.2767 0.0000 6 12 0 18.1085 0.4218 18.3252 0.0000 7 12 0 16.1508 0.4560 -16.5520 0.0000 1 13 0 37.5256 0.2977 37.7771 0.0000 2 13 0 13.6624 0.3143 -13.9899 0.0000 3 13 0 10.8543 0.4087 10.0926 0.0000 4 13 0 9.3880 0.4530 -9.8670 0.0000 5 13 0 27.0000 0.4565 27.5941 0.0000 6 13 0 13.9925 0.4469 14.5042 0.0000 7 13 0 13.8535 0.4896 -13.6447 0.0000 0 14 0 3.6706 0.6767 1.9804 0.0000 1 14 0 4.4991 0.5077 4.4932 0.0000 2 14 0 2.4878 0.7086 3.1977 0.0000 3 14 0 7.4478 0.5230 8.5677 0.0000 4 14 0 2.4789 1.1672 -2.0821 0.0000 5 14 0 2.8931 1.0805 4.1902 0.0000 6 14 0 12.4953 0.4159 12.7475 0.0000 7 14 0 3.5532 0.9483 -4.2180 0.0000 1 15 0 34.2478 0.3298 34.8545 0.0000 2 15 0 36.1582 0.3752 -37.0905 0.0000 3 15 0 11.4981 0.4357 -11.4325 0.0000 4 15 0 35.9040 0.4319 -35.1061 0.0000 5 15 0 23.3749 0.4799 23.9128 0.0000 6 15 0 17.2346 0.4383 17.7422 0.0000 7 15 0 20.9619 0.4593 -20.0342 0.0000 0 16 0 24.0155 0.6341 23.9622 0.0000 1 16 0 7.3746 0.4105 -6.6568 0.0000 2 16 0 10.5643 0.6869 10.5118 0.0000 3 16 0 2.0500 1.2938 -3.3546 0.0000 4 16 0 11.8515 0.5417 -12.9472 0.0000 5 16 0 13.1289 0.5819 13.0093 0.0000 6 16 0 9.3841 0.4915 -9.0009 0.0000 1 17 0 25.5926 0.3610 26.3961 0.0000 2 17 0 2.8955 0.7684 -2.4016 0.0000 3 17 0 9.8610 0.4937 10.1939 0.0000 4 17 0 0.0000 1.3583 -2.5400 0.0000 5 17 0 19.8409 0.5143 19.6198 0.0000 6 17 0 5.9983 0.5952 5.9739 0.0000 0 18 0 46.6729 0.5933 45.9945 0.0000 1 18 0 5.8623 0.5345 -6.3370 0.0000 2 18 0 0.0000 1.3427 1.0390 0.0000 3 18 0 6.1214 0.5974 -6.2831 0.0000 4 18 0 9.0889 0.5541 9.3908 0.0000 5 18 0 33.3639 0.6000 33.6620 0.0000 6 18 0 18.1686 0.4270 -18.0123 0.0000 1 19 0 9.6997 0.5010 -9.9338 0.0000 2 19 0 2.3386 1.2800 0.0949 0.0000 3 19 0 8.7732 0.6224 -9.0882 0.0000 4 19 0 2.7768 1.2305 -2.2350 0.0000 5 19 0 2.9637 1.4282 -3.2900 0.0000 6 19 0 4.2607 1.1630 -4.0612 0.0000 0 20 0 48.0646 0.7396 48.2605 0.0000 1 20 0 0.0000 1.3125 -0.4497 0.0000 2 20 0 13.5911 0.6302 -12.9469 0.0000 3 20 0 5.8322 0.7325 -5.3580 0.0000 4 20 0 15.8200 0.5599 15.6803 0.0000 5 20 0 19.6049 0.7471 19.3529 0.0000 1 21 0 10.3283 0.8089 -9.3743 0.0000 2 21 0 8.5858 0.6364 8.2351 0.0000 3 21 0 1.0458 1.5091 0.2118 0.0000 4 21 0 14.3914 0.7955 14.9170 0.0000 5 21 0 17.2810 0.6599 -15.7498 0.0000 0 22 0 11.8478 0.8309 10.7535 0.0000 1 22 0 1.2667 1.5351 1.8096 0.0000 2 22 0 0.0000 1.4885 -0.8176 0.0000 3 22 0 5.5099 0.8934 -5.9179 0.0000 4 22 0 6.3604 1.1934 6.6519 0.0000 5 22 0 6.0244 1.9601 5.3740 0.0000 1 23 0 22.2680 0.5345 -22.3445 0.0000 2 23 0 2.5360 1.4332 3.2832 0.0000 3 23 0 17.3577 0.5824 17.5019 0.0000 4 23 0 12.1830 0.7494 13.1270 0.0000 0 24 0 0.0000 1.7139 -0.8550 0.0000 1 24 0 1.9182 1.8230 1.6176 0.0000 2 24 0 4.7424 0.9441 -4.3898 0.0000 3 24 0 0.6928 1.6378 1.4956 0.0000 1 25 0 11.1357 1.2246 -10.4090 0.0000 2 25 0 1.9493 1.7218 3.6529 0.0000 3 25 0 1.7539 1.7320 -2.9815 0.0000 0 26 0 11.1580 1.3976 -9.6446 0.0000 1 26 0 7.6051 0.9072 -7.3366 0.0000 2 26 0 2.9234 2.0942 3.9474 0.0000 -8 1 1 25.6829 0.5073 25.2938 0.0000 -7 1 1 2.9181 1.0467 0.5632 0.0000 -6 1 1 13.5990 0.4477 -14.7811 0.0000 -5 1 1 22.6420 0.4627 -20.9547 0.0000 -4 1 1 25.0820 0.2594 25.3646 0.0000 -3 1 1 94.0662 0.4474 94.0675 0.0000 -2 1 1 65.7356 0.3769 -65.8375 0.0000 -1 1 1 42.2556 0.3349 -42.3660 0.0000 0 1 1 7.6777 0.1519 -6.7899 0.0000 1 1 1 77.0144 0.5558 77.6190 0.0000 2 1 1 96.7079 0.4778 94.3009 0.0000 3 1 1 53.8116 0.3221 -54.3038 0.0000 4 1 1 6.7337 0.3452 6.7474 0.0000 5 1 1 28.5714 0.4054 27.9606 0.0000 6 1 1 17.8968 0.3965 19.1736 0.0000 7 1 1 18.8663 0.5197 -19.3194 0.0000 8 1 1 12.7608 0.5201 -12.3146 0.0000 -8 2 1 18.6247 0.5257 19.1680 0.0000 -7 2 1 4.8279 0.7749 3.8581 0.0000 -6 2 1 3.0396 0.8844 -3.7585 0.0000 -5 2 1 19.8066 0.3900 -19.2545 0.0000 -4 2 1 57.7384 0.3224 56.9799 0.0000 -3 2 1 14.3094 0.2046 13.3396 0.0000 -2 2 1 7.1295 0.2069 6.8183 0.0000 -1 2 1 26.6959 0.2339 25.9695 0.0000 0 2 1 35.5728 0.2475 -35.7472 0.0000 1 2 1 45.8624 0.2607 45.5793 0.0000 2 2 1 27.6808 0.1855 -28.6178 0.0000 3 2 1 4.8341 0.2944 5.4016 0.0000 4 2 1 24.8243 0.2912 25.1732 0.0000 5 2 1 6.2717 0.4609 6.5098 0.0000 6 2 1 7.6178 0.4892 7.9120 0.0000 7 2 1 17.4534 0.4406 -17.4599 0.0000 8 2 1 18.3704 0.5410 18.4570 0.0000 -8 3 1 7.5309 0.6808 6.8243 0.0000 -7 3 1 0.0000 1.4269 -0.5320 0.0000 -6 3 1 1.1629 1.3025 -2.1992 0.0000 -5 3 1 1.9365 0.9681 -0.2516 0.0000 -4 3 1 7.4873 0.2995 7.0549 0.0000 -3 3 1 37.8979 0.2445 38.0815 0.0000 -2 3 1 2.6312 0.4305 -3.3709 0.0000 -1 3 1 1.5008 0.6844 -1.4466 0.0000 0 3 1 34.7682 0.2862 -34.6606 0.0000 1 3 1 13.7366 0.1781 -13.0331 0.0000 2 3 1 27.0587 0.1923 26.3287 0.0000 3 3 1 33.8559 0.2437 -33.5420 0.0000 4 3 1 0.0000 0.8977 -0.7928 0.0000 5 3 1 5.3263 0.4980 4.7283 0.0000 6 3 1 7.2127 0.6254 -6.5483 0.0000 7 3 1 1.3501 1.3881 -2.3090 0.0000 8 3 1 4.1487 0.8641 2.8697 0.0000 -8 4 1 28.1933 0.4587 28.9012 0.0000 -7 4 1 24.7915 0.4707 -25.2339 0.0000 -6 4 1 5.8970 0.6209 -6.6080 0.0000 -5 4 1 13.1882 0.3435 -12.3078 0.0000 -4 4 1 43.3916 0.2977 43.6463 0.0000 -3 4 1 5.4723 0.2623 -6.1624 0.0000 -2 4 1 27.5467 0.2338 -27.4595 0.0000 -1 4 1 95.2076 0.5041 94.0052 0.0000 0 4 1 0.0000 0.8274 -1.4170 0.0000 1 4 1 19.0449 0.1908 19.8754 0.0000 2 4 1 0.6932 0.8864 -0.1310 0.0000 3 4 1 11.6518 0.2030 11.8112 0.0000 4 4 1 46.4276 0.3254 46.7974 0.0000 5 4 1 21.7106 0.3626 22.2102 0.0000 6 4 1 3.2445 0.8150 -4.3825 0.0000 7 4 1 32.1078 0.4524 -32.5476 0.0000 8 4 1 25.3449 0.4755 25.3263 0.0000 -8 5 1 4.5018 0.8225 4.9521 0.0000 -7 5 1 1.7028 1.4191 1.7962 0.0000 -6 5 1 9.7667 0.4447 -10.4019 0.0000 -5 5 1 15.4415 0.3302 15.0032 0.0000 -4 5 1 5.0442 0.3368 -4.6725 0.0000 -3 5 1 44.6883 0.2741 -42.3534 0.0000 -2 5 1 19.1702 0.2119 19.3074 0.0000 -1 5 1 45.7189 0.2928 44.1665 0.0000 0 5 1 19.0764 0.2017 19.7183 0.0000 1 5 1 17.6269 0.2461 -16.8554 0.0000 2 5 1 19.4420 0.2327 19.6996 0.0000 3 5 1 35.4237 0.2264 33.5802 0.0000 4 5 1 9.7998 0.2634 9.9016 0.0000 5 5 1 6.5098 0.4049 7.0502 0.0000 6 5 1 8.9779 0.4796 -8.9012 0.0000 7 5 1 0.7031 1.2892 1.7485 0.0000 8 5 1 9.8133 0.5258 9.6355 0.0000 -8 6 1 20.1778 0.4692 20.5582 0.0000 -7 6 1 16.4039 0.4573 -16.3445 0.0000 -6 6 1 7.6148 0.4494 7.2166 0.0000 -5 6 1 7.0398 0.3868 6.7126 0.0000 -4 6 1 51.1901 0.4130 50.3504 0.0000 -3 6 1 11.4715 0.2649 11.6723 0.0000 -2 6 1 8.3570 0.2513 -8.5249 0.0000 -1 6 1 97.1271 0.5189 95.0868 0.0000 0 6 1 31.7949 0.2364 31.6136 0.0000 1 6 1 12.3407 0.2157 -11.6667 0.0000 2 6 1 21.8728 0.2188 -21.9075 0.0000 3 6 1 9.4018 0.2343 9.6914 0.0000 4 6 1 39.9972 0.2776 40.3809 0.0000 5 6 1 4.5811 0.4312 4.8593 0.0000 6 6 1 2.0504 1.3045 2.4617 0.0000 7 6 1 22.3088 0.4005 -22.5732 0.0000 8 6 1 16.9470 0.8371 16.8621 0.0000 -8 7 1 12.7191 0.7359 -12.7805 0.0000 -7 7 1 2.4091 1.3254 2.9002 0.0000 -6 7 1 10.4072 0.4044 10.4423 0.0000 -5 7 1 3.2825 0.6488 3.3280 0.0000 -4 7 1 4.8375 0.3911 3.9802 0.0000 -3 7 1 59.9994 0.4339 -60.1843 0.0000 -2 7 1 16.8228 0.2268 16.2282 0.0000 -1 7 1 28.9768 0.2287 27.6100 0.0000 0 7 1 61.3461 0.3582 -59.4835 0.0000 1 7 1 34.7258 0.2535 -34.0515 0.0000 2 7 1 37.2207 0.3162 -37.8471 0.0000 3 7 1 22.6066 0.2646 -20.4645 0.0000 4 7 1 6.8055 0.3268 -6.7360 0.0000 5 7 1 5.3426 0.4592 -4.8242 0.0000 6 7 1 15.5075 0.4422 -16.4415 0.0000 7 7 1 4.5936 0.7801 4.2121 0.0000 8 7 1 9.5982 0.6028 9.6255 0.0000 -8 8 1 0.0000 1.5525 0.0983 0.0000 -7 8 1 13.1952 0.5530 -13.4099 0.0000 -6 8 1 15.3075 0.4350 15.9552 0.0000 -5 8 1 6.9424 0.4415 -7.0032 0.0000 -4 8 1 2.5351 0.7790 2.3695 0.0000 -3 8 1 11.4997 0.2631 -11.3766 0.0000 -2 8 1 6.6786 0.2824 -7.0275 0.0000 -1 8 1 28.8052 0.2516 28.6511 0.0000 0 8 1 32.2068 0.2416 -30.1466 0.0000 1 8 1 8.9639 0.3393 -8.5941 0.0000 2 8 1 5.4181 0.3045 -6.2906 0.0000 3 8 1 25.6415 0.2414 25.3203 0.0000 4 8 1 12.4652 0.3049 12.5559 0.0000 5 8 1 1.2552 1.1348 -1.2687 0.0000 6 8 1 18.4416 0.3670 19.1871 0.0000 7 8 1 13.2422 0.5231 -12.7601 0.0000 8 8 1 3.4812 1.0463 2.0979 0.0000 -8 9 1 22.9047 0.5310 -22.8590 0.0000 -7 9 1 0.0000 1.3472 -1.3177 0.0000 -6 9 1 12.4834 0.4403 13.0588 0.0000 -5 9 1 4.4347 0.5207 4.3491 0.0000 -4 9 1 7.9487 0.4362 -8.0183 0.0000 -3 9 1 66.1922 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