#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208376.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_2208376_Fobs loop_ _publ_author_name 'Zhang, Yonghui' 'Cao, Rong' 'Hudock, Michael P.' 'Wilson, Scott R.' 'Oldfield, Eric' _publ_section_title ; [2-(Dimethylsulfonio)-1-hydroxy-1-phosphonoethyl]phosphonate monohydrate ; _journal_coeditor_code LH6585 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1006 _journal_page_last o1008 _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 101.653 _cell_angle_gamma 90.000 _cell_length_a 7.1107 _cell_length_b 10.2149 _cell_length_c 15.1091 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.6004 _[local]_cod_data_source_file lh6585Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fa68e_m in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 128.20 #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 98.3077 0.7328 101.4572 0.0000 2 0 0 125.4220 0.6967 -128.1971 0.0000 3 0 0 52.7044 0.2831 -50.0281 0.0000 4 0 0 52.5368 0.2734 -53.1229 0.0000 5 0 0 84.8721 0.5234 -88.3492 0.0000 6 0 0 10.2615 0.1784 -10.1933 0.0000 7 0 0 11.4479 0.2410 10.4682 0.0000 8 0 0 6.5224 0.4058 6.5131 0.0000 9 0 0 41.5877 0.5271 41.8931 0.0000 10 0 0 32.3593 0.4911 32.6198 0.0000 11 0 0 3.9826 1.3525 -4.2800 0.0000 1 1 0 5.6358 0.0627 -3.9839 0.0000 2 1 0 6.7235 0.0972 6.4036 0.0000 3 1 0 3.2458 0.1018 4.8037 0.0000 4 1 0 17.9118 0.1127 -18.4286 0.0000 5 1 0 32.3389 0.1800 -32.0566 0.0000 6 1 0 1.9193 0.2173 1.5872 0.0000 7 1 0 2.2270 0.3857 -2.1606 0.0000 8 1 0 6.3462 0.2444 6.3940 0.0000 9 1 0 7.5290 0.2654 7.1473 0.0000 10 1 0 5.4415 0.3966 5.2580 0.0000 11 1 0 3.2731 0.6016 3.2239 0.0000 0 2 0 87.9985 0.6724 89.5836 0.0000 1 2 0 14.9602 0.0997 -14.9702 0.0000 2 2 0 23.4554 0.1200 -23.0273 0.0000 3 2 0 13.7350 0.1010 14.3079 0.0000 4 2 0 12.0947 0.0994 10.8029 0.0000 5 2 0 34.2713 0.1460 -35.1906 0.0000 6 2 0 2.3621 0.2139 -2.9390 0.0000 7 2 0 17.6076 0.2970 17.3673 0.0000 8 2 0 7.0439 0.2632 -7.1123 0.0000 9 2 0 0.8393 0.8279 0.7301 0.0000 10 2 0 14.5935 0.3454 14.8890 0.0000 11 2 0 0.0000 1.0622 -0.3396 0.0000 1 3 0 21.8275 0.1018 -20.7090 0.0000 2 3 0 61.5579 0.2590 -61.0891 0.0000 3 3 0 34.3329 0.1558 -35.2137 0.0000 4 3 0 3.7663 0.1281 3.5498 0.0000 5 3 0 13.6022 0.1162 -14.0534 0.0000 6 3 0 36.1153 0.2180 35.6523 0.0000 7 3 0 12.4274 0.2214 12.7512 0.0000 8 3 0 4.7295 0.3087 4.3409 0.0000 9 3 0 0.0000 0.7665 0.9559 0.0000 10 3 0 0.0000 0.8227 0.3773 0.0000 11 3 0 12.5474 0.5005 -11.9679 0.0000 0 4 0 112.4654 0.6303 -111.7368 0.0000 1 4 0 27.8707 0.1301 -27.3043 0.0000 2 4 0 9.7614 0.0958 8.7430 0.0000 3 4 0 43.4665 0.1886 44.2418 0.0000 4 4 0 28.0923 0.1457 28.1318 0.0000 5 4 0 8.7657 0.1232 -9.0821 0.0000 6 4 0 5.3618 0.1954 5.1581 0.0000 7 4 0 19.8769 0.2340 20.4951 0.0000 8 4 0 16.1333 0.2424 -16.5429 0.0000 9 4 0 23.8301 0.2478 -23.8375 0.0000 10 4 0 5.0457 0.3346 5.2999 0.0000 11 4 0 0.0000 1.2107 -0.0543 0.0000 1 5 0 19.8750 0.1070 -19.8556 0.0000 2 5 0 27.9679 0.1368 -28.7614 0.0000 3 5 0 49.8355 0.2125 -50.2690 0.0000 4 5 0 16.3935 0.1214 -16.2773 0.0000 5 5 0 23.8890 0.1453 24.0370 0.0000 6 5 0 46.0393 0.2707 46.9756 0.0000 7 5 0 8.7722 0.2407 8.5674 0.0000 8 5 0 4.6072 0.3246 -4.4282 0.0000 9 5 0 3.5567 0.4237 -2.7955 0.0000 10 5 0 1.0818 1.1138 -2.6424 0.0000 11 5 0 15.3259 0.4382 -14.5903 0.0000 0 6 0 22.2412 0.1710 23.2882 0.0000 1 6 0 17.5425 0.1074 16.4746 0.0000 2 6 0 37.7077 0.1710 -37.1132 0.0000 3 6 0 10.6794 0.1116 11.7878 0.0000 4 6 0 4.6857 0.1336 4.1698 0.0000 5 6 0 10.7109 0.1497 -10.5102 0.0000 6 6 0 2.7775 0.2879 2.8950 0.0000 7 6 0 11.2525 0.2331 11.1823 0.0000 8 6 0 6.8044 0.3325 -6.7655 0.0000 9 6 0 5.6979 0.4410 -6.0311 0.0000 10 6 0 9.2295 0.5080 9.3393 0.0000 1 7 0 6.5523 0.1122 5.6490 0.0000 2 7 0 66.2202 0.2724 66.1533 0.0000 3 7 0 17.5992 0.1254 17.6800 0.0000 4 7 0 49.6733 0.2284 -50.3738 0.0000 5 7 0 6.8342 0.1865 -6.7277 0.0000 6 7 0 1.6130 0.5039 2.3425 0.0000 7 7 0 20.6831 0.2672 -20.9265 0.0000 8 7 0 13.7739 0.3424 -14.2521 0.0000 9 7 0 12.7967 0.3723 12.5523 0.0000 10 7 0 13.5512 0.5076 13.2445 0.0000 0 8 0 29.2007 0.2121 -29.8044 0.0000 1 8 0 31.2768 0.1521 -32.1184 0.0000 2 8 0 26.0416 0.1447 -25.7561 0.0000 3 8 0 23.0625 0.1413 24.0681 0.0000 4 8 0 29.5838 0.1964 30.3448 0.0000 5 8 0 22.4241 0.2532 22.6411 0.0000 6 8 0 11.0263 0.2555 10.9668 0.0000 7 8 0 1.2851 1.1356 1.2987 0.0000 8 8 0 9.1967 0.4215 -9.2072 0.0000 9 8 0 13.7739 0.5022 -13.1465 0.0000 10 8 0 4.4768 0.8363 -4.4192 0.0000 1 9 0 0.0000 0.5023 0.3520 0.0000 2 9 0 48.5787 0.2408 48.3612 0.0000 3 9 0 52.0394 0.2947 53.0061 0.0000 4 9 0 13.5657 0.1732 -14.3507 0.0000 5 9 0 13.2831 0.2276 -13.1026 0.0000 6 9 0 10.6539 0.4197 -10.3887 0.0000 7 9 0 19.3478 0.5537 -19.6304 0.0000 8 9 0 20.9454 0.4598 -20.8169 0.0000 9 9 0 12.6170 0.5152 12.8507 0.0000 0 10 0 18.4711 0.2186 -18.7212 0.0000 1 10 0 20.6262 0.1597 -20.7098 0.0000 2 10 0 7.9014 0.1645 8.1964 0.0000 3 10 0 19.9538 0.2682 20.1159 0.0000 4 10 0 0.8068 0.7908 1.0542 0.0000 5 10 0 4.1283 0.4156 -3.4138 0.0000 6 10 0 9.5398 0.3399 9.0799 0.0000 7 10 0 4.5219 0.6016 5.0497 0.0000 8 10 0 6.7891 0.5983 -6.0795 0.0000 9 10 0 8.0450 0.5972 -7.6105 0.0000 1 11 0 18.4094 0.2146 -17.9143 0.0000 2 11 0 9.0808 0.2373 9.1436 0.0000 3 11 0 31.0696 0.2845 31.2964 0.0000 4 11 0 3.4256 0.4923 2.8821 0.0000 5 11 0 0.4648 1.1783 -0.0141 0.0000 6 11 0 2.6572 0.8064 1.9757 0.0000 7 11 0 13.7186 0.4705 -13.1111 0.0000 8 11 0 14.4482 0.5336 -13.8220 0.0000 0 12 0 31.9387 0.4698 31.7717 0.0000 1 12 0 20.8889 0.2619 20.7771 0.0000 2 12 0 12.9155 0.2891 12.4373 0.0000 3 12 0 16.1662 0.3305 -15.8892 0.0000 4 12 0 27.3361 0.5591 -27.0161 0.0000 5 12 0 25.3965 0.7481 -25.9905 0.0000 6 12 0 5.4780 0.6044 -5.1807 0.0000 7 12 0 9.7684 0.5343 9.6882 0.0000 8 12 0 8.9227 0.5956 8.8520 0.0000 1 13 0 8.1820 0.4376 -7.4083 0.0000 2 13 0 13.4902 0.4072 13.3480 0.0000 3 13 0 12.4503 0.4180 12.1589 0.0000 4 13 0 9.7124 0.6288 -9.0373 0.0000 5 13 0 6.5628 0.5583 -6.2198 0.0000 6 13 0 5.1138 0.6919 5.5009 0.0000 7 13 0 9.5411 0.5723 -9.1197 0.0000 0 14 0 1.7235 1.3915 3.1761 0.0000 1 14 0 6.4735 0.5175 5.7509 0.0000 2 14 0 4.5372 0.8708 3.6806 0.0000 3 14 0 9.9547 0.4665 -9.6903 0.0000 4 14 0 0.5912 1.3318 -0.0513 0.0000 5 14 0 0.0000 1.3663 -1.2670 0.0000 6 14 0 6.5135 0.6730 -6.2933 0.0000 1 15 0 14.2267 0.4514 -14.6875 0.0000 2 15 0 0.0000 1.2874 1.2960 0.0000 3 15 0 0.7318 1.3864 -0.3217 0.0000 4 15 0 7.9019 0.5790 -7.9463 0.0000 5 15 0 1.3928 1.4640 -0.5168 0.0000 0 16 0 11.2975 0.7346 -11.4933 0.0000 1 16 0 2.8713 1.1168 -1.9476 0.0000 2 16 0 3.4676 1.5551 3.9592 0.0000 3 16 0 3.2725 1.0519 1.6136 0.0000 -11 1 1 2.2353 0.7781 -2.6270 0.0000 -10 1 1 14.2425 0.3047 13.8294 0.0000 -9 1 1 2.7963 0.4801 2.8090 0.0000 -8 1 1 28.5010 0.2435 -28.5795 0.0000 -7 1 1 31.6353 0.2825 -31.6295 0.0000 -6 1 1 37.6836 0.1680 38.9000 0.0000 -5 1 1 5.1158 0.1145 5.6308 0.0000 -4 1 1 7.5129 0.0913 -6.7577 0.0000 -3 1 1 16.2284 0.0992 16.6591 0.0000 -2 1 1 34.6664 0.1503 33.8393 0.0000 -1 1 1 78.1208 0.6248 -79.4284 0.0000 0 1 1 3.7443 0.0891 0.9872 0.0000 1 1 1 6.7146 0.0648 -7.1269 0.0000 2 1 1 72.9189 0.2769 -72.3018 0.0000 3 1 1 24.7615 0.1243 23.9194 0.0000 4 1 1 37.8841 0.1643 38.3990 0.0000 5 1 1 15.7796 0.1141 16.8589 0.0000 6 1 1 2.1148 0.3208 -1.7759 0.0000 7 1 1 25.9487 0.2098 26.1446 0.0000 8 1 1 6.2400 0.2322 -6.4756 0.0000 9 1 1 22.6966 0.2458 -22.4178 0.0000 10 1 1 13.0144 0.3104 -13.0907 0.0000 11 1 1 10.1458 0.3928 10.0970 0.0000 -11 2 1 22.2981 0.3938 21.4554 0.0000 -10 2 1 9.2384 0.3808 9.6996 0.0000 -9 2 1 25.4837 0.3194 -25.8218 0.0000 -8 2 1 32.1606 0.2558 -32.6550 0.0000 -7 2 1 7.1347 0.2679 -7.0859 0.0000 -6 2 1 19.1467 0.1717 -18.7076 0.0000 -5 2 1 19.7125 0.1230 18.9022 0.0000 -4 2 1 65.4216 0.3207 65.8942 0.0000 -3 2 1 4.7400 0.0905 5.6269 0.0000 -2 2 1 33.8414 0.1560 32.4999 0.0000 -1 2 1 3.1051 0.0813 -1.7576 0.0000 0 2 1 63.1359 0.4712 -64.5712 0.0000 1 2 1 101.3889 0.3759 -100.5594 0.0000 2 2 1 6.5877 0.0798 -6.1262 0.0000 3 2 1 8.9122 0.0994 -7.4551 0.0000 4 2 1 41.2055 0.1824 39.8804 0.0000 5 2 1 35.9036 0.1551 36.4704 0.0000 6 2 1 38.1398 0.2130 39.0423 0.0000 7 2 1 1.8167 0.4932 2.0610 0.0000 8 2 1 26.3017 0.2653 -26.2309 0.0000 9 2 1 14.6473 0.2352 -14.7609 0.0000 10 2 1 13.4665 0.2515 -13.1582 0.0000 11 2 1 8.5575 0.3810 -8.8222 0.0000 -11 3 1 8.0740 0.4646 -7.9573 0.0000 -10 3 1 13.7679 0.3074 13.7421 0.0000 -9 3 1 20.8178 0.2548 20.8073 0.0000 -8 3 1 6.5356 0.2438 6.4547 0.0000 -7 3 1 13.9139 0.2006 14.0987 0.0000 -6 3 1 14.1657 0.1457 13.2394 0.0000 -5 3 1 32.5110 0.1556 -33.3846 0.0000 -4 3 1 55.1434 0.2218 -54.0101 0.0000 -3 3 1 17.6986 0.1071 -16.0439 0.0000 -2 3 1 13.4901 0.0923 15.0451 0.0000 -1 3 1 10.8825 0.0771 -9.1968 0.0000 0 3 1 2.1948 0.1076 -1.1998 0.0000 1 3 1 46.4253 0.1896 47.5448 0.0000 2 3 1 8.1561 0.0873 -8.8757 0.0000 3 3 1 23.0569 0.1134 -24.7874 0.0000 4 3 1 40.1088 0.1678 39.7617 0.0000 5 3 1 3.3662 0.1450 -3.7469 0.0000 6 3 1 40.6425 0.2620 -40.8741 0.0000 7 3 1 19.1706 0.2317 19.6358 0.0000 8 3 1 30.1047 0.2794 30.7091 0.0000 9 3 1 2.3510 0.5137 -2.9264 0.0000 10 3 1 1.4373 0.7685 -1.3186 0.0000 11 3 1 3.3886 0.7268 -2.6395 0.0000 -11 4 1 0.0000 1.1924 0.7488 0.0000 -10 4 1 3.9612 0.5608 -3.8817 0.0000 -9 4 1 9.8954 0.2411 -9.5458 0.0000 -8 4 1 10.6884 0.2445 -10.8213 0.0000 -7 4 1 6.5286 0.2251 6.6082 0.0000 -6 4 1 4.9363 0.1849 5.6967 0.0000 -5 4 1 15.4840 0.1234 15.4303 0.0000 -4 4 1 18.7913 0.1212 18.7331 0.0000 -3 4 1 44.4152 0.1909 -42.2718 0.0000 -2 4 1 54.2079 0.2242 -54.6022 0.0000 -1 4 1 27.1533 0.1220 -28.6074 0.0000 0 4 1 78.8013 0.3213 77.7424 0.0000 1 4 1 5.4253 0.0855 5.8569 0.0000 2 4 1 9.6977 0.0957 8.9959 0.0000 3 4 1 43.1105 0.1877 44.4592 0.0000 4 4 1 57.6070 0.2426 58.3429 0.0000 5 4 1 11.5153 0.1240 -11.6076 0.0000 6 4 1 16.3730 0.2176 -15.8733 0.0000 7 4 1 31.4357 0.2737 -31.6180 0.0000 8 4 1 38.2263 0.3122 -38.3857 0.0000 9 4 1 0.0000 0.8248 -0.0087 0.0000 10 4 1 15.0680 0.2543 14.8852 0.0000 11 4 1 5.7262 0.5423 5.4690 0.0000 -11 5 1 17.1532 0.4279 -17.1001 0.0000 -10 5 1 7.5390 0.4282 -7.3391 0.0000 -9 5 1 5.2757 0.4435 -5.3212 0.0000 -8 5 1 25.3625 0.2637 -25.6047 0.0000 -7 5 1 26.0568 0.2339 26.4919 0.0000 -6 5 1 36.5550 0.2839 36.7829 0.0000 -5 5 1 0.5182 0.4917 -0.8029 0.0000 -4 5 1 10.9438 0.1181 -10.7141 0.0000 -3 5 1 26.9201 0.1337 28.1049 0.0000 -2 5 1 37.0056 0.1649 -36.3167 0.0000 -1 5 1 19.8116 0.1064 -20.5081 0.0000 0 5 1 8.9300 0.0995 8.6399 0.0000 1 5 1 14.6825 0.0958 13.7239 0.0000 2 5 1 10.9232 0.0986 10.3000 0.0000 3 5 1 12.5101 0.1089 12.9667 0.0000 4 5 1 33.5174 0.1723 33.6212 0.0000 5 5 1 24.4239 0.1525 -24.9829 0.0000 6 5 1 34.3634 0.3069 -34.3885 0.0000 7 5 1 10.9221 0.2334 -11.0168 0.0000 8 5 1 1.7335 0.5911 1.0749 0.0000 9 5 1 10.3625 0.2771 -10.1367 0.0000 10 5 1 15.4296 0.3792 15.3171 0.0000 -10 6 1 5.2064 0.5235 4.5468 0.0000 -9 6 1 2.1456 0.7320 -1.2860 0.0000 -8 6 1 7.1498 0.2751 -7.3613 0.0000 -7 6 1 1.4252 0.5855 1.0950 0.0000 -6 6 1 7.0042 0.1955 -6.1476 0.0000 -5 6 1 6.4846 0.1650 -6.5296 0.0000 -4 6 1 37.4688 0.1725 38.3414 0.0000 -3 6 1 13.2364 0.1118 14.7896 0.0000 -2 6 1 57.0495 0.2371 -56.6625 0.0000 -1 6 1 9.8858 0.0958 -9.0396 0.0000 0 6 1 42.5761 0.1841 40.8933 0.0000 1 6 1 24.1105 0.1232 -24.9921 0.0000 2 6 1 9.7623 0.1045 -9.2618 0.0000 3 6 1 25.8034 0.1452 26.0730 0.0000 4 6 1 3.9629 0.1664 4.4480 0.0000 5 6 1 4.0585 0.1979 -3.9390 0.0000 6 6 1 6.3184 0.2883 6.6621 0.0000 7 6 1 4.0899 0.3211 -4.0806 0.0000 8 6 1 10.6250 0.2597 -10.7800 0.0000 9 6 1 3.2173 0.4496 -3.4230 0.0000 10 6 1 3.3144 0.9237 3.8028 0.0000 -10 7 1 8.7148 0.4822 -8.9774 0.0000 -9 7 1 4.5921 0.5006 -4.0194 0.0000 -8 7 1 16.9488 0.5687 -17.1304 0.0000 -7 7 1 11.4077 0.2345 11.5399 0.0000 -6 7 1 22.9460 0.2211 23.1019 0.0000 -5 7 1 15.4022 0.1705 15.9466 0.0000 -4 7 1 2.4765 0.1992 -1.2672 0.0000 -3 7 1 19.5333 0.1280 19.6862 0.0000 -2 7 1 28.1847 0.1452 -29.3635 0.0000 -1 7 1 39.9292 0.1811 -41.5730 0.0000 0 7 1 2.3395 0.1599 3.2872 0.0000 1 7 1 29.6498 0.1431 30.8313 0.0000 2 7 1 18.3751 0.1223 17.6605 0.0000 3 7 1 16.8639 0.1247 17.0989 0.0000 4 7 1 14.8189 0.1372 14.8050 0.0000 5 7 1 27.6950 0.2059 -27.9251 0.0000 6 7 1 15.0175 0.2533 -14.7149 0.0000 7 7 1 8.7043 0.3210 -8.7552 0.0000 8 7 1 12.2143 0.2568 -12.2557 0.0000 9 7 1 13.2349 0.3710 -13.2626 0.0000 10 7 1 19.1111 0.7057 18.2174 0.0000 -10 8 1 14.6210 1.1602 14.2466 0.0000 -9 8 1 5.9313 0.4815 -5.3523 0.0000 -8 8 1 5.4597 0.4439 -5.3844 0.0000 -7 8 1 2.4854 0.6247 2.9211 0.0000 -6 8 1 13.8576 0.2692 -13.7556 0.0000 -5 8 1 29.8392 0.2628 -29.6677 0.0000 -4 8 1 15.3628 0.1583 15.8300 0.0000 -3 8 1 43.0545 0.1977 42.6936 0.0000 -2 8 1 5.4331 0.1280 -5.1969 0.0000 -1 8 1 15.4395 0.1150 15.8394 0.0000 0 8 1 7.5703 0.1156 7.3291 0.0000 1 8 1 26.9933 0.1406 -27.4076 0.0000 2 8 1 31.9327 0.1613 -32.0832 0.0000 3 8 1 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