#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:51:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013786.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_2013786_Fobs loop_ _publ_author_name 'Chemaly, Susan M.' 'Marques, Helder M.' 'Perry, Christopher B.' _publ_section_title ; Diisopropylphosphitocobalamin--acetone--water (1/3.48/7.56) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m88 _journal_page_last m90 _journal_volume 60 _journal_year 2004 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.8893 _cell_length_b 22.0699 _cell_length_c 25.9410 _exptl_crystal_F_000 3923.88 _reflns_d_resolution_high 0.7828 _cod_data_source_file ga1038Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3mcbph_s in P2(1)2(1)2(1)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 431.35 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 221.6887 3.1778 -220.6178 0.0000 4 0 0 200.3719 2.9365 202.1631 0.0001 6 0 0 50.4235 1.7530 -46.0896 0.0000 8 0 0 155.0556 2.5610 159.4643 0.0001 10 0 0 84.4564 2.0932 -90.7747 -0.0001 12 0 0 43.0698 2.1748 46.9712 0.0000 14 0 0 55.7216 1.9626 57.2590 0.0001 16 0 0 28.9724 3.5062 35.3170 0.0000 1 1 0 284.5985 2.4902 0.0000 284.1970 2 1 0 8.5298 1.7666 -2.9088 0.0000 3 1 0 81.5995 0.9228 -0.0001 -80.4662 4 1 0 52.6481 0.9653 52.5147 0.0000 5 1 0 79.4516 2.1615 0.0000 81.9081 6 1 0 16.2852 1.4484 -15.8881 0.0000 7 1 0 126.1448 1.3597 0.0000 -129.2722 8 1 0 157.3125 1.6042 157.1698 0.0001 9 1 0 30.8674 1.3728 0.0000 -30.9829 10 1 0 11.9586 2.5015 -12.3853 0.0000 11 1 0 48.7417 1.3906 0.0001 -45.8984 12 1 0 145.3167 1.9173 150.1685 0.0001 13 1 0 43.5518 1.7818 0.0000 -44.4129 14 1 0 74.6786 1.3279 75.7886 0.0001 15 1 0 4.3925 5.1381 0.0000 -4.3416 16 1 0 67.1994 2.0221 70.1359 0.0001 17 1 0 37.6885 2.2955 -0.0001 37.5493 18 1 0 22.0235 4.7922 -26.6843 0.0000 0 2 0 140.4922 1.5682 -132.0333 0.0000 1 2 0 50.9587 0.5698 0.0000 52.1406 2 2 0 164.8174 1.1747 -161.9959 0.0000 3 2 0 110.8107 0.9761 0.0000 -109.9229 4 2 0 103.9773 1.1223 -100.4814 0.0000 5 2 0 32.2997 1.2503 0.0000 26.2032 6 2 0 27.3749 1.2138 26.2027 0.0000 7 2 0 227.2257 3.1631 0.0003 -221.9950 8 2 0 76.0080 1.1650 73.1088 -0.0001 9 2 0 126.9430 1.4371 0.0000 129.0515 10 2 0 51.5517 1.3015 -53.2204 0.0000 11 2 0 139.7486 1.5922 0.0001 -138.8983 12 2 0 11.8655 2.9281 -9.6899 0.0000 13 2 0 45.7356 1.5914 -0.0001 45.0211 14 2 0 50.4097 1.6011 54.3046 0.0000 15 2 0 23.4552 2.1615 0.0000 26.4841 16 2 0 17.8311 2.7961 18.6686 0.0000 17 2 0 51.6973 3.0368 -0.0001 46.5229 18 2 0 0.0000 8.2522 -10.2492 -0.0001 19 2 0 26.5211 4.6759 0.0001 -29.0503 1 3 0 78.0684 0.8500 0.0000 -87.1617 2 3 0 43.8037 0.7419 -46.8528 0.0000 3 3 0 39.7960 1.1938 0.0000 -40.2659 4 3 0 18.4452 0.8955 19.5912 0.0001 5 3 0 100.5819 1.1429 0.0001 -105.0335 6 3 0 137.6187 1.4109 -143.7629 0.0000 7 3 0 53.6138 1.3858 0.0000 -52.9068 8 3 0 61.7551 1.1645 -61.8353 -0.0001 9 3 0 49.8429 1.2294 0.0000 -52.0878 10 3 0 90.1368 1.3054 -91.1528 -0.0001 11 3 0 12.3727 2.6961 0.0000 12.4859 12 3 0 47.6520 1.4873 -46.3236 0.0000 13 3 0 3.3109 5.0353 0.0000 -2.1816 14 3 0 28.9320 1.9896 -29.0445 0.0000 15 3 0 14.4089 7.1874 0.0000 9.4618 16 3 0 0.0000 6.2898 1.4130 0.0000 17 3 0 29.7988 3.8517 0.0001 -28.0668 18 3 0 46.3257 3.5028 -45.8557 0.0000 19 3 0 12.0566 9.0088 0.0000 0.8882 0 4 0 277.1466 2.9406 -264.9438 0.0000 1 4 0 157.3175 1.5639 -0.0001 154.3906 2 4 0 55.5809 0.7948 51.4288 -0.0001 3 4 0 123.6609 1.0828 0.0001 -123.3801 4 4 0 94.9159 0.8313 100.8529 0.0000 5 4 0 7.9122 1.9448 0.0000 2.8450 6 4 0 150.5429 1.2974 155.9738 0.0001 7 4 0 104.4131 1.6204 0.0000 101.6912 8 4 0 123.1799 1.3909 -127.2219 -0.0001 9 4 0 52.8950 1.2339 -0.0001 52.3337 10 4 0 38.3001 2.7237 37.4408 0.0001 11 4 0 64.7744 1.3405 0.0001 -66.0389 12 4 0 96.5212 1.4354 -96.4994 0.0000 13 4 0 49.2632 1.5791 -0.0002 49.3464 14 4 0 0.0000 5.2688 3.0935 0.0000 15 4 0 23.9632 2.6785 0.0000 -24.8972 16 4 0 41.8476 3.2786 -39.0652 -0.0001 17 4 0 15.8167 6.0055 -0.0001 12.7115 18 4 0 21.5537 5.2027 20.5800 -0.0001 19 4 0 0.0000 8.9047 0.0000 -5.6937 1 5 0 14.6927 1.2276 0.0000 -18.6640 2 5 0 274.2652 2.4083 -286.2117 -0.0001 3 5 0 86.5687 0.9121 -0.0001 85.1155 4 5 0 15.0638 1.2641 -14.5292 0.0001 5 5 0 119.8717 2.5543 0.0000 -128.8349 6 5 0 1.3852 3.1598 -3.8136 0.0000 7 5 0 112.5553 1.1201 -0.0001 111.0744 8 5 0 6.3464 3.9735 3.8489 0.0000 9 5 0 35.1634 1.4567 0.0000 30.5581 10 5 0 13.5786 2.1456 12.2815 0.0000 11 5 0 81.9799 1.3611 -0.0002 80.2163 12 5 0 20.5620 1.7609 20.4109 0.0000 13 5 0 34.2387 1.4853 0.0000 -33.5652 14 5 0 28.1584 1.8704 27.4054 0.0001 15 5 0 48.6230 3.6732 0.0001 48.6287 16 5 0 11.5359 5.3371 4.7410 0.0000 17 5 0 10.9267 8.0809 -0.0001 11.2014 18 5 0 7.5551 8.4753 -7.4394 0.0000 19 5 0 7.5621 9.1118 0.0000 -2.1747 0 6 0 286.8515 3.0519 -285.6823 0.0000 1 6 0 70.5647 0.8660 0.0000 69.5134 2 6 0 40.8492 0.9386 47.0095 0.0000 3 6 0 86.6320 0.8463 0.0000 -86.0447 4 6 0 148.4097 1.2737 -149.7585 0.0000 5 6 0 0.0763 3.3380 0.0000 -0.0371 6 6 0 75.2939 1.2873 67.2261 0.0001 7 6 0 140.5106 1.7923 -0.0001 140.5644 8 6 0 95.2813 1.0889 -93.6358 0.0000 9 6 0 17.8581 1.5612 0.0000 16.6313 10 6 0 56.7511 1.1300 57.0382 0.0001 11 6 0 93.8723 1.1965 -0.0001 97.8144 12 6 0 19.2076 1.8569 21.4882 0.0000 13 6 0 42.0310 1.4446 0.0000 -43.3440 14 6 0 16.1706 2.7406 18.1358 0.0001 15 6 0 64.4242 3.6041 0.0000 61.8532 16 6 0 15.9547 5.1680 -15.5894 -0.0001 17 6 0 19.9607 3.6199 0.0000 -15.0725 18 6 0 0.0000 8.4201 -5.9743 0.0000 19 6 0 31.0515 4.5036 0.0000 29.0484 1 7 0 160.7560 1.6666 -0.0001 163.6796 2 7 0 67.5320 0.8754 -67.4758 0.0001 3 7 0 99.4454 0.9862 0.0000 -103.0222 4 7 0 41.6388 0.9519 -42.6371 -0.0001 5 7 0 15.4339 1.3077 0.0000 -13.2831 6 7 0 15.5076 1.4159 -10.1600 0.0000 7 7 0 2.9010 3.6645 0.0000 -5.4955 8 7 0 71.8718 1.3667 -75.8827 -0.0001 9 7 0 72.6856 1.2913 0.0000 73.7422 10 7 0 66.8998 1.1335 66.9263 0.0002 11 7 0 42.9421 1.3449 0.0001 -40.4963 12 7 0 147.6962 1.4621 -145.0154 -0.0001 13 7 0 55.7257 1.3417 -0.0002 53.8490 14 7 0 8.2049 6.8975 4.8540 -0.0001 15 7 0 13.6591 4.5382 0.0000 19.1855 16 7 0 81.6305 2.2384 -76.6096 -0.0002 17 7 0 15.9741 4.6035 0.0001 13.5410 18 7 0 33.8101 3.8239 31.6463 0.0000 19 7 0 13.6574 8.5971 0.0000 -13.2317 0 8 0 232.6434 2.5584 239.2504 0.0001 1 8 0 136.7536 1.1938 0.0001 -136.5446 2 8 0 40.5464 0.9954 -42.5176 0.0000 3 8 0 70.0326 0.9142 0.0000 72.9402 4 8 0 104.3964 1.2351 106.2970 0.0001 5 8 0 66.7240 0.8703 0.0001 -63.4564 6 8 0 86.9647 1.0139 -88.0948 0.0001 7 8 0 48.3845 1.0626 0.0001 -47.6524 8 8 0 103.1515 1.1315 103.8397 0.0000 9 8 0 43.6890 1.4884 0.0000 -43.8730 10 8 0 12.2026 3.0535 -14.0677 0.0000 11 8 0 62.5736 1.4720 0.0000 58.5399 12 8 0 28.2777 1.6565 28.1650 0.0001 13 8 0 42.5181 1.7838 0.0001 -43.4595 14 8 0 41.5905 2.2950 -40.5382 -0.0002 15 8 0 28.2670 4.4338 0.0000 26.8204 16 8 0 35.1349 2.6004 -32.8063 0.0000 17 8 0 35.0824 4.1929 0.0000 -34.5914 18 8 0 0.0000 7.3670 -1.3237 0.0000 19 8 0 26.7169 5.0367 -0.0001 22.4587 1 9 0 60.7225 1.2638 0.0000 59.0242 2 9 0 134.6258 1.2042 130.8396 0.0001 3 9 0 93.5203 1.0832 0.0000 -95.1598 4 9 0 52.0179 0.9708 -50.3377 0.0000 5 9 0 44.3375 1.1274 -0.0001 46.3360 6 9 0 19.7537 1.2300 21.1150 0.0000 7 9 0 0.0000 3.7413 0.0000 -4.0209 8 9 0 47.6260 1.5233 -48.4719 0.0000 9 9 0 8.2493 3.7110 0.0000 -9.4352 10 9 0 76.0209 1.3464 76.6638 0.0000 11 9 0 60.1704 1.3442 0.0001 -60.6946 12 9 0 11.1740 3.3429 12.5657 0.0001 13 9 0 5.1216 6.1304 0.0000 1.5421 14 9 0 10.9732 5.3978 10.9286 0.0000 15 9 0 9.2362 6.7609 -0.0001 11.9627 16 9 0 25.2068 3.1602 22.3226 0.0000 17 9 0 15.4889 4.9083 0.0000 -10.6347 18 9 0 34.9608 4.3962 33.6375 -0.0001 19 9 0 23.0126 5.5608 0.0001 -13.8442 0 10 0 77.3226 1.4045 -72.7264 0.0000 1 10 0 83.9238 1.0505 0.0002 -84.1454 2 10 0 182.6939 1.5123 -178.9584 -0.0001 3 10 0 92.0710 1.0348 -0.0001 89.6609 4 10 0 10.4097 2.1570 -6.5530 0.0000 5 10 0 63.2514 1.1922 0.0001 -58.9311 6 10 0 79.6553 1.0093 -77.7667 0.0000 7 10 0 39.6172 1.1013 0.0000 -40.9808 8 10 0 3.1707 4.4849 -3.5789 0.0000 9 10 0 18.0068 2.0126 0.0001 -16.8938 10 10 0 100.1266 1.3069 -101.6430 -0.0002 11 10 0 50.2008 1.4486 -0.0001 46.8605 12 10 0 15.5598 3.7714 -14.3840 0.0000 13 10 0 24.8249 2.7401 0.0000 19.2617 14 10 0 0.0000 6.4465 -2.5352 0.0000 15 10 0 1.7274 6.7195 -0.0001 2.4193 16 10 0 13.7667 5.1379 15.2494 0.0001 17 10 0 42.7610 2.7767 0.0001 -34.8078 18 10 0 0.0000 7.9938 -1.3340 0.0000 1 11 0 63.5289 1.0167 -0.0002 61.4422 2 11 0 85.6081 1.2968 -84.6172 0.0000 3 11 0 15.1727 1.6541 0.0000 -15.0560 4 11 0 0.0000 3.9166 6.5736 -0.0001 5 11 0 57.2415 1.0479 0.0002 -55.0296 6 11 0 29.0069 1.3105 -26.7181 0.0000 7 11 0 23.4862 1.7107 0.0000 -25.1553 8 11 0 38.9625 1.8865 -38.3162 0.0000 9 11 0 53.2361 1.3506 0.0001 -52.8578 10 11 0 54.4549 1.3854 -53.1021 -0.0001 11 11 0 11.7740 3.2761 -0.0001 16.1475 12 11 0 25.6733 2.6881 -24.0100 0.0000 13 11 0 39.5090 2.3860 0.0000 -39.6078 14 11 0 30.0650 2.7042 -30.7679 -0.0001 15 11 0 26.2156 3.0348 0.0000 -27.2944 16 11 0 16.8900 5.9363 -17.2266 0.0000 17 11 0 33.0121 2.9635 0.0001 -33.0168 18 11 0 18.0250 4.9651 -12.3313 0.0000 0 12 0 34.7109 1.8000 -29.6769 0.0001 1 12 0 21.8624 1.3541 0.0000 22.1959 2 12 0 79.4414 1.0517 79.5421 -0.0001 3 12 0 42.4274 1.1663 0.0000 41.2599 4 12 0 66.0966 1.0615 63.4643 0.0000 5 12 0 124.7768 1.2418 0.0001 122.1002 6 12 0 27.0420 1.3022 26.5525 0.0000 7 12 0 10.4274 3.5300 0.0000 -12.6254 8 12 0 18.8939 2.0208 14.5704 0.0000 9 12 0 68.8556 1.3002 -0.0001 73.5070 10 12 0 17.7634 2.8729 19.9848 -0.0001 11 12 0 75.9976 1.6543 0.0002 -77.8315 12 12 0 61.2562 3.0690 -58.8639 0.0000 13 12 0 6.5561 6.5800 -0.0001 2.7412 14 12 0 12.8521 5.0067 3.2847 0.0000 15 12 0 23.4222 5.1256 0.0000 -25.3213 16 12 0 42.9352 2.9190 -43.8590 -0.0001 17 12 0 37.1894 2.8470 0.0000 32.8354 18 12 0 0.0000 7.8492 -0.0992 0.0000 1 13 0 112.1800 1.2867 0.0002 -113.2589 2 13 0 0.0000 4.2792 2.2679 0.0000 3 13 0 62.5939 1.0991 0.0000 65.0810 4 13 0 44.2375 1.2301 45.1765 0.0001 5 13 0 112.3871 1.2155 0.0001 -114.4746 6 13 0 49.7494 1.5302 49.3097 0.0000 7 13 0 94.9426 1.4155 -0.0001 96.2338 8 13 0 52.9681 1.7181 50.8627 0.0002 9 13 0 35.1469 1.5648 -0.0001 36.3288 10 13 0 18.5697 2.7330 -17.8631 0.0000 11 13 0 69.6553 3.1251 -0.0002 70.7760 12 13 0 43.6449 2.3559 44.5023 0.0000 13 13 0 15.6419 4.2017 0.0001 -14.6458 14 13 0 19.7714 3.7490 19.1536 0.0000 15 13 0 49.5533 2.5089 -0.0001 46.5007 16 13 0 40.5920 2.7322 37.5731 0.0000 17 13 0 19.4032 4.6087 0.0000 -19.5215 18 13 0 18.0152 7.8357 5.2196 0.0000 0 14 0 146.7299 1.9384 -152.0351 -0.0002 1 14 0 27.6977 1.3552 -0.0001 -29.8903 2 14 0 61.0215 1.1323 64.6664 0.0001 3 14 0 4.3329 4.3656 0.0001 5.1928 4 14 0 112.8237 1.7738 -110.8061 -0.0001 5 14 0 20.0463 2.1895 -0.0001 -21.0431 6 14 0 40.7633 3.0365 38.5192 0.0000 7 14 0 0.0000 6.0795 0.0000 0.5778 8 14 0 61.7560 1.5220 -62.1034 -0.0002 9 14 0 19.5497 3.2925 0.0000 -19.5572 10 14 0 7.9907 5.7402 7.8963 -0.0001 11 14 0 60.5787 2.1079 -0.0002 63.9414 12 14 0 0.0000 7.4188 -3.9031 0.0000 13 14 0 28.7194 4.2721 0.0000 31.2775 14 14 0 9.2701 7.0513 9.2390 0.0000 15 14 0 0.0000 7.1443 0.0000 -0.5500 16 14 0 29.5370 3.2912 27.4798 0.0001 17 14 0 3.8496 8.7727 0.0000 10.3872 1 15 0 51.6147 1.2233 0.0000 50.0566 2 15 0 45.3675 1.2891 44.9293 0.0001 3 15 0 37.8460 1.4281 0.0000 -36.7534 4 15 0 59.9137 1.2128 -61.0139 0.0000 5 15 0 0.0000 5.4042 0.0000 0.6613 6 15 0 14.3208 3.1352 16.5120 0.0000 7 15 0 3.7738 5.8739 0.0000 -5.7538 8 15 0 29.3632 1.9591 -30.7886 0.0000 9 15 0 12.8877 4.5959 0.0000 -13.5501 10 15 0 50.6601 2.5651 50.5866 0.0000 11 15 0 9.3145 6.5006 0.0000 -7.6549 12 15 0 38.1234 2.5282 -38.7020 0.0001 13 15 0 5.5037 6.9780 -0.0001 -4.7359 14 15 0 20.6549 3.8381 14.8474 0.0000 15 15 0 19.4629 4.3490 0.0001 -16.5178 16 15 0 15.2563 5.6164 -16.9144 0.0000 17 15 0 0.0000 9.6101 0.0000 5.8501 0 16 0 27.2808 2.8532 29.6322 0.0000 1 16 0 21.9538 1.7521 0.0000 18.4659 2 16 0 25.1134 1.6139 -26.9936 0.0000 3 16 0 24.0435 1.6647 0.0000 19.4902 4 16 0 4.4769 5.7770 6.7388 0.0001 5 16 0 57.8261 1.5387 0.0001 -56.9854 6 16 0 16.2889 2.8662 -15.2487 0.0000 7 16 0 64.7860 1.5472 0.0003 -66.6811 8 16 0 0.0000 6.1583 -2.0539 0.0001 9 16 0 96.3907 2.0321 0.0001 -97.9605 10 16 0 26.7712 5.4453 -25.8637 0.0000 11 16 0 77.4599 2.3759 -0.0002 76.9590 12 16 0 1.6558 6.7464 -1.6904 0.0000 13 16 0 71.0721 2.2648 0.0000 -67.0526 14 16 0 37.5057 2.7692 -34.5339 -0.0001 15 16 0 15.7493 5.3010 0.0000 11.9710 16 16 0 0.0000 7.7646 1.6170 0.0000 1 17 0 22.9365 1.7430 -0.0001 21.8410 2 17 0 8.4590 3.9334 7.1755 0.0001 3 17 0 46.2512 1.6766 0.0000 -45.8162 4 17 0 45.1496 1.7972 -44.3887 -0.0001 5 17 0 49.8108 1.6698 -0.0001 49.8979 6 17 0 105.8087 1.5772 -107.4043 -0.0001 7 17 0 1.3299 6.2898 0.0000 2.7097 8 17 0 40.2285 2.3433 40.2620 0.0000 9 17 0 38.9304 6.4217 -0.0001 38.6822 10 17 0 14.8375 4.6131 14.5405 0.0000 11 17 0 23.6671 4.7381 0.0001 -27.3500 12 17 0 10.7875 6.2691 -7.4018 0.0000 13 17 0 41.4124 4.3962 -0.0002 38.5898 14 17 0 46.4882 3.3628 43.6490 0.0001 15 17 0 20.1790 4.5241 0.0000 14.1131 16 17 0 24.0177 6.0971 -22.2181 -0.0001 0 18 0 0.0000 5.8352 -0.9619 -0.0001 1 18 0 82.6896 1.2651 0.0001 -80.8401 2 18 0 31.2285 1.5704 -32.7303 0.0000 3 18 0 19.1567 2.5504 -0.0002 -20.3303 4 18 0 31.3896 1.9189 27.6179 -0.0001 5 18 0 17.5977 3.4658 0.0001 -15.4546 6 18 0 26.2803 2.2703 -24.9826 0.0001 7 18 0 21.2705 3.8764 0.0000 21.6528 8 18 0 51.7268 3.2518 49.9264 0.0001 9 18 0 10.2463 9.7785 0.0000 -9.5266 10 18 0 0.0000 6.7706 -1.4905 0.0000 11 18 0 0.0000 6.9383 0.0001 5.8666 12 18 0 27.9651 3.0844 26.9606 0.0000 13 18 0 15.0205 5.3719 0.0001 -11.6009 14 18 0 11.9801 6.9964 -6.9889 0.0000 15 18 0 21.7508 4.4598 -0.0001 21.0115 1 19 0 36.3497 1.5318 0.0000 -36.6216 2 19 0 37.0860 1.5103 35.2021 0.0000 3 19 0 60.3827 1.5786 0.0000 61.9815 4 19 0 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