#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016373.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_2016373_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Joly, Jean-Pierre' 'Wenger, Emmanuel' 'Jelsch, Christian' _publ_section_title ; (2S,3S)-2-(N,N-Dibenzylamino)butane-1,3-diol refined using a multipolar atom model ; _journal_coeditor_code DN3056 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o18 _journal_page_last o20 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.130 _cell_angle_gamma 90.000 _cell_length_a 18.6700 _cell_length_b 6.6520 _cell_length_c 16.0600 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7716 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6.3448 0.2337 -1.5936 6.2370 8 4 3 22.5723 0.1579 -21.6828 1.9762 8 4 4 19.8733 0.1492 -18.4727 6.4312 8 4 5 7.6410 0.1767 3.4002 7.0456 8 4 6 13.9919 0.1343 -13.9788 -0.6434 8 4 7 6.2908 0.2055 0.4369 6.2718 8 4 8 13.9262 0.1399 4.8872 12.9513 8 4 9 3.3018 0.2648 2.9636 -2.4735 8 4 10 5.7784 0.2619 1.1288 5.6199 8 6 0 20.8714 0.1644 18.1658 -9.1163 8 6 1 34.4870 0.2426 -27.1142 -17.6187 8 6 2 4.2330 0.3010 -2.6326 -4.0311 8 6 3 14.1129 0.1640 7.9573 11.8056 8 6 4 9.1710 0.2344 -5.0081 -8.1456 8 6 5 18.7897 0.1694 -17.9963 -0.1454 8 6 6 15.8757 0.2040 7.8628 13.7392 8 6 7 11.9035 0.2804 6.1253 -10.5087 9 1 0 4.3264 0.2230 -3.2044 3.2331 9 1 1 32.5125 0.2602 32.1140 6.2440 9 1 2 20.6725 0.1454 19.1059 -9.6023 9 1 3 31.6888 0.2005 29.7569 -11.5587 9 1 4 17.5804 0.1524 10.2884 -14.7744 9 1 5 2.1568 0.2213 -0.8774 2.6725 9 1 6 15.0285 0.1276 15.2510 2.6529 9 1 7 26.7105 0.2041 -25.6132 -5.6716 9 1 8 21.2872 0.1691 2.7517 21.1933 9 1 9 13.6154 0.1546 13.3835 -2.6927 9 1 10 17.4841 0.1617 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7.9243 0.2929 -7.9367 0.3358 12 2 8 21.4714 0.1876 13.6535 16.0019 12 4 0 9.1551 0.1641 1.1184 -9.0722 12 4 1 22.4656 0.2471 17.3775 -12.6178 12 4 2 10.0076 0.1779 9.1065 -3.0316 12 4 3 20.4660 0.1703 19.8273 0.0613 12 4 4 7.3005 0.1831 -0.3330 -7.5563 12 4 5 14.9301 0.2789 13.6457 5.0526 12 4 6 12.4678 0.1614 10.6548 6.1962 12 6 0 10.7261 0.1668 -6.6244 9.5739 12 6 1 13.7876 0.1679 13.7579 -1.2059 12 6 2 1.0287 0.4157 0.4745 -1.2673 12 6 3 11.4650 0.2587 3.2553 10.9615 13 1 0 32.5891 0.2191 -30.8403 5.1663 13 1 1 12.5220 0.1602 -9.7632 8.6182 13 1 2 17.8285 0.2654 4.2351 -17.0699 13 1 3 21.5640 0.2395 -20.7268 5.0277 13 1 4 30.1894 0.2796 -9.3628 28.0756 13 1 5 12.7114 0.1472 2.8125 12.5412 13 1 6 20.0328 0.1887 11.7814 -15.7437 13 1 7 4.2557 0.2215 -0.3819 -5.0259 13 1 8 10.9690 0.1623 0.2201 11.1592 13 3 0 18.0163 0.2189 -7.8236 -15.8085 13 3 1 13.6957 0.1946 7.2020 11.4729 13 3 2 9.4475 0.1534 -9.5382 -0.4039 13 3 3 12.2975 0.1347 7.2706 -9.6625 13 3 4 10.1125 0.1311 7.5833 -6.6519 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7.0113 0.2091 -5.4968 4.5866 14 6 0 5.5517 0.2483 -5.1849 -2.0117 15 1 0 3.6393 0.2516 2.7069 -2.6696 15 1 1 7.9866 0.1936 5.6508 5.9560 15 1 2 16.8166 0.2755 14.0802 9.0571 15 1 3 14.1926 0.1608 13.1092 4.0098 15 1 4 5.2873 0.2529 4.5279 3.6670 15 1 5 20.8596 0.2329 19.7679 -5.5518 15 1 6 7.4073 0.2344 1.0320 6.9835 15 3 0 2.6290 0.3921 -2.3700 0.1103 15 3 1 14.6542 0.1977 -10.9674 -8.5040 15 3 2 21.7035 0.3115 18.6821 8.6579 15 3 3 1.8560 0.5403 1.0559 -0.3021 15 3 4 5.4302 0.2868 -3.7664 -3.8682 15 5 0 2.1530 0.4362 2.6255 0.2016 15 5 1 3.5620 0.2772 -1.5481 3.1637 16 0 0 15.1509 0.2115 -15.1164 0.0000 16 0 1 1.2356 0.6198 -1.5722 0.0000 16 0 2 2.6132 0.4733 -3.3185 0.0000 16 0 3 15.7166 0.4398 15.4625 0.0000 16 0 4 8.8093 0.4384 -9.0518 0.0000 16 0 5 19.1006 0.2472 -18.2216 0.0000 16 2 0 8.6189 0.1803 -7.3651 5.0811 16 2 1 5.0434 0.2443 4.6912 2.6268 16 2 2 15.2332 0.2071 -6.7238 13.1826 16 2 3 15.0368 0.2867 -10.8867 10.0603 16 2 4 12.5992 0.1595 12.3912 0.3502 16 4 0 7.4780 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