#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013247.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_2013247_Fobs loop_ _publ_author_name 'Muir, Kenneth W.' 'Morris, David G.' 'Ryder, Karl S.' _publ_section_title ; (2RS)-5,6:7,8-Dibenzobicyclo[2.2.2]octan-2-ol ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o283 _journal_page_last o285 _journal_volume 59 _journal_year 2003 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.3719 _cell_length_b 22.8650 _cell_length_c 7.0703 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file bm1526Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KM2701 in Pca21 No 29' _shelx_refln_list_code 3 _shelx_f_calc_maximum 95.54 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 8 0 0 29.6622 0.4219 26.8853 0.0000 10 0 0 12.2797 0.4559 -12.7175 0.0000 12 0 0 4.9479 1.2631 3.2999 0.0000 14 0 0 16.1316 0.5656 -17.0231 0.0000 16 0 0 18.6844 0.6278 19.3381 0.0000 18 0 0 0.0000 2.9409 -4.3341 0.0000 2 1 0 1.3750 0.7170 1.1079 0.0000 3 1 0 30.6766 0.3426 30.0796 0.0000 4 1 0 14.3813 0.2614 15.2282 0.0000 5 1 0 23.8863 0.2546 -28.5751 0.0000 6 1 0 1.9746 0.7024 -2.8343 0.0000 7 1 0 2.5951 0.5280 3.1165 0.0000 8 1 0 4.7754 0.3884 -4.8162 0.0000 9 1 0 14.6532 0.3102 -13.9779 0.0000 10 1 0 2.3765 0.8508 -0.2498 0.0000 11 1 0 18.9182 0.3798 -20.0055 0.0000 12 1 0 0.0000 2.5723 -2.0334 0.0000 13 1 0 14.4543 0.3919 15.8639 0.0000 14 1 0 12.5886 0.4526 12.6962 0.0000 15 1 0 17.9490 0.4571 18.9347 0.0000 16 1 0 6.7674 0.8692 6.7860 0.0000 17 1 0 3.7841 1.3733 -1.2995 0.0000 18 1 0 3.3113 1.6956 -4.3656 0.0000 2 2 0 9.1605 0.1532 -7.0846 0.0000 3 2 0 2.0336 0.7724 1.2533 0.0000 4 2 0 3.1914 0.3979 3.3973 0.0000 5 2 0 2.7153 0.5846 3.1901 0.0000 6 2 0 69.1245 0.5877 -71.9184 0.0000 7 2 0 1.1606 1.0369 -2.5711 -0.0001 8 2 0 46.2077 0.4271 -44.5132 0.0000 9 2 0 1.3224 1.2346 -0.7237 0.0000 10 2 0 19.6173 0.3254 19.9479 0.0000 11 2 0 3.2791 1.0803 -1.4358 0.0000 12 2 0 9.1670 0.4430 -8.6448 0.0000 13 2 0 2.9888 1.1573 -2.5469 0.0000 14 2 0 15.4630 0.5155 15.6382 0.0000 15 2 0 6.8213 1.0338 6.2766 0.0000 16 2 0 33.1936 0.4777 33.0979 0.0000 17 2 0 7.4822 0.9715 6.5427 0.0000 1 3 0 20.5986 0.2539 18.6754 0.0000 2 3 0 4.1192 0.2069 -4.6730 0.0000 3 3 0 70.1293 1.3141 70.8347 0.0000 4 3 0 6.1797 0.2028 6.3533 0.0000 5 3 0 42.6750 0.3551 45.3700 0.0000 6 3 0 2.2224 0.5639 2.1582 0.0000 7 3 0 35.2323 0.3377 -34.6062 0.0000 8 3 0 3.8981 0.4587 3.0173 0.0000 9 3 0 7.2577 0.5411 -7.0069 0.0000 10 3 0 3.3644 0.7798 4.7169 0.0000 11 3 0 26.6335 0.4317 27.3851 0.0000 12 3 0 11.8189 0.4722 -11.0489 0.0000 13 3 0 0.0000 2.4306 2.4723 0.0000 14 3 0 9.9019 0.6413 -10.4506 0.0000 15 3 0 4.1420 1.0771 -2.8544 0.0000 16 3 0 3.2646 1.2592 2.5828 0.0000 17 3 0 20.9168 0.6279 19.9050 0.0000 1 4 0 1.1191 0.9224 0.6964 0.0000 3 4 0 14.1644 0.2973 -14.9803 0.0000 4 4 0 29.8322 0.3014 -30.5515 0.0000 5 4 0 4.8099 0.2362 -5.8024 0.0000 6 4 0 4.2711 0.3795 3.3759 0.0000 7 4 0 0.0000 1.8701 1.0775 0.0000 8 4 0 81.5508 0.9005 -78.5288 0.0000 9 4 0 7.1742 0.3284 -7.9692 0.0000 10 4 0 7.3241 0.5635 -7.1809 0.0000 11 4 0 1.5752 1.3044 2.8035 0.0000 12 4 0 36.2384 0.5141 35.8839 0.0000 13 4 0 3.1914 1.0681 3.7904 0.0000 14 4 0 7.2837 0.6171 7.5119 0.0000 15 4 0 7.0530 0.8979 -7.2878 0.0000 16 4 0 9.5718 0.7559 9.5149 0.0000 17 4 0 0.0000 2.9967 -0.5613 0.0000 18 4 0 5.0120 1.8937 3.0569 0.0000 0 5 0 9.1837 0.7151 -9.4097 0.0000 1 5 0 27.1737 0.3425 28.5599 0.0000 2 5 0 5.5127 0.3001 4.4529 0.0000 3 5 0 8.0658 0.2818 -8.8528 0.0000 4 5 0 8.1605 0.3174 9.3205 0.0000 5 5 0 4.8708 0.3739 2.9071 0.0000 6 5 0 5.7642 0.3044 -6.5077 0.0000 7 5 0 57.9465 0.4839 55.8371 0.0000 8 5 0 2.9369 0.4267 -0.4273 0.0000 9 5 0 11.2682 0.4301 -10.8656 0.0000 10 5 0 0.0000 1.8254 -0.4578 0.0000 11 5 0 32.7489 0.4750 -33.5303 -0.0001 12 5 0 6.9772 0.7065 -6.5285 0.0000 13 5 0 5.0308 0.6112 -6.1202 0.0000 14 5 0 4.2740 1.4270 2.7932 0.0000 15 5 0 7.6970 0.7316 -8.7260 0.0000 16 5 0 1.0197 2.1576 -2.3554 0.0000 17 5 0 2.5953 2.0014 0.0230 0.0000 18 5 0 7.4060 1.8253 -6.3986 0.0000 1 6 0 9.0070 0.4805 8.6580 0.0000 2 6 0 34.7647 0.4312 35.4699 0.0000 3 6 0 1.4664 1.2907 0.6518 0.0000 4 6 0 14.7712 0.2364 -14.1472 0.0000 5 6 0 1.7861 0.7391 -2.0285 0.0000 6 6 0 22.2949 0.2931 20.9899 0.0000 7 6 0 9.3760 0.2531 9.9568 0.0000 8 6 0 5.6294 0.4037 -5.7887 0.0000 9 6 0 10.1342 0.3990 10.4557 0.0000 10 6 0 8.1344 0.5362 8.4703 0.0000 11 6 0 2.3212 1.1446 -0.6422 0.0000 12 6 0 8.3466 0.3964 6.4557 0.0000 13 6 0 5.0659 0.6432 -5.7305 0.0000 14 6 0 12.6970 0.5922 -13.8729 0.0000 15 6 0 4.9907 1.3225 -4.6435 0.0000 16 6 0 3.5088 2.7022 -2.3854 0.0000 17 6 0 4.8515 1.1160 -4.5796 0.0000 18 6 0 0.0000 2.9888 -3.7850 0.0000 0 7 0 4.6092 0.6779 -4.0471 0.0000 1 7 0 61.3784 0.7035 -65.3564 0.0000 2 7 0 7.5576 0.4400 -7.0318 0.0000 3 7 0 13.5435 0.2320 -13.3322 0.0000 4 7 0 5.4067 0.2472 -6.0947 0.0000 5 7 0 47.6491 0.4983 46.8484 0.0000 6 7 0 7.4948 0.3188 -8.1053 0.0000 7 7 0 13.1603 0.2527 -13.5806 0.0000 8 7 0 11.9659 0.5935 -12.3970 0.0000 9 7 0 39.9491 0.4543 -39.2226 0.0000 10 7 0 0.0000 1.4089 -1.6913 0.0000 11 7 0 23.2029 0.3802 -23.1287 0.0000 12 7 0 1.8701 0.9203 1.7954 0.0000 13 7 0 3.3468 1.2831 -4.6823 0.0000 14 7 0 7.3403 0.7922 6.9364 0.0000 15 7 0 10.1132 1.0459 10.9927 0.0000 16 7 0 1.8318 2.1245 2.7603 0.0000 17 7 0 3.8920 1.8376 -5.1007 0.0000 18 7 0 0.0000 2.9729 -3.7591 0.0000 0 8 0 33.4419 0.6306 -29.1982 0.0000 1 8 0 3.8981 0.4630 -4.0638 0.0000 2 8 0 21.7840 0.3498 19.6429 0.0000 3 8 0 9.3974 0.2845 10.3257 0.0000 4 8 0 22.5903 0.2744 22.6809 0.0000 5 8 0 9.9186 0.2392 10.5339 0.0000 6 8 0 1.1296 1.1401 -1.4057 0.0000 7 8 0 1.7049 1.2298 1.4329 0.0000 8 8 0 19.2525 0.3767 -18.0597 0.0000 9 8 0 5.4437 0.7643 -3.5761 0.0000 10 8 0 1.7993 1.6341 -1.1253 0.0000 11 8 0 3.6766 1.3408 2.5641 0.0000 12 8 0 0.0000 2.0132 -0.1612 0.0000 13 8 0 0.0000 2.3815 0.4651 0.0000 14 8 0 4.9860 1.9337 -4.5605 0.0000 15 8 0 0.0000 2.3364 0.0339 0.0000 16 8 0 8.7258 0.7162 -9.0792 0.0000 17 8 0 1.8318 2.7671 3.1686 0.0000 0 9 0 6.1950 0.5233 6.4818 0.0000 1 9 0 34.1329 0.3588 35.4134 0.0000 2 9 0 3.2538 0.6009 3.4629 0.0000 3 9 0 3.3854 0.5972 2.4666 0.0000 4 9 0 3.4133 1.0917 -4.0971 0.0000 5 9 0 9.8047 0.4329 -9.3819 0.0000 6 9 0 2.0965 1.3470 2.9658 0.0000 7 9 0 5.6712 0.4066 6.2874 0.0000 8 9 0 11.0725 0.4195 11.5783 0.0000 9 9 0 14.1719 0.5365 -12.3826 0.0000 10 9 0 5.1972 1.5336 5.7003 0.0000 11 9 0 1.9200 1.9686 1.5870 0.0000 12 9 0 1.0870 1.8511 -1.1213 0.0000 13 9 0 34.1678 1.0256 34.7263 0.0000 14 9 0 3.4682 1.7875 -2.0046 0.0000 15 9 0 5.3318 1.9149 4.6918 0.0000 16 9 0 3.3820 1.9220 1.6514 0.0000 17 9 0 10.5981 1.1951 -9.9673 0.0000 1 10 0 9.0424 0.4509 -8.8447 0.0000 2 10 0 26.3149 0.3899 26.4634 0.0000 3 10 0 8.6892 0.3365 -9.1741 0.0000 4 10 0 59.5844 0.7221 59.0142 0.0000 5 10 0 3.8920 0.3349 -4.6340 0.0000 6 10 0 11.4006 0.3826 -11.7119 0.0000 7 10 0 8.4703 0.4458 -8.3762 0.0000 8 10 0 11.5897 0.3604 -11.9218 0.0000 9 10 0 6.9005 1.1066 -7.0250 0.0000 10 10 0 10.8384 0.6259 10.5860 0.0000 11 10 0 3.4852 2.8283 -2.0704 0.0000 12 10 0 7.9478 1.5033 8.8880 0.0000 13 10 0 5.2199 2.2056 4.7749 0.0000 14 10 0 1.0080 2.2144 -1.8979 0.0000 15 10 0 0.0000 2.8615 0.0249 0.0000 16 10 0 5.4740 1.4714 -4.4260 0.0000 17 10 0 1.9925 2.8739 -2.0458 0.0000 0 11 0 3.4236 1.2836 -2.2009 0.0000 1 11 0 81.6442 1.0104 -79.5639 0.0000 2 11 0 3.4886 0.5125 4.0652 0.0000 3 11 0 59.0721 0.6141 -57.2259 0.0000 4 11 0 5.3957 0.7061 6.2086 0.0000 5 11 0 28.4749 0.3363 27.6702 0.0000 6 11 0 7.6137 0.3929 7.4087 0.0000 7 11 0 15.4270 0.3488 15.0990 0.0000 8 11 0 5.2425 0.8479 5.8882 0.0000 9 11 0 4.6576 1.1086 -3.6785 0.0000 10 11 0 6.9958 0.8432 6.0502 0.0000 11 11 0 2.7413 2.8387 -4.5943 0.0000 12 11 0 2.1078 1.7595 -0.2963 0.0000 13 11 0 4.4208 1.6405 -4.1620 0.0000 14 11 0 2.0278 2.1245 -2.3936 0.0000 15 11 0 0.0000 3.7403 -0.9956 0.0000 16 11 0 2.8923 2.3914 2.2866 0.0000 17 11 0 4.8173 2.5912 -6.6614 0.0000 0 12 0 19.7098 0.4061 18.3326 0.0000 1 12 0 5.2694 0.5486 -4.4339 0.0000 2 12 0 7.0295 0.3352 7.0085 0.0000 3 12 0 2.0796 1.4303 -1.5401 0.0000 4 12 0 11.1193 0.3261 -10.4829 0.0000 5 12 0 7.9463 0.4416 -7.8380 0.0000 6 12 0 3.6052 0.4218 2.9028 0.0000 7 12 0 1.3313 1.2723 -2.7890 0.0000 8 12 0 5.7003 0.9469 -5.2149 0.0000 9 12 0 5.5639 1.3995 5.9830 0.0000 10 12 0 5.9458 1.1804 -5.8734 0.0000 11 12 0 1.1707 1.8091 1.5453 0.0000 12 12 0 26.3373 0.6192 25.4670 0.0000 13 12 0 1.3978 1.9384 0.0438 0.0000 14 12 0 15.0470 0.7152 14.9963 0.0000 15 12 0 4.5368 1.3554 -1.9167 0.0000 16 12 0 8.6305 1.6051 -7.7729 0.0000 17 12 0 0.0000 2.9289 -1.8064 0.0000 0 13 0 4.9884 0.6968 5.4726 0.0000 1 13 0 8.2426 0.3163 -7.5815 0.0000 2 13 0 0.0000 1.9746 -0.5038 0.0000 3 13 0 3.2246 0.6892 3.3147 0.0000 4 13 0 6.0502 0.5054 -5.4449 0.0000 5 13 0 3.9433 0.7162 -2.8369 0.0000 6 13 0 0.0000 1.5639 1.2316 0.0000 7 13 0 6.7901 0.5513 7.0970 0.0000 8 13 0 6.3494 0.6132 -5.9121 0.0000 9 13 0 34.8265 0.5882 33.9312 0.0000 10 13 0 12.0926 0.5320 -12.3234 0.0000 11 13 0 3.9283 2.1184 3.6170 0.0000 12 13 0 3.2209 1.8417 1.3598 0.0000 13 13 0 2.7968 2.2593 -1.2859 0.0000 14 13 0 0.0000 2.8408 2.8346 0.0000 15 13 0 12.6663 0.7691 12.2723 0.0000 16 13 0 4.3043 2.9699 -5.5182 0.0000 0 14 0 15.8881 0.5111 15.1875 0.0000 1 14 0 4.9955 0.7760 -3.2986 0.0000 2 14 0 42.1911 0.7180 40.8363 0.0000 3 14 0 10.8722 0.4672 11.6027 0.0000 4 14 0 34.7844 0.5039 -34.2123 0.0000 5 14 0 1.8827 1.2869 2.2481 0.0000 6 14 0 66.1923 0.7695 -66.6740 0.0000 7 14 0 6.5491 0.5817 -5.8735 0.0000 8 14 0 18.6344 0.4421 19.2434 0.0000 9 14 0 13.1523 0.5222 12.8715 0.0000 10 14 0 0.0000 2.4160 1.1894 0.0000 11 14 0 0.0000 2.5119 2.1328 0.0000 12 14 0 27.3799 0.9502 -25.8570 0.0000 13 14 0 1.8765 2.0394 -3.1537 0.0000 14 14 0 14.2857 0.8972 13.4659 0.0000 15 14 0 7.4267 1.2397 7.4757 0.0000 16 14 0 11.3288 1.1844 9.1426 0.0000 0 15 0 1.5601 1.4502 1.6928 0.0000 1 15 0 10.9253 0.2982 11.3288 0.0000 2 15 0 1.9866 1.1608 -2.0026 0.0000 3 15 0 14.8828 0.4716 14.2196 0.0000 4 15 0 3.4443 0.8345 -2.5471 0.0000 5 15 0 6.5545 0.6195 -7.7353 0.0000 6 15 0 1.3663 1.2153 0.2294 0.0000 7 15 0 16.2397 0.4774 -16.9937 0.0000 8 15 0 5.8537 0.9934 -5.9031 0.0000 9 15 0 10.4545 0.5339 10.0837 0.0000 10 15 0 0.0000 2.2930 -1.7012 0.0000 11 15 0 13.8754 0.9213 13.9618 0.0000 12 15 0 2.9409 2.2645 -1.3239 0.0000 13 15 0 11.1533 0.7401 10.1694 0.0000 14 15 0 8.1489 0.9761 -8.6018 0.0000 15 15 0 5.8778 1.4499 -1.5755 0.0000 16 15 0 4.7655 2.2056 3.0253 0.0000 0 16 0 13.7694 0.4466 -14.3785 0.0000 1 16 0 5.4998 0.5530 -5.7180 0.0000 2 16 0 24.2774 0.3441 24.7289 0.0000 3 16 0 3.5424 0.9387 -3.6747 0.0000 4 16 0 16.9816 0.3592 16.8335 0.0000 5 16 0 1.7927 1.6013 0.7389 0.0000 6 16 0 31.3355 0.4325 -31.1246 0.0000 7 16 0 1.1504 1.2250 -1.1636 0.0000 8 16 0 21.7623 0.5306 -21.8377 0.0000 9 16 0 4.2379 1.4826 -1.5871 0.0000 10 16 0 14.7007 0.5570 -14.1524 0.0000 11 16 0 0.0000 2.2697 -0.1677 0.0000 12 16 0 6.3215 1.1393 5.2039 0.0000 13 16 0 7.2071 1.0897 5.2878 0.0000 14 16 0 8.7313 1.8315 10.3878 0.0000 15 16 0 7.1906 1.7057 -3.9949 0.0000 0 17 0 4.7927 0.9344 -4.8390 0.0000 1 17 0 22.3922 0.3261 -22.3868 0.0000 2 17 0 5.7887 0.5918 -5.6561 0.0000 3 17 0 1.7527 1.3134 1.3384 0.0000 4 17 0 2.8800 1.3112 1.0423 0.0000 5 17 0 18.8550 0.8978 -19.6402 0.0000 6 17 0 4.6703 0.6726 5.4554 0.0000 7 17 0 57.8262 0.5398 -57.2209 0.0000 8 17 0 1.1189 1.8575 0.1328 0.0000 9 17 0 3.6637 1.5006 -2.4744 0.0000 10 17 0 4.6322 1.4033 -3.0664 0.0000 11 17 0 4.3071 1.3191 -5.1047 0.0000 12 17 0 0.0000 4.2588 2.6119 0.0000 13 17 0 41.2803 0.6853 -40.2949 0.0000 14 17 0 0.0000 2.9689 0.4949 0.0000 15 17 0 13.7779 1.3523 -13.3981 0.0000 0 18 0 18.7021 0.8104 -16.8196 0.0000 1 18 0 11.0426 0.4161 -11.3004 0.0000 2 18 0 9.6284 0.4044 10.0034 0.0000 3 18 0 6.1047 0.8677 -6.0026 0.0000 4 18 0 18.9319 0.4519 19.4513 0.0000 5 18 0 3.2537 2.0594 -2.5180 0.0000 6 18 0 8.6824 0.7467 -9.0484 0.0000 7 18 0 5.0191 1.9010 -4.2850 0.0000 8 18 0 25.0346 0.5367 -24.0391 0.0000 9 18 0 9.8995 1.1799 9.0008 0.0000 10 18 0 6.3884 2.5137 -5.0381 0.0000 11 18 0 5.0799 1.4539 -3.2797 0.0000 12 18 0 42.5960 0.6779 40.3154 0.0000 13 18 0 0.0000 2.8470 -2.1594 0.0000 14 18 0 28.7290 1.0161 28.2785 0.0000 0 19 0 5.3892 0.9767 6.2102 0.0000 1 19 0 24.1632 0.3423 23.7491 0.0000 2 19 0 0.6701 1.6485 0.5150 0.0000 3 19 0 37.1364 0.4576 36.7715 0.0000 4 19 0 4.9646 0.8919 4.3306 0.0000 5 19 0 7.2545 1.0734 -7.0834 0.0000 6 19 0 5.3030 1.2888 6.3906 0.0000 7 19 0 0.5953 2.1658 0.7797 0.0000 8 19 0 8.1995 1.1229 -8.0751 0.0000 9 19 0 38.0795 0.6258 37.3091 0.0000 10 19 0 3.5155 1.6921 0.7750 0.0000 11 19 0 4.3371 1.3870 -3.5935 0.0000 12 19 0 10.5074 0.8301 10.7812 0.0000 13 19 0 13.6885 0.6543 -15.1522 0.0000 14 19 0 0.0000 2.4086 -1.0614 0.0000 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