#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180782 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011396.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_2011396_Fobs loop_ _publ_author_name 'Pink, Maren' 'Britton, Doyle' 'Noland, Wayland E.' 'Pinnow, Matthew J.' _publ_section_title ; 2,4,6-Trichlorophenylisonitrile and 2,4,6-trichlorobenzonitrile ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1271 _journal_page_last 1273 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 408.00 _cod_data_source_file bk1548isonitrilesup2.hkl _cod_data_source_block isonitrile #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00114 in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 182.61 #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 13.6590 0.3925 -12.7966 0.0000 2 0 0 73.4803 0.3360 -74.2128 0.0000 3 0 0 23.4837 0.5422 -23.0378 0.0000 4 0 0 9.7925 1.3301 10.2910 0.0000 5 0 0 5.8339 2.5988 4.2606 0.0000 1 1 0 36.5079 0.3427 36.3454 0.0000 2 1 0 13.1790 0.3996 -12.7615 0.0000 3 1 0 29.0749 0.7232 -28.9440 0.0000 4 1 0 15.4969 0.7301 14.8155 0.0000 5 1 0 7.5048 1.4783 8.8679 0.0000 0 2 0 3.2197 0.4924 -3.8573 0.0000 1 2 0 12.6258 0.3766 -12.0114 0.0000 2 2 0 15.7277 0.5150 -15.5846 0.0000 3 2 0 0.6760 1.8466 2.0724 0.0000 4 2 0 0.0000 2.3863 2.2234 0.0000 5 2 0 0.5939 2.7168 -0.3020 0.0000 1 3 0 78.4235 0.6380 -77.7678 0.0000 2 3 0 21.7486 0.3860 -22.3503 0.0000 3 3 0 12.3355 0.5660 12.4533 0.0000 4 3 0 17.4079 0.6930 17.3930 0.0000 5 3 0 2.7512 2.7549 5.4251 0.0000 0 4 0 32.7443 0.2893 -35.2938 0.0000 1 4 0 51.0685 0.3477 -50.2569 0.0000 2 4 0 9.5167 0.5322 -9.3095 0.0000 3 4 0 19.0813 0.5064 19.1775 0.0000 4 4 0 25.7019 0.5265 26.0815 0.0000 5 4 0 4.4723 2.6029 -5.0465 0.0000 1 5 0 32.3546 0.3019 -32.6078 0.0000 2 5 0 6.9120 0.6707 -5.7281 0.0000 3 5 0 26.5706 0.4172 27.0650 0.0000 4 5 0 2.6660 2.2450 -1.7821 0.0000 5 5 0 21.4778 0.7921 -22.4869 0.0000 0 6 0 60.2652 0.8012 61.5372 0.0000 1 6 0 25.2216 0.2887 24.7156 0.0000 2 6 0 31.4804 0.3637 -31.0714 0.0000 3 6 0 5.0304 1.1717 6.0195 0.0000 4 6 0 24.3480 0.5432 25.0639 0.0000 5 6 0 3.1737 2.8198 -5.7548 0.0000 1 7 0 39.0666 0.2274 38.3711 0.0000 2 7 0 26.1187 0.5698 26.3856 0.0000 3 7 0 1.9658 1.9867 0.2403 0.0000 4 7 0 16.7517 0.6620 -16.8711 0.0000 5 7 0 14.6905 1.2059 -14.8679 0.0000 0 8 0 8.1259 0.6835 -7.0462 0.0000 1 8 0 18.8031 0.5211 19.3810 0.0000 2 8 0 9.1412 0.5184 -7.5442 0.0000 3 8 0 3.5517 1.7575 -3.2795 0.0000 4 8 0 12.1163 0.9914 -13.6725 0.0000 5 8 0 0.0000 4.3990 0.4666 0.0000 1 9 0 54.2531 0.6317 -55.7983 0.0000 2 9 0 7.9368 0.8156 7.6217 0.0000 3 9 0 27.6836 0.5319 27.9804 0.0000 4 9 0 0.0000 2.5434 2.7025 0.0000 5 9 0 3.6021 3.6490 -4.3786 0.0000 0 10 0 24.6660 0.7133 26.2478 0.0000 1 10 0 2.2160 1.8466 0.7975 0.0000 2 10 0 29.2583 0.6646 -29.2475 0.0000 3 10 0 17.5412 0.7006 -17.2234 0.0000 4 10 0 3.4233 2.6319 5.5715 0.0000 5 10 0 9.1585 2.3433 8.7096 0.0000 1 11 0 36.9440 0.4834 -37.6440 0.0000 2 11 0 9.2711 0.8009 -8.5657 0.0000 3 11 0 5.0594 1.6213 4.7285 0.0000 4 11 0 4.9587 2.5569 4.6757 0.0000 5 11 0 0.0000 4.8034 2.9403 0.0000 0 12 0 21.3097 0.7147 -22.0384 0.0000 1 12 0 16.6825 0.6001 16.8563 0.0000 2 12 0 4.1996 1.6969 4.9574 0.0000 3 12 0 5.7000 1.5346 5.9324 0.0000 4 12 0 1.6590 3.1371 1.7401 0.0000 1 13 0 25.9063 0.5817 -26.0658 0.0000 2 13 0 0.9492 2.5398 0.5327 0.0000 3 13 0 11.5082 0.9435 11.7248 0.0000 4 13 0 8.1804 1.7946 -8.3115 0.0000 0 14 0 12.3631 0.9666 -12.6359 0.0000 1 14 0 13.5974 0.7977 -13.2399 0.0000 2 14 0 18.6652 0.8383 17.2948 0.0000 3 14 0 12.7601 2.5056 13.8039 0.0000 4 14 0 3.6546 3.9067 -5.1906 0.0000 1 15 0 11.8300 0.9360 -11.7880 0.0000 2 15 0 3.8482 2.7166 1.2731 0.0000 3 15 0 21.2792 1.1498 22.2239 0.0000 4 15 0 0.0000 3.7332 -0.2791 0.0000 0 16 0 9.5180 1.3684 8.1041 0.0000 1 16 0 6.1033 1.5537 -6.8688 0.0000 2 16 0 3.3083 2.8164 -6.0771 0.0000 3 16 0 5.0135 3.5157 -5.5183 0.0000 1 17 0 7.1040 1.6212 6.8609 0.0000 2 17 0 7.1734 2.7512 7.2810 0.0000 3 17 0 3.0424 3.5436 -3.7507 0.0000 0 18 0 7.4801 1.8918 -8.4268 0.0000 1 18 0 3.9021 3.7605 1.3656 0.0000 2 18 0 16.9423 1.3202 17.6761 0.0000 1 19 0 17.3461 1.2000 -15.8060 0.0000 2 19 0 9.6559 1.9958 -7.0994 0.0000 0 20 0 0.0000 3.2318 -1.2393 0.0000 1 20 0 0.0000 3.4550 0.1635 0.0000 -5 1 1 10.8184 1.2581 -9.9153 0.0000 -4 1 1 0.0000 2.8892 2.5361 0.0000 -3 1 1 43.5670 0.4916 43.0248 0.0000 -2 1 1 3.5867 0.8455 -3.2323 0.0000 -1 1 1 30.9212 0.4756 -31.3376 0.0000 0 1 1 10.6306 0.2455 -11.0482 0.0000 1 1 1 51.3642 0.2349 48.3446 0.0000 2 1 1 12.2386 0.3895 -11.8613 0.0000 3 1 1 8.6928 0.6325 8.8002 0.0000 4 1 1 29.4244 0.7048 29.6559 0.0000 5 1 1 7.5137 1.5584 -8.4531 0.0000 -5 2 1 18.9388 0.8239 19.7152 0.0000 -4 2 1 36.0109 0.5056 35.8360 0.0000 -3 2 1 24.7968 0.4084 -25.0252 0.0000 -2 2 1 60.0705 0.3438 -60.7055 0.0000 -1 2 1 22.7128 0.3238 -22.2941 0.0000 0 2 1 44.2612 0.4341 -45.3052 0.0000 1 2 1 84.6553 0.2756 80.4515 0.0000 2 2 1 12.1344 0.4425 -11.5444 0.0000 3 2 1 1.1134 1.8115 3.3469 0.0000 4 2 1 1.9230 2.4428 0.0317 0.0000 5 2 1 9.2239 1.3296 -9.0619 0.0000 -5 3 1 0.0000 2.7894 -4.0856 0.0000 -4 3 1 15.2247 0.7464 14.5303 0.0000 -3 3 1 20.5639 0.4647 20.9281 0.0000 -2 3 1 39.3038 0.2845 -39.6514 0.0000 -1 3 1 91.3043 0.6483 -89.8964 0.0000 0 3 1 38.1093 0.1647 41.2960 0.0000 1 3 1 40.7399 1.0368 40.8924 0.0000 2 3 1 38.4785 0.3899 -36.3247 0.0000 3 3 1 45.6776 0.5972 -46.2374 0.0000 4 3 1 4.9466 1.5801 -5.7748 0.0000 5 3 1 18.5419 0.8577 18.3230 0.0000 -5 4 1 4.6722 2.4087 -4.1689 0.0000 -4 4 1 3.0804 2.2652 0.6050 0.0000 -3 4 1 5.0900 1.0785 4.7326 0.0000 -2 4 1 7.5025 0.5755 6.7915 0.0000 -1 4 1 0.7944 1.2942 0.2348 0.0000 0 4 1 18.3217 0.2742 -19.2008 0.0000 1 4 1 13.1970 0.4682 12.2213 0.0000 2 4 1 26.5172 0.7263 26.0235 0.0000 3 4 1 15.1461 0.5612 14.5072 0.0000 4 4 1 10.4160 0.8139 -10.9260 0.0000 5 4 1 14.6784 0.9575 -14.9263 0.0000 -5 5 1 12.5021 1.0179 13.0101 0.0000 -4 5 1 18.6361 0.6264 -18.1997 0.0000 -3 5 1 24.3072 0.4260 -24.4322 0.0000 -2 5 1 14.0923 0.4608 -13.8399 0.0000 -1 5 1 34.9728 0.2216 35.8247 0.0000 0 5 1 60.3273 0.4681 63.1054 0.0000 1 5 1 21.7153 0.2713 21.8098 0.0000 2 5 1 36.8664 0.5816 -36.2917 0.0000 3 5 1 5.9947 1.0391 -7.0228 0.0000 4 5 1 0.0000 2.2691 -0.0807 0.0000 5 5 1 3.4457 2.8274 -1.9332 0.0000 -5 6 1 6.4680 2.1727 -5.6983 0.0000 -4 6 1 11.1480 0.9418 10.6004 0.0000 -3 6 1 10.3731 0.8024 -10.0588 0.0000 -2 6 1 32.7981 0.4221 -32.0403 0.0000 -1 6 1 88.5577 0.3282 88.7640 0.0000 0 6 1 38.6313 0.6056 41.5222 0.0000 1 6 1 25.7151 0.2413 -27.3828 0.0000 2 6 1 75.6718 0.8207 -74.0990 0.0000 3 6 1 9.3328 0.7900 8.3720 0.0000 4 6 1 23.6712 0.5635 23.8223 0.0000 5 6 1 9.6278 1.3795 10.7248 0.0000 -5 7 1 23.8307 1.0939 -26.7704 0.0000 -4 7 1 17.5565 0.6647 16.9691 0.0000 -3 7 1 22.1953 0.4854 21.5902 0.0000 -2 7 1 20.4295 0.3240 -19.7476 0.0000 -1 7 1 22.7526 0.2753 -23.7603 0.0000 0 7 1 32.1442 0.6486 33.0305 0.0000 1 7 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