#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015573.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_2015573_Fobs loop_ _publ_author_name 'Chopra, Deepak' 'Mohan, T. P.' 'Vishalakshi, B.' 'Guru Row, T. N.' _publ_section_title ; 4-(4-Fluoro-3-phenoxyphenyl)-6-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile and the 6-(4-methylphenyl)- analogue ; _journal_coeditor_code OB3010 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o540 _journal_page_last o543 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.546 _cell_angle_beta 86.710 _cell_angle_gamma 81.598 _cell_length_a 7.5721 _cell_length_b 9.3370 _cell_length_c 14.0270 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file ob3010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pyraf2bm in P-1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 152.25 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 4.0536 0.3385 -3.3230 0.0000 2 0 0 24.6742 0.2948 23.9064 0.0000 3 0 0 28.7690 0.3483 28.4399 0.0000 4 0 0 3.3099 1.0870 3.4037 0.0000 5 0 0 0.0000 1.6345 0.7829 0.0000 6 0 0 3.2575 1.7623 -1.8506 0.0000 7 0 0 4.0734 1.4552 2.6834 0.0000 8 0 0 0.0000 2.0708 -0.8968 0.0000 9 0 0 4.1680 3.3510 2.1891 0.0000 -9 1 0 3.2917 2.1001 -2.4687 0.0000 -8 1 0 9.0778 0.9010 -8.5626 0.0000 -7 1 0 8.1509 0.8533 -8.0289 0.0000 -6 1 0 2.5902 2.0662 3.3900 0.0000 -5 1 0 2.0290 1.7181 0.3986 0.0000 -4 1 0 8.3966 0.5449 8.3788 0.0000 -3 1 0 0.9498 1.2322 -0.8836 0.0000 -2 1 0 15.3587 0.2650 15.3616 0.0000 -1 1 0 19.8825 0.1990 19.9702 0.0000 0 1 0 53.3978 0.1548 -53.9448 0.0000 1 1 0 29.3719 0.1706 -30.6175 0.0000 2 1 0 59.0044 0.2128 -57.5854 0.0000 3 1 0 6.7622 0.4401 6.2021 0.0000 4 1 0 2.4461 1.5828 -4.2254 0.0000 5 1 0 10.8809 0.5731 -10.2932 0.0000 6 1 0 2.3671 1.9314 0.0891 0.0000 7 1 0 3.7551 1.9730 -3.0536 0.0000 8 1 0 4.6894 1.6172 4.2285 0.0000 9 1 0 0.6933 2.1347 2.0248 0.0000 -8 2 0 4.9377 1.6109 -5.6247 0.0000 -7 2 0 4.0019 1.3942 3.7733 0.0000 -6 2 0 0.0000 1.8214 -2.6388 0.0000 -5 2 0 0.0000 1.6493 -2.1566 0.0000 -4 2 0 9.4232 0.4214 -9.7582 0.0000 -3 2 0 11.5496 0.3779 11.2303 0.0000 -2 2 0 37.1483 0.2578 -36.5591 0.0000 -1 2 0 65.4100 0.2211 -64.6629 0.0000 0 2 0 22.2415 0.3904 -22.4337 0.0000 1 2 0 1.8328 1.4198 -1.9012 0.0000 2 2 0 154.5156 0.2422 -152.2542 0.0000 3 2 0 4.2448 0.6621 -3.6336 0.0000 4 2 0 10.1141 0.4121 -9.7161 0.0000 5 2 0 5.1217 0.8398 -5.5131 0.0000 6 2 0 2.9472 1.4406 2.8783 0.0000 7 2 0 2.4233 1.9045 2.4585 0.0000 8 2 0 0.0000 1.8941 -1.8191 0.0000 9 2 0 2.7415 3.6798 1.3241 0.0000 -8 3 0 4.6049 1.7741 3.9936 0.0000 -7 3 0 2.5392 1.9649 2.9626 0.0000 -6 3 0 27.3790 0.9798 26.8812 0.0000 -5 3 0 2.6928 1.6923 1.5504 0.0000 -4 3 0 1.1208 1.5137 1.7262 0.0000 -3 3 0 3.8214 0.8383 -4.0114 0.0000 -2 3 0 5.6739 0.6046 -5.4336 0.0000 -1 3 0 23.4667 0.2761 23.4495 0.0000 0 3 0 23.2942 0.2449 23.7995 0.0000 1 3 0 2.4751 1.0724 1.3446 0.0000 2 3 0 12.7986 0.3517 12.9511 0.0000 3 3 0 34.4234 0.2985 34.4532 0.0000 4 3 0 32.1396 0.3710 31.7323 0.0000 5 3 0 3.6950 1.3254 2.5337 0.0000 6 3 0 3.3535 1.5662 -4.5452 0.0000 7 3 0 2.5751 2.0364 1.0209 0.0000 8 3 0 0.0000 1.9828 0.3341 0.0000 9 3 0 3.7790 1.9004 -2.6400 0.0000 -8 4 0 4.5975 1.8140 -2.0635 0.0000 -7 4 0 5.1743 1.3707 -5.1137 0.0000 -6 4 0 2.6681 3.3758 1.0043 0.0000 -5 4 0 11.2573 0.7458 -11.1558 0.0000 -4 4 0 4.2201 0.9602 -3.7283 0.0000 -3 4 0 12.3829 0.4256 12.9369 0.0000 -2 4 0 19.5809 0.3525 19.1656 0.0000 -1 4 0 3.1436 0.9354 3.4797 0.0000 0 4 0 0.0000 1.3570 0.6335 0.0000 1 4 0 13.0244 0.3262 13.4256 0.0000 2 4 0 25.2745 0.2946 26.6385 0.0000 3 4 0 2.8305 1.2935 -1.4668 0.0000 4 4 0 23.6833 0.4085 24.4354 0.0000 5 4 0 5.7823 0.9258 -5.9136 0.0000 6 4 0 4.9442 1.1492 4.2322 0.0000 7 4 0 1.2303 2.0542 0.8372 0.0000 8 4 0 0.0000 2.2672 0.5143 0.0000 9 4 0 2.2351 2.7087 1.9082 0.0000 -7 5 0 3.4976 2.0630 3.1502 0.0000 -6 5 0 1.7139 2.1133 -2.4267 0.0000 -5 5 0 3.5863 1.9936 4.5812 0.0000 -4 5 0 34.2468 0.6405 -34.5407 0.0000 -3 5 0 6.1764 0.6985 6.7063 0.0000 -2 5 0 12.9082 0.4370 -13.2229 0.0000 -1 5 0 23.9440 0.3392 -23.9487 0.0000 0 5 0 16.1717 0.3498 16.2105 0.0000 1 5 0 9.6811 0.6760 -9.5764 0.0000 2 5 0 13.3302 0.3818 -13.1694 0.0000 3 5 0 6.4447 0.6335 -5.9315 0.0000 4 5 0 2.8880 1.5740 -2.7872 0.0000 5 5 0 6.1416 0.9722 -7.0099 0.0000 6 5 0 6.0603 1.2922 -5.7003 0.0000 7 5 0 3.4473 2.2390 1.2327 0.0000 8 5 0 0.0000 2.2177 1.2273 0.0000 -7 6 0 4.5557 1.8525 1.1693 0.0000 -6 6 0 0.0000 2.1560 0.6628 0.0000 -5 6 0 2.9242 2.0783 -3.5706 0.0000 -4 6 0 8.3324 1.6550 7.6950 0.0000 -3 6 0 3.8560 1.2337 3.1300 0.0000 -2 6 0 10.7492 0.6138 11.4691 0.0000 -1 6 0 6.0367 0.6289 5.8090 0.0000 0 6 0 19.5054 0.4430 -19.4483 0.0000 1 6 0 1.9235 1.5894 1.6782 0.0000 2 6 0 2.5803 1.7233 -0.3432 0.0000 3 6 0 2.5774 1.9130 3.1015 0.0000 4 6 0 11.4217 0.8832 -11.1753 0.0000 5 6 0 2.3452 2.3804 0.1662 0.0000 6 6 0 7.0315 3.1736 -6.2363 0.0000 7 6 0 1.1376 2.2891 -1.9127 0.0000 8 6 0 3.3934 2.3091 -0.8494 0.0000 -6 7 0 4.7600 1.6044 0.8483 0.0000 -5 7 0 2.2504 2.1407 -0.7114 0.0000 -4 7 0 2.3501 2.0716 0.5848 0.0000 -3 7 0 3.2374 2.3326 2.6418 0.0000 -2 7 0 17.8641 1.0552 18.4215 0.0000 -1 7 0 9.8843 0.6412 -9.1939 0.0000 0 7 0 10.6379 0.7081 10.2480 0.0000 1 7 0 10.7687 1.0608 9.5483 0.0000 2 7 0 0.0000 1.9658 1.8891 0.0000 3 7 0 2.7671 2.0882 -1.4853 0.0000 4 7 0 4.0370 1.6216 3.4875 0.0000 5 7 0 1.6065 2.1068 0.0148 0.0000 6 7 0 0.0000 2.3165 1.0693 0.0000 7 7 0 2.3066 2.3615 4.0917 0.0000 8 7 0 0.0000 3.0110 0.1887 0.0000 -5 8 0 2.3562 2.8492 -3.0656 0.0000 -4 8 0 5.2509 1.3403 2.8303 0.0000 -3 8 0 1.0826 1.9306 1.3022 0.0000 -2 8 0 6.4715 0.9170 -5.5530 0.0000 -1 8 0 4.7341 2.4017 -1.1867 0.0000 0 8 0 8.0915 1.4003 -6.5843 0.0000 1 8 0 4.8907 3.8315 -3.7784 0.0000 2 8 0 5.6891 2.0532 3.4826 0.0000 3 8 0 1.2971 2.7379 -1.3335 0.0000 4 8 0 0.0000 2.0934 -1.9845 0.0000 5 8 0 4.9562 1.8650 4.5181 0.0000 6 8 0 5.8812 1.6036 4.8087 0.0000 7 8 0 3.1847 2.5862 0.0227 0.0000 -4 9 0 5.1887 2.1438 -0.9241 0.0000 -3 9 0 4.1516 2.1846 1.2467 0.0000 -2 9 0 7.2827 2.2293 -5.3525 0.0000 -1 9 0 2.5398 2.6256 -0.6656 0.0000 0 9 0 8.5636 2.3639 -7.1097 0.0000 1 9 0 4.9841 2.1036 2.6769 0.0000 2 9 0 0.6261 2.7562 -1.4992 0.0000 3 9 0 0.0000 2.7852 -0.7373 0.0000 4 9 0 4.0715 2.7741 0.9788 0.0000 5 9 0 1.6214 4.1540 -2.1960 0.0000 6 9 0 0.0000 3.8526 -2.4038 0.0000 -3 10 0 5.9708 1.6267 0.3761 0.0000 -2 10 0 1.4055 2.8291 0.2371 0.0000 -1 10 0 3.6643 3.3900 -0.2526 0.0000 0 10 0 4.9824 3.2261 3.8302 0.0000 1 10 0 3.9562 2.5762 1.6298 0.0000 2 10 0 2.6098 2.8785 1.7579 0.0000 3 10 0 2.8092 2.8563 -0.2448 0.0000 4 10 0 3.7361 2.8446 -3.6903 0.0000 5 10 0 0.0000 2.9015 0.2939 0.0000 -1 11 0 0.0000 3.2005 0.2118 0.0000 0 11 0 6.0919 1.9096 3.0257 0.0000 1 11 0 3.5508 2.8098 -0.9358 0.0000 2 11 0 1.9773 2.9101 1.4780 0.0000 3 11 0 0.0000 3.3148 -0.2578 0.0000 4 11 0 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2.1422 0.8045 0.0000 -3 -8 1 4.1126 1.7056 -2.1713 0.0000 -2 -8 1 2.9155 2.6682 -1.5658 0.0000 -1 -8 1 5.7667 1.9373 -5.7753 0.0000 0 -8 1 1.7792 3.4366 2.7723 0.0000 1 -8 1 10.6200 1.9397 10.3089 0.0000 2 -8 1 3.1526 2.5806 -2.0377 0.0000 3 -8 1 3.1903 1.8544 -1.7587 0.0000 4 -8 1 0.3817 2.6001 1.1034 0.0000 5 -8 1 3.8625 1.9513 1.7698 0.0000 -8 -7 1 0.0000 3.3418 0.6649 0.0000 -7 -7 1 3.5276 2.4597 -3.9258 0.0000 -6 -7 1 0.0000 2.3480 0.9954 0.0000 -5 -7 1 0.0000 2.3072 -0.8811 0.0000 -4 -7 1 0.0000 2.0740 0.2180 0.0000 -3 -7 1 2.1950 2.0955 -0.5550 0.0000 -2 -7 1 4.3549 1.4612 3.7100 0.0000 -1 -7 1 11.1004 0.8667 10.9195 0.0000 0 -7 1 3.8077 2.5821 -2.1944 0.0000 1 -7 1 7.4557 0.7208 -7.0877 0.0000 2 -7 1 2.4818 1.8737 2.4917 0.0000 3 -7 1 12.9430 0.7928 -12.5101 0.0000 4 -7 1 5.8908 1.2872 6.0543 0.0000 5 -7 1 1.6930 2.1817 0.2639 0.0000 6 -7 1 0.0000 2.2969 0.5082 0.0000 -8 -6 1 3.2541 2.3952 -0.5582 0.0000 -7 -6 1 3.0624 2.3389 4.0466 0.0000 -6 -6 1 0.0000 2.2025 -2.4223 0.0000 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28.3864 0.2603 29.4281 0.0000 -1 -3 1 1.0407 1.2992 -1.8656 0.0000 0 -3 1 18.9228 0.3195 19.3229 0.0000 1 -3 1 26.9613 0.2795 27.1039 0.0000 2 -3 1 8.7680 0.4586 -8.7594 0.0000 3 -3 1 11.8317 0.4172 -11.4793 0.0000 4 -3 1 2.3581 1.4839 2.0505 0.0000 5 -3 1 1.5466 1.7589 0.0704 0.0000 6 -3 1 19.0001 0.5830 -19.1055 0.0000 7 -3 1 2.8261 2.0847 -3.5804 0.0000 8 -3 1 0.0000 2.1089 -2.4618 0.0000 -9 -2 1 2.6585 2.5775 -0.3194 0.0000 -8 -2 1 0.0000 1.9628 0.5390 0.0000 -7 -2 1 1.0929 2.2801 0.5180 0.0000 -6 -2 1 1.0505 1.7002 -2.0504 0.0000 -5 -2 1 1.7833 1.5464 0.0616 0.0000 -4 -2 1 2.1356 1.2044 -2.1276 0.0000 -3 -2 1 18.0966 0.3084 18.4103 0.0000 -2 -2 1 10.6215 0.3266 -10.5043 0.0000 -1 -2 1 144.1554 0.4951 146.0893 0.0000 0 -2 1 87.2244 0.2546 -88.5525 0.0000 1 -2 1 82.6235 0.2312 -81.5242 0.0000 2 -2 1 6.0553 0.5177 -6.1835 0.0000 3 -2 1 14.5233 0.3551 -14.9069 0.0000 4 -2 1 11.3733 0.4041 -11.3692 0.0000 5 -2 1 16.4284 0.5262 -16.4478 0.0000 6 -2 1 9.0181 0.7433 8.7789 0.0000 7 -2 1 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