#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203006.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_2203006_Fobs loop_ _publ_author_name 'Stacy, Vanessa L.' 'Crundwell, Guy' 'Updegraff III, James B.' 'Zeller, Matthias' 'Hunter, Allen D.' _publ_section_title ; 4-Bromothiophene-2-carboxaldehyde ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1812 _journal_page_last o1813 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.788 _cell_angle_gamma 90.000 _cell_length_a 4.1169 _cell_length_b 8.4929 _cell_length_c 17.1626 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file ww6132Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4br2t in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 155.84 #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 50.1509 1.1971 -49.2371 0.0000 2 0 0 47.8702 1.1312 48.7178 0.0000 3 0 0 19.1941 0.4918 -20.1631 0.0000 4 0 0 3.9713 0.8493 -3.7744 0.0000 5 0 0 7.8227 0.7147 -7.6134 0.0000 1 1 0 27.8637 0.4626 26.6323 0.0000 2 1 0 71.2807 1.1707 69.8511 0.0000 3 1 0 22.8047 0.4084 -23.0712 0.0000 4 1 0 52.1483 1.0667 52.0415 0.0000 5 1 0 23.8734 0.6491 -23.3923 0.0000 0 2 0 0.0000 0.9833 -1.3267 0.0000 1 2 0 53.0361 0.9531 -50.8400 0.0000 2 2 0 25.4035 0.4265 -24.4508 0.0000 3 2 0 0.0192 1.0015 0.0048 0.0000 4 2 0 12.5962 0.3794 12.6472 0.0000 5 2 0 5.8340 0.6648 5.7137 0.0000 1 3 0 9.7677 0.2314 -11.0692 0.0000 2 3 0 32.3341 0.5481 32.7573 0.0000 3 3 0 51.6997 0.9441 -51.1790 0.0000 4 3 0 47.9547 0.9885 48.0929 0.0000 5 3 0 23.4145 0.6457 -23.2573 0.0000 0 4 0 139.9023 3.2438 -135.9487 0.0000 1 4 0 65.6299 1.1952 65.0455 0.0000 2 4 0 50.4619 0.9231 -50.4190 0.0000 3 4 0 27.2189 0.5821 27.4065 0.0000 4 4 0 4.8432 0.5889 4.8152 0.0000 5 4 0 1.1892 1.6887 -1.4750 0.0000 1 5 0 1.3433 0.8849 -1.0490 0.0000 2 5 0 59.3912 1.3867 -59.7070 0.0000 3 5 0 6.9110 0.4075 7.0427 0.0000 4 5 0 26.1554 0.5822 -26.4368 0.0000 0 6 0 8.5087 0.3660 8.0487 0.0000 1 6 0 50.6563 0.9176 50.3584 0.0000 2 6 0 7.6982 0.3983 7.0704 0.0000 3 6 0 6.1453 0.4540 6.1497 0.0000 4 6 0 22.0767 0.5165 -22.7113 0.0000 1 7 0 40.4721 0.7408 41.6694 0.0000 2 7 0 16.9282 0.4315 -17.3161 0.0000 3 7 0 51.3587 1.0558 51.8489 0.0000 4 7 0 19.9035 0.5161 -19.7271 0.0000 0 8 0 22.4259 0.7956 21.9402 0.0000 1 8 0 62.6632 1.1407 -61.8858 0.0000 2 8 0 32.2137 0.6877 32.8787 0.0000 3 8 0 15.5292 0.4346 -16.0940 0.0000 1 9 0 4.6871 0.5678 -4.5881 0.0000 2 9 0 13.1242 0.4203 12.9852 0.0000 3 9 0 11.6574 0.4689 -11.6757 0.0000 0 10 0 4.6880 0.9698 4.8038 0.0000 1 10 0 20.3888 0.5694 -20.2300 0.0000 2 10 0 18.9502 0.5717 18.8070 0.0000 1 11 0 25.1953 0.6677 -24.6676 0.0000 -5 1 1 25.3064 0.6751 25.3487 0.0000 -4 1 1 21.2476 0.4870 -21.3119 0.0000 -3 1 1 7.8131 0.2510 -7.9165 0.0000 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3 1 12.0610 0.3155 12.2292 0.0000 4 3 1 20.3667 0.4779 -20.9076 0.0000 5 3 1 13.2202 0.5348 13.4205 0.0000 -5 4 1 5.2170 0.8388 -4.3402 0.0000 -4 4 1 7.5679 0.5586 -7.7300 0.0000 -3 4 1 15.7331 0.5205 15.5492 0.0000 -2 4 1 15.5266 0.3832 -15.5397 0.0000 -1 4 1 36.3044 0.6608 35.2045 0.0000 0 4 1 28.8857 0.4814 27.9702 0.0000 1 4 1 31.1176 0.5192 30.8721 0.0000 2 4 1 12.9863 0.2570 12.7675 0.0000 3 4 1 8.2004 0.3551 -8.1705 0.0000 4 4 1 11.6710 0.4006 -12.0319 0.0000 5 4 1 13.2241 0.5420 -12.8694 0.0000 -4 5 1 16.6122 0.4476 16.8563 0.0000 -3 5 1 19.5524 0.4512 -20.0313 0.0000 -2 5 1 21.2848 0.4107 -20.9315 0.0000 -1 5 1 13.8562 0.3089 13.9548 0.0000 0 5 1 60.2192 0.9974 -59.6352 0.0000 1 5 1 75.8080 1.3718 74.9696 0.0000 2 5 1 54.8330 1.1237 -55.2035 0.0000 3 5 1 39.6493 0.8301 40.5711 0.0000 4 5 1 25.2243 0.5682 -25.9705 0.0000 -4 6 1 26.9972 0.6345 27.0521 0.0000 -3 6 1 48.6406 1.0065 -49.2495 0.0000 -2 6 1 49.2356 1.2373 49.2249 0.0000 -1 6 1 59.0317 1.0766 -59.7752 0.0000 0 6 1 46.6039 0.7778 46.7517 0.0000 1 6 1 29.4476 0.5820 -29.4806 0.0000 2 6 1 0.0000 1.1265 -0.9425 0.0000 3 6 1 22.2671 0.5036 23.1504 0.0000 4 6 1 34.0685 0.7306 -34.2827 0.0000 -4 7 1 9.7497 0.4679 -9.8327 0.0000 -3 7 1 5.9121 0.5097 6.8796 0.0000 -2 7 1 15.5960 0.3960 -15.6257 0.0000 -1 7 1 22.1214 0.6005 -22.6081 0.0000 0 7 1 30.0646 0.5118 30.1042 0.0000 1 7 1 14.5294 0.3761 -14.0070 0.0000 2 7 1 32.4405 0.6828 32.6828 0.0000 3 7 1 9.6877 0.4176 -9.6271 0.0000 4 7 1 12.3745 0.4577 12.3788 0.0000 -3 8 1 9.1811 0.4379 -8.4616 0.0000 -2 8 1 13.0901 0.6264 12.8585 0.0000 -1 8 1 23.5332 0.4628 -23.4491 0.0000 0 8 1 1.3566 1.2273 1.0780 0.0000 1 8 1 30.5240 0.5703 -30.1556 0.0000 2 8 1 4.9167 0.5487 -4.5286 0.0000 3 8 1 14.7587 0.4317 14.6934 0.0000 -3 9 1 22.6002 0.5318 22.2767 0.0000 -2 9 1 17.6675 0.5464 17.7335 0.0000 -1 9 1 16.6535 0.4344 -16.5721 0.0000 0 9 1 43.9361 0.9114 43.2312 0.0000 1 9 1 43.4638 1.0471 -43.0486 0.0000 2 9 1 19.3164 0.4995 19.5510 0.0000 3 9 1 43.8131 0.9183 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2 53.6834 1.2881 -54.3608 0.0000 -2 4 2 37.5334 0.6932 36.9026 0.0000 -1 4 2 34.7456 0.6349 -34.1025 0.0000 0 4 2 6.7260 0.2037 7.1013 0.0000 1 4 2 70.3354 1.1572 69.1047 0.0000 2 4 2 56.7868 1.0348 -56.3941 0.0000 3 4 2 60.2864 1.2335 60.4781 0.0000 4 4 2 42.1436 0.8862 -42.1106 0.0000 5 4 2 19.8179 0.6044 19.5523 0.0000 -4 5 2 0.9727 1.5024 0.3955 0.0000 -3 5 2 28.4233 0.6026 -28.8518 0.0000 -2 5 2 13.8612 0.5049 13.1389 0.0000 -1 5 2 72.8763 1.3142 -71.6045 0.0000 0 5 2 10.2371 0.2659 11.0133 0.0000 1 5 2 29.8071 0.5561 -30.1736 0.0000 2 5 2 25.1890 0.5385 26.0979 0.0000 3 5 2 0.3604 1.2238 0.3723 0.0000 4 5 2 14.0293 0.4226 14.0564 0.0000 -4 6 2 22.0163 0.5135 22.0809 0.0000 -3 6 2 7.0854 0.4168 7.4736 0.0000 -2 6 2 27.4572 0.7241 28.0214 0.0000 -1 6 2 0.6241 1.0033 -0.4822 0.0000 0 6 2 32.7563 0.5471 -33.0045 0.0000 1 6 2 19.3484 0.3808 -19.7321 0.0000 2 6 2 22.4719 0.4921 -23.3011 0.0000 3 6 2 6.5885 0.4513 6.8801 0.0000 4 6 2 7.5218 0.4987 -7.0738 0.0000 -4 7 2 5.5230 0.6369 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