#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201615.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_2201615_Fobs loop_ _publ_author_name 'Woltz, James' 'Westcott, Barry L.' 'Crundwell, Guy' 'Zeller, Matthias' 'Hunter, Allen D.' 'Sommerer, Shaun O.' _publ_section_title ; Bis(di-2-pyridylmethanediol-\k^2^N,N')iron(III) nitrate dihydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m609 _journal_page_last m610 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.703 _cell_angle_beta 105.009 _cell_angle_gamma 94.870 _cell_length_a 8.7813 _cell_length_b 8.8586 _cell_length_c 16.1136 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file om6111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Fediol in P-1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 123.93 #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 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-8.5394 0.0000 8 1 0 6.4806 0.6486 7.0855 0.0000 9 1 0 5.6717 0.7561 5.2872 0.0000 10 1 0 1.6308 1.6100 0.9337 0.0000 -10 2 0 10.9632 1.0308 10.7304 0.0000 -9 2 0 28.8941 0.9580 29.1286 0.0000 -8 2 0 10.1519 0.9276 10.3321 0.0000 -7 2 0 5.4101 0.7439 -5.3489 0.0000 -6 2 0 36.7802 0.3823 38.1297 0.0000 -5 2 0 2.3150 0.7166 3.9809 0.0000 -4 2 0 71.0603 1.5138 71.6288 0.0000 -3 2 0 0.7811 0.8524 0.6360 0.0000 -2 2 0 92.5128 0.6900 91.3478 0.0000 -1 2 0 77.5380 0.3081 74.8862 0.0000 0 2 0 43.0031 0.7863 41.2915 0.0000 1 2 0 92.8207 1.5324 91.2725 0.0000 2 2 0 15.0530 0.4146 -14.0256 0.0000 3 2 0 8.1670 0.4497 10.1931 0.0000 4 2 0 29.0099 1.2851 30.2805 0.0000 5 2 0 10.7067 0.5921 11.8478 0.0000 6 2 0 27.0478 0.5600 27.8278 0.0000 7 2 0 11.3546 0.6175 12.0515 0.0000 8 2 0 14.2722 0.6598 14.6846 0.0000 9 2 0 22.4676 1.4228 21.7966 0.0000 10 2 0 11.8056 0.7592 11.2445 0.0000 -10 3 0 12.0029 1.0816 -12.3630 0.0000 -9 3 0 16.8805 0.9703 17.6016 0.0000 -8 3 0 6.2641 1.2617 6.4792 0.0000 -7 3 0 7.5679 0.6169 -7.9665 0.0000 -6 3 0 1.5646 1.2599 -0.8944 0.0000 -5 3 0 9.4294 0.3651 9.8833 0.0000 -4 3 0 9.8824 0.3024 -9.6179 0.0000 -3 3 0 17.8723 0.3418 15.8712 0.0000 -2 3 0 44.3465 0.3829 -42.6524 0.0000 -1 3 0 16.8798 0.5854 -15.7669 0.0000 0 3 0 7.3903 0.2831 8.0957 0.0000 1 3 0 8.0394 0.2979 6.4243 0.0000 2 3 0 35.8305 1.2096 -34.8735 0.0000 3 3 0 22.7792 0.2572 -20.8507 0.0000 4 3 0 7.0196 0.5691 8.3076 0.0000 5 3 0 1.5492 1.3576 -0.5287 0.0000 6 3 0 1.2447 1.2894 -2.0142 0.0000 7 3 0 2.4622 1.0868 -1.1771 0.0000 8 3 0 13.0172 0.7247 -13.5093 0.0000 9 3 0 3.4019 1.0475 -2.6309 0.0000 -10 4 0 27.3776 1.0565 28.4126 0.0000 -9 4 0 25.3955 0.9893 25.8660 0.0000 -8 4 0 38.2835 0.6122 39.1213 0.0000 -7 4 0 4.9912 0.8322 5.2586 0.0000 -6 4 0 19.9973 0.5527 21.0308 0.0000 -5 4 0 32.6008 0.5171 34.9763 0.0000 -4 4 0 43.8357 1.0607 44.0123 0.0000 -3 4 0 79.0971 0.9544 77.1308 0.0000 -2 4 0 26.9420 0.8133 27.7064 0.0000 -1 4 0 27.0068 0.2655 27.4702 0.0000 0 4 0 95.6900 1.2554 92.6580 0.0000 1 4 0 44.2516 0.8644 43.9996 0.0000 2 4 0 45.8090 0.4054 46.9495 0.0000 3 4 0 15.2980 1.0740 16.2383 0.0000 4 4 0 21.1953 0.7267 21.8020 0.0000 5 4 0 33.7299 1.2569 34.8787 0.0000 6 4 0 25.7324 2.0259 27.0150 0.0000 7 4 0 12.4892 1.1256 13.0331 0.0000 8 4 0 2.3929 1.3006 1.4738 0.0000 9 4 0 18.2519 0.9094 18.2949 0.0000 -10 5 0 2.1458 1.9384 0.3822 0.0000 -9 5 0 3.1226 1.7987 -2.9636 0.0000 -8 5 0 2.6553 1.0475 1.2709 0.0000 -7 5 0 3.7221 0.9227 3.5685 0.0000 -6 5 0 12.5600 0.7538 -12.3607 0.0000 -5 5 0 12.7920 0.5679 13.5095 0.0000 -4 5 0 5.3516 0.6818 5.6671 0.0000 -3 5 0 4.0342 0.8270 2.9908 0.0000 -2 5 0 24.7270 1.0670 23.9949 0.0000 -1 5 0 14.3110 0.3110 14.6176 0.0000 0 5 0 10.0423 0.3562 9.1563 0.0000 1 5 0 4.9591 0.4506 5.6388 0.0000 2 5 0 16.0895 0.5456 -15.5777 0.0000 3 5 0 3.0024 0.9761 -2.4586 0.0000 4 5 0 4.4839 0.8633 -5.1386 0.0000 5 5 0 2.8566 1.2068 2.6214 0.0000 6 5 0 12.4164 1.0090 12.7485 0.0000 7 5 0 12.0569 0.8438 -11.9441 0.0000 8 5 0 4.9026 0.9609 -4.6889 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