#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2003051.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_2003051_Fobs loop_ _publ_author_name 'Miwa, Yoshihisa' 'Mizuno, Takashi' 'Tsuchida, Kazunori' 'Taga, Tooru' 'Iwata, Yutaka' _publ_section_title ; Experimental charge density and electrostatic potential in nicotinamide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 78 _journal_page_last 84 _journal_volume 55 _journal_year 1999 _[local]_cod_data_source_file oa0014NAD150Xsup4.hkl _[local]_cod_data_source_block NAD150X loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc 0 0 2 11.9 11.9 0 0 4 47.9 47.5 0 0 6 4.4 4.7 0 0 8 6.2 7.0 0 0 10 2.7 3.0 0 0 12 5.0 5.3 0 0 14 3.1 3.2 0 0 16 6.9 6.6 0 0 18 2.3 2.2 0 0 20 1.4 1.3 1 0 -20 0.9 0.8 1 0 -18 2.7 2.8 1 0 -16 4.2 4.1 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0.7 1 25 -4 1.6 1.7 1 25 -2 1.8 1.9 1 25 -1 2.1 2.2 1 25 0 1.1 1.1 1 25 1 1.5 1.4 1 25 2 3.6 3.5 1 25 3 4.6 4.5 1 25 4 1.0 1.2 1 25 7 2.7 3.0 1 25 9 1.3 1.6 1 25 12 1.6 1.5 1 25 13 1.1 1.3 1 25 14 0.8 0.5 2 25 -15 1.1 1.0 2 25 -14 0.7 0.5 2 25 -11 1.1 1.0 2 25 -10 0.8 0.8 2 25 -9 0.2 0.2 2 25 -8 1.7 1.7 2 25 -7 1.9 1.8 2 25 -6 0.7 1.0 2 25 -5 1.6 1.4 2 25 -1 1.3 1.2 2 25 0 1.0 1.3 2 25 1 2.7 2.7 2 25 5 1.9 1.9 2 25 8 1.3 1.4 2 25 9 0.9 0.5 2 25 11 1.9 2.0 2 25 12 1.3 1.3 2 25 13 0.8 0.8 3 25 -13 1.0 1.1 3 25 -10 1.7 1.6 3 25 -9 2.2 2.1 3 25 -8 1.6 1.5 3 25 -7 1.0 0.9 3 25 -6 0.8 0.9 3 25 -4 0.6 0.9 3 25 2 1.3 1.4 3 25 4 2.3 2.4 3 25 6 0.6 0.5 3 25 7 1.2 1.2 3 25 8 0.7 0.6 3 25 9 1.2 1.2 3 25 10 2.4 2.3 4 25 -12 1.5 1.4 4 25 -11 1.4 1.3 4 25 -8 0.9 0.8 4 25 -6 1.1 1.0 4 25 1 1.3 0.9 4 25 2 2.4 2.1 4 25 3 0.8 0.6 4 25 5 1.3 1.1 4 25 8 2.2 2.0 5 25 -3 0.7 0.6 5 25 0 1.0 0.7 5 25 1 0.9 0.7 5 25 5 0.8 0.9 5 25 6 1.4 1.3 0 26 0 4.8 4.7 0 26 3 1.7 1.6 0 26 4 5.9 6.3 0 26 8 3.1 3.2 0 26 10 0.7 0.6 0 26 13 1.8 1.8 1 26 -13 0.8 0.6 1 26 -12 1.6 1.4 1 26 -10 1.5 1.4 1 26 -9 1.0 1.0 1 26 -7 1.0 1.0 1 26 -6 3.0 2.8 1 26 -5 0.8 0.5 1 26 -4 2.4 2.6 1 26 -2 5.0 4.6 1 26 -1 1.9 2.0 1 26 1 1.9 1.7 1 26 2 7.9 7.4 1 26 3 1.3 1.8 1 26 6 1.9 1.9 1 26 7 1.5 1.6 1 26 8 0.8 0.7 1 26 9 0.8 0.9 1 26 10 1.0 1.1 1 26 11 1.6 1.4 1 26 12 0.8 0.7 1 26 14 0.8 1.1 2 26 -14 0.9 1.0 2 26 -10 1.3 1.2 2 26 -8 0.8 0.8 2 26 -6 3.1 3.0 2 26 -5 1.1 1.0 2 26 -4 3.7 3.4 2 26 -3 2.7 2.5 2 26 0 4.8 4.4 2 26 1 3.0 3.0 2 26 2 1.3 1.3 2 26 4 1.0 1.0 2 26 5 2.9 3.0 2 26 6 2.2 2.1 2 26 8 1.3 1.3 2 26 10 0.6 0.6 2 26 11 1.2 1.2 2 26 12 1.3 1.4 2 26 13 0.7 0.6 3 26 -12 1.5 1.4 3 26 -8 1.9 1.9 3 26 -7 1.8 1.7 3 26 -6 1.4 1.3 3 26 -5 1.4 1.5 3 26 -4 1.1 1.0 3 26 -2 1.0 1.2 3 26 -1 2.4 2.5 3 26 0 3.3 3.4 3 26 2 1.8 2.1 3 26 3 2.8 2.8 3 26 4 2.5 2.5 3 26 6 1.3 1.4 3 26 9 2.4 2.3 4 26 -11 1.1 0.7 4 26 -10 1.2 1.0 4 26 -9 1.5 1.3 4 26 -6 2.2 1.8 4 26 -3 1.3 1.2 4 26 -2 3.6 3.3 4 26 -1 1.1 0.9 4 26 0 1.9 1.9 4 26 1 1.5 1.3 4 26 2 1.5 1.4 4 26 2 1.5 1.4 4 26 4 2.2 2.0 4 26 5 1.0 0.7 4 26 8 0.8 0.6 5 26 -8 1.3 1.3 5 26 -4 1.8 1.6 5 26 -3 1.1 1.2 5 26 -2 1.7 1.7 5 26 2 1.9 1.9 5 26 3 0.8 0.7 5 26 4 1.0 1.0 5 26 5 1.4 1.3 6 26 -5 1.2 1.1 6 26 -4 1.3 1.3 6 26 0 1.2 1.1 6 26 1 0.6 0.4 0 27 -7 0.6 0.9 0 27 2 4.1 4.1 0 27 3 1.6 1.6 0 27 4 2.3 2.2 0 27 5 3.3 3.3 0 27 6 2.8 2.9 0 27 9 1.1 1.1 0 27 10 1.0 1.0 0 27 11 1.0 0.8 0 27 12 1.0 1.2 0 27 14 1.0 1.1 1 27 -13 1.3 1.2 1 27 -12 1.6 1.5 1 27 -10 0.8 0.7 1 27 -8 1.3 1.3 1 27 -7 1.7 1.6 1 27 -6 3.7 3.7 1 27 -5 2.3 2.4 1 27 -4 4.2 4.2 1 27 -2 0.9 1.5 1 27 0 1.7 1.4 1 27 1 1.4 1.5 1 27 3 4.0 4.2 1 27 4 3.2 3.7 1 27 7 0.9 0.9 1 27 13 1.2 1.2 2 27 -14 1.0 1.0 2 27 -11 0.8 0.8 2 27 -10 0.6 0.6 2 27 -9 0.9 0.8 2 27 -8 3.7 3.3 2 27 -7 2.7 2.5 2 27 -6 2.4 2.3 2 27 -3 1.0 1.1 2 27 -1 1.8 1.7 2 27 1 3.0 2.8 2 27 2 3.1 3.0 2 27 3 1.3 1.1 2 27 4 2.8 2.7 2 27 6 1.1 1.0 2 27 7 0.8 0.8 2 27 10 1.3 1.5 2 27 11 1.0 1.1 3 27 -13 1.0 1.0 3 27 -10 1.5 1.3 3 27 -9 2.0 1.9 3 27 -8 1.4 1.4 3 27 -6 1.1 1.1 3 27 -3 1.0 1.0 3 27 0 2.0 2.0 3 27 1 0.8 0.6 3 27 2 2.8 2.8 3 27 3 0.8 0.8 3 27 4 1.7 2.0 3 27 8 2.5 2.5 3 27 9 1.0 0.8 4 27 -11 1.2 1.1 4 27 -10 1.4 1.3 4 27 -8 1.6 1.2 4 27 -2 1.1 1.0 4 27 0 1.6 1.3 4 27 2 1.5 1.4 4 27 4 1.1 0.9 4 27 6 1.9 1.8 4 27 9 1.2 1.3 5 27 -7 0.8 0.4 5 27 4 1.1 1.0 5 27 5 1.0 1.0 0 28 1 4.0 4.2 0 28 3 2.7 2.9 0 28 6 0.7 1.0 0 28 7 1.6 1.6 0 28 10 0.8 0.7 0 28 12 1.0 0.9 0 28 13 1.1 1.1 1 28 -11 1.1 0.9 1 28 -10 0.9 0.8 1 28 -9 1.2 1.1 1 28 -7 0.8 0.5 1 28 -6 1.4 1.5 1 28 -5 2.3 2.2 1 28 -3 3.2 3.2 1 28 -1 3.3 3.3 1 28 0 1.6 1.7 1 28 1 1.2 1.3 1 28 4 2.5 2.8 1 28 5 1.6 1.7 1 28 8 1.6 1.6 1 28 9 0.9 1.1 1 28 10 1.4 1.3 1 28 12 1.3 1.4 2 28 -13 0.7 0.7 2 28 -12 1.8 1.7 2 28 -10 0.6 0.0 2 28 -8 2.5 1.9 2 28 -7 0.7 0.8 2 28 -6 1.6 1.3 2 28 -5 0.7 0.5 2 28 -3 2.8 2.7 2 28 -2 2.5 2.4 2 28 0 0.7 0.3 2 28 2 2.5 2.5 2 28 3 1.7 1.6 2 28 4 1.1 1.1 2 28 6 1.2 1.2 2 28 8 1.5 1.5 2 28 10 2.2 2.2 3 28 -11 1.0 0.9 3 28 -10 1.2 1.2 3 28 -8 1.2 1.1 3 28 -7 0.9 1.0 3 28 -5 2.3 2.4 3 28 -4 1.3 1.3 3 28 -3 1.1 1.1 3 28 2 1.1 1.2 3 28 5 1.2 1.1 3 28 6 1.4 1.3 3 28 8 2.2 2.2 3 28 9 1.0 1.1 3 28 10 0.6 0.5 4 28 -9 0.8 0.9 4 28 -7 1.6 1.5 4 28 -5 0.8 0.8 4 28 -2 0.9 0.7 4 28 3 1.8 1.8 4 28 5 1.0 0.8 4 28 6 1.4 1.2 4 28 7 1.0 1.0 4 28 8 0.9 0.7 5 28 -4 0.8 0.5 5 28 1 1.2 1.2 0 29 -11 0.8 0.6 0 29 -8 0.9 0.8 0 29 2 2.5 2.5 0 29 3 2.3 2.3 0 29 5 2.2 2.1 0 29 9 1.3 1.3 0 29 10 1.2 1.1 0 29 12 1.0 0.8 1 29 -12 1.5 1.5 1 29 -11 1.9 1.8 1 29 -10 1.4 1.2 1 29 -7 2.6 2.4 1 29 -6 1.1 1.2 1 29 -5 1.9 1.8 1 29 -4 1.7 1.7 1 29 -3 1.4 1.5 1 29 -2 1.0 1.1 1 29 -1 0.6 1.0 1 29 0 1.4 1.5 1 29 1 1.7 1.7 1 29 5 2.3 2.4 1 29 7 1.4 1.3 1 29 8 0.8 0.7 1 29 9 1.4 1.5 1 29 10 1.8 1.9 1 29 11 1.6 1.7 2 29 -9 1.3 1.2 2 29 -8 1.1 1.0 2 29 -7 1.6 1.6 2 29 -5 2.4 2.0 2 29 -3 1.4 1.4 2 29 2 0.6 0.6 2 29 3 3.3 3.2 2 29 4 0.9 0.8 2 29 5 1.6 1.6 2 29 6 1.0 1.1 2 29 7 1.5 1.4 2 29 8 2.5 2.1 2 29 9 1.6 1.8 3 29 -9 1.4 1.3 3 29 -7 1.5 1.5 3 29 -5 0.6 0.8 3 29 0 1.0 1.0 3 29 1 2.0 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0.8 0 31 6 1.5 1.5 0 31 7 1.2 1.0 0 31 8 1.3 1.4 0 31 10 2.4 2.3 1 31 -10 0.7 0.8 1 31 -9 0.8 0.8 1 31 -4 1.0 0.8 1 31 -3 1.8 1.7 1 31 0 1.1 1.0 1 31 1 1.5 1.4 1 31 4 1.5 1.4 1 31 5 1.7 1.5 1 31 6 1.9 1.8 1 31 8 2.3 2.4 1 31 9 1.8 1.7 2 31 -5 2.0 1.8 2 31 -2 0.8 0.4 2 31 -1 0.9 0.8 2 31 3 1.4 1.4 2 31 4 1.1 1.1 2 31 6 1.6 1.6 3 31 -4 1.3 1.2 3 31 4 0.8 0.9 3 31 6 0.7 1.0 4 31 -6 1.2 1.0 4 31 0 0.8 0.8 0 32 -9 0.8 0.5 0 32 -8 0.7 1.0 0 32 1 1.1 1.0 0 32 6 0.9 0.9 1 32 -3 1.1 1.2 1 32 -1 0.9 0.8 1 32 2 0.8 0.8 1 32 4 1.4 1.2 1 32 6 1.5 1.4 1 32 7 0.9 0.9 1 32 8 1.1 1.2 1 32 9 1.6 1.7 2 32 -5 0.9 0.9 2 32 -4 1.5 1.2 2 32 -3 1.2 1.0 2 32 0 1.4 1.4 2 32 2 1.4 1.3 2 32 3 0.6 0.4 2 32 4 1.3 1.2 2 32 5 0.6 0.6 2 32 6 1.1 1.2 2 32 7 1.9 1.9 3 32 -6 1.5 1.3 3 32 -5 1.3 1.1 3 32 -2 1.3 1.3 3 32 0 1.1 1.0 3 32 5 1.8 1.8 4 32 -2 0.9 0.5 0 33 -3 0.7 0.6 0 33 1 0.9 0.8 0 33 2 2.2 1.9 0 33 6 1.7 1.7 0 33 8 1.0 0.9 1 33 -8 0.9 1.0 1 33 -7 0.8 0.6 1 33 -4 2.3 2.1 1 33 -3 1.7 1.6 1 33 -2 1.2 1.2 1 33 0 1.4 1.2 1 33 1 1.2 1.2 1 33 2 1.8 1.6 1 33 4 1.3 1.3 2 33 -6 1.7 1.5 2 33 -5 1.8 1.7 2 33 -4 1.9 1.8 2 33 -2 1.0 0.9 2 33 -1 1.2 1.1 2 33 0 2.0 1.8 3 33 -2 0.9 0.8 3 33 1 0.6 0.4 3 33 2 0.7 0.6 0 34 0 0.9 0.8 0 34 1 1.7 1.6 0 34 4 0.7 0.4 0 34 5 1.2 1.1 1 34 -3 1.7 1.5 1 34 -1 1.2 1.1 2 34 -5 1.0 1.0 2 34 -3 0.9 0.7 2 34 -1 0.7 0.7 2 34 0 0.9 0.8 0 35 1 1.7 1.5 0 35 2 0.6 0.6 0 35 3 2.4 2.2 0 35 4 0.8 0.8 1 35 -3 1.6 1.5 1 35 -1 0.9 0.9 1 35 1 2.2 2.0 2 35 -1 1.5 1.3