#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011967.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_2011967_Fobs loop_ _publ_author_name 'Kubo, Kanji' 'Yamamoto, Emi' 'Mori, Akira' _publ_section_title ; 5-Cyanotropolone and 5-nitrotropolone ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 611 _journal_page_last 613 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.751 _cell_angle_beta 104.796 _cell_angle_gamma 94.410 _cell_length_a 7.5700 _cell_length_b 14.4960 _cell_length_c 6.4950 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high .7577 _[local]_cod_data_source_file fr1319IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' FR1319(II)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.82 _shelx_f_squared_multiplier 1.000 #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_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 .01 .56 .23 o 2 0 0 405.76 399.44 3.07 o 3 0 0 5.71 6.49 .25 o 4 0 0 384.66 404.51 4.44 o 5 0 0 115.37 110.01 1.90 o 6 0 0 5.86 5.08 .42 o 7 0 0 5.28 4.92 .40 o 8 0 0 84.17 83.67 1.88 o 9 0 0 2.92 3.58 .50 o -9 1 0 1.08 -.98 2.02 o -8 1 0 .41 -.21 1.42 o -7 1 0 3.53 2.99 .59 o -6 1 0 5.45 5.40 .58 o -5 1 0 4.21 3.51 .47 o -4 1 0 492.73 549.84 7.37 o -3 1 0 7.69 16.32 .48 o -2 1 0 848.26 858.31 6.56 o -1 1 0 19.98 20.73 .60 o 1 1 0 1314.94 1301.60 6.45 o 2 1 0 80.62 80.99 2.05 o 3 1 0 286.36 286.95 4.62 o 4 1 0 357.02 322.68 5.69 o 5 1 0 31.28 34.23 1.06 o 6 1 0 203.51 216.98 5.97 o 7 1 0 7.75 7.86 .67 o 8 1 0 1.91 1.13 .58 o 9 1 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