#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016478.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_2016478_Fobs loop_ _publ_author_name 'Trilleras, Jorge' 'Low, John N.' 'Cobo, Justo' 'Marchal, Antonio' 'Glidewell, Christopher' _publ_section_title ; Four products from the cyanoacetylation of pyrimidines: hydrogen-bonded dimers, \p-stacked hydrogen-bonded chains and hydrogen-bonded chains of edge-fused rings ; _journal_coeditor_code GA3078 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o149 _journal_page_last o154 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.390 _cell_angle_beta 81.079 _cell_angle_gamma 82.654 _cell_length_a 6.6449 _cell_length_b 8.7262 _cell_length_c 9.4092 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ga3078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jte69 R = 0.04' _shelx_refln_list_code 4 _shelx_F_calc_maximum 80.91 _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 2 0 0 1313.76 1215.57 13.29 o 3 0 0 12.93 11.69 0.62 o 4 0 0 0.39 0.20 0.46 o 5 0 0 153.73 158.09 2.76 o 6 0 0 0.20 0.32 0.91 o 7 0 0 12.12 11.02 1.92 o 8 0 0 35.63 40.37 3.47 o -8 1 0 13.72 7.59 2.35 o -7 1 0 186.65 198.20 9.52 o -6 1 0 5.15 2.39 0.70 o -5 1 0 57.17 54.62 1.48 o -4 1 0 1.80 3.89 0.65 o -3 1 0 1231.88 1161.98 13.74 o -2 1 0 19.35 14.89 0.51 o -1 1 0 20.14 12.25 0.46 o 2 1 0 821.62 789.26 8.81 o 3 1 0 117.40 130.81 1.86 o 4 1 0 245.06 274.36 3.57 o 5 1 0 16.90 17.30 0.84 o 6 1 0 19.23 15.39 1.07 o 7 1 0 0.01 -0.10 1.17 o 8 1 0 18.54 16.23 2.88 o -8 2 0 9.88 7.12 2.60 o -7 2 0 143.02 132.85 5.63 o -6 2 0 383.71 382.02 6.13 o -5 2 0 0.29 0.60 0.60 o -4 2 0 521.63 541.07 6.90 o -3 2 0 460.23 451.48 5.80 o -2 2 0 498.72 499.50 6.57 o -1 2 0 0.33 0.64 0.34 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