#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237770.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_2237770_Fobs loop_ _publ_author_name 'Kiegiel, Katarzyna' 'Starosta, Wojciech' 'Leciejewicz, Janusz' _publ_section_title ; Pyrimidine-4-carboxylic acid ; _journal_coeditor_code BT6903 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o885 _journal_volume 69 _journal_year 2013 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.200 _cell_angle_gamma 90.000 _cell_length_a 6.0080 _cell_length_b 6.3519 _cell_length_c 7.4834 _exptl_crystal_F_000 128.00 _reflns_d_resolution_high 0.8209 _[local]_cod_data_source_file bt6903Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LPM4N1 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.01 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 931.09 887.38 23.64 o 2 0 0 182.18 186.63 8.75 o 3 0 0 111.62 114.71 6.78 o 4 0 0 55.79 56.62 3.36 o 5 0 0 2.59 2.56 1.94 o 6 0 0 0.04 0.74 2.10 o 1 1 0 1279.18 1250.34 146.69 o 2 1 0 236.65 240.32 15.87 o 3 1 0 1.18 0.11 0.84 o 4 1 0 51.63 47.92 1.25 o 5 1 0 76.33 75.64 1.49 o 6 1 0 0.34 -0.86 1.86 o 0 2 0 6725.29 5156.13 265.68 o 1 2 0 469.79 425.26 56.23 o 2 2 0 90.36 89.02 10.14 o 3 2 0 56.71 59.03 7.58 o 4 2 0 34.38 37.16 3.32 o 5 2 0 1.19 2.02 0.53 o 6 2 0 0.16 1.13 1.41 o 1 3 0 293.20 280.95 31.86 o 2 3 0 44.79 45.45 5.22 o 3 3 0 0.06 -1.41 1.59 o 4 3 0 22.80 24.37 2.06 o 5 3 0 40.74 43.57 3.75 o 6 3 0 0.07 -0.23 1.56 o 0 4 0 1002.80 816.58 45.79 o 1 4 0 105.86 101.23 6.32 o 2 4 0 12.54 14.27 1.49 o 3 4 0 8.55 10.25 1.14 o 4 4 0 10.55 14.46 1.59 o 5 4 0 0.14 0.80 1.17 o 1 5 0 47.55 47.65 3.63 o 2 5 0 2.27 1.78 1.20 o 3 5 0 0.53 -2.38 4.17 o 4 5 0 6.47 7.42 1.06 o 5 5 0 13.28 15.41 1.41 o 0 6 0 130.94 116.73 8.81 o 1 6 0 18.93 20.78 1.51 o 2 6 0 0.47 1.45 1.36 o 3 6 0 0.28 1.36 1.41 o 4 6 0 2.41 2.77 0.92 o 1 7 0 8.51 7.51 0.75 o 2 7 0 0.00 -0.42 1.53 o -7 0 1 3.79 4.23 2.27 o -6 0 1 84.72 83.23 3.91 o -5 0 1 52.93 55.46 1.64 o -4 0 1 16.26 14.92 1.27 o -3 0 1 65.86 63.91 3.58 o -2 0 1 12.91 11.57 0.47 o -1 0 1 57.27 69.99 1.32 o 0 0 1 104.95 108.21 6.37 o 1 0 1 51.53 47.29 1.90 o 2 0 1 111.36 126.22 2.94 o 3 0 1 78.41 80.22 2.16 o 4 0 1 15.11 14.95 0.50 o 5 0 1 0.28 0.19 1.77 o 6 0 1 0.10 2.71 2.07 o -6 1 1 6.71 7.71 1.05 o -5 1 1 361.49 347.37 7.75 o -4 1 1 131.35 133.98 6.53 o -3 1 1 62.80 69.96 3.01 o -2 1 1 28.48 32.56 1.04 o -1 1 1 236.81 209.39 26.16 o 0 1 1 28.90 22.14 1.13 o 1 1 1 1.30 0.52 0.42 o 2 1 1 6.94 7.05 0.58 o 3 1 1 33.91 43.00 2.37 o 4 1 1 0.73 -0.90 1.15 o 5 1 1 38.84 36.75 1.21 o 6 1 1 8.16 9.19 0.90 o -6 2 1 60.38 58.63 3.14 o -5 2 1 40.46 43.73 2.29 o -4 2 1 11.94 12.13 0.84 o -3 2 1 29.23 30.48 2.32 o -2 2 1 7.91 7.65 0.27 o -1 2 1 25.20 21.27 3.56 o 0 2 1 50.15 44.85 1.69 o 1 2 1 20.74 16.92 2.69 o 2 2 1 68.99 85.54 9.92 o 3 2 1 40.76 42.71 4.70 o 4 2 1 7.89 7.60 0.37 o 5 2 1 0.10 -0.64 1.37 o 6 2 1 0.17 0.35 1.53 o -6 3 1 3.76 3.42 0.82 o -5 3 1 174.43 186.67 13.40 o -4 3 1 71.99 75.04 7.65 o -3 3 1 13.98 12.81 1.12 o -2 3 1 7.77 7.03 1.16 o -1 3 1 47.20 46.46 3.09 o 0 3 1 6.27 4.80 0.57 o 1 3 1 3.74 3.09 0.66 o 2 3 1 0.83 0.14 0.99 o 3 3 1 14.87 17.22 1.79 o 4 3 1 0.58 1.06 0.66 o 5 3 1 14.94 16.27 0.99 o -6 4 1 23.89 24.37 1.75 o -5 4 1 18.55 22.87 1.79 o -4 4 1 5.77 6.49 0.82 o -3 4 1 2.67 3.47 1.38 o -2 4 1 3.42 4.07 0.62 o -1 4 1 2.77 0.03 1.16 o 0 4 1 16.02 16.38 1.12 o 1 4 1 2.37 1.89 0.41 o 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