#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/94/2209416.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_2209416_Fobs loop_ _publ_author_name 'Peng, Tao' 'Yan, Sheng-Jiao' 'Yu, Chu-Yi' 'Huang, Zhi-Tang' _publ_section_title ; 9-(4-Methyoxylbenzoyl)-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-6-one ; _journal_coeditor_code BT2109 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3040 _journal_page_last o3041 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.964 _cell_angle_beta 77.971 _cell_angle_gamma 68.169 _cell_length_a 7.5696 _cell_length_b 9.7246 _cell_length_c 10.4461 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file bt2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60608B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.15 _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 2538.73 2368.81 67.45 o 2 0 0 1810.84 1668.27 26.95 o 3 0 0 388.73 427.88 7.03 o 4 0 0 184.60 211.68 3.68 o 5 0 0 6.57 5.59 0.60 o 6 0 0 29.96 25.83 1.06 o 7 0 0 40.05 37.41 1.89 o 8 0 0 3.11 1.69 0.92 o -7 1 0 12.30 14.61 1.39 o -6 1 0 3.86 4.18 0.78 o -5 1 0 24.61 22.11 0.76 o -4 1 0 235.91 242.14 4.20 o -3 1 0 52.66 58.16 1.19 o -2 1 0 3.12 1.73 0.17 o -1 1 0 96.59 84.79 1.79 o 0 1 0 256.65 248.93 7.19 o 1 1 0 22.38 17.97 0.77 o 2 1 0 251.36 229.77 3.81 o 3 1 0 180.00 172.18 2.96 o 4 1 0 178.21 207.13 3.60 o 5 1 0 2.20 2.66 0.34 o 6 1 0 36.68 34.84 1.23 o 7 1 0 34.43 30.87 1.27 o -7 2 0 3.05 3.26 0.95 o -6 2 0 0.12 0.52 0.67 o -5 2 0 0.02 -0.51 0.50 o -4 2 0 11.27 8.89 0.91 o -3 2 0 41.47 41.07 1.44 o -2 2 0 122.03 114.41 2.04 o -1 2 0 1810.77 1752.40 41.54 o 0 2 0 31.56 20.86 0.87 o 1 2 0 1255.76 1188.98 33.72 o 2 2 0 4189.41 4272.95 214.54 o 3 2 0 1252.63 1271.67 20.38 o 4 2 0 615.86 688.62 11.20 o 5 2 0 53.19 57.41 1.27 o 6 2 0 25.40 28.15 1.09 o 7 2 0 13.21 12.68 0.84 o 8 2 0 65.95 72.48 3.38 o -7 3 0 1.41 0.36 0.84 o -6 3 0 8.38 8.22 1.06 o -5 3 0 0.28 -0.28 0.42 o -4 3 0 0.03 -0.44 0.74 o -3 3 0 16.34 12.87 1.48 o -2 3 0 255.86 276.23 5.68 o -1 3 0 131.66 132.00 2.84 o 0 3 0 1040.15 1053.04 30.04 o 1 3 0 1328.70 1321.28 37.52 o 2 3 0 2529.69 2491.32 39.71 o 3 3 0 351.30 344.34 5.67 o 4 3 0 250.02 254.01 4.32 o 5 3 0 39.86 43.45 1.03 o 6 3 0 8.32 9.23 0.73 o 7 3 0 54.26 52.45 2.66 o 8 3 0 50.13 45.85 2.61 o -6 4 0 4.25 2.98 0.96 o -5 4 0 1.62 1.14 0.61 o -4 4 0 0.71 0.63 0.46 o -3 4 0 16.66 15.08 0.76 o -2 4 0 175.70 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