#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231253.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_2231253_Fobs loop_ _publ_author_name 'Lu, Gui-Fen' 'Lin, Wen-Sheng' 'Zhu, Wei-Hua' 'Ou, Zhong-Ping' _publ_section_title ; Dimethyl 3,5-diethyl-1H-pyrrole-2,4-dicarboxylate ; _journal_coeditor_code PK2335 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2097 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.467 _cell_angle_gamma 90.000 _cell_length_a 4.4697 _cell_length_b 14.6161 _cell_length_c 19.7839 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file pk2335Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qq in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.56 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 71.88 68.97 2.37 o 3 0 0 46.71 37.61 2.75 o 4 0 0 85.60 82.31 2.26 o 5 0 0 15.33 12.93 1.24 o 1 1 0 1277.75 1307.24 25.65 o 2 1 0 184.61 164.70 5.08 o 3 1 0 26.49 30.27 0.85 o 4 1 0 0.05 0.00 0.22 o 5 1 0 15.65 15.53 0.95 o 0 2 0 541.72 471.51 13.40 o 1 2 0 4768.69 4877.43 78.78 o 2 2 0 6.28 8.83 0.37 o 3 2 0 28.77 30.05 0.65 o 4 2 0 79.24 76.44 1.52 o 5 2 0 1.13 0.00 0.51 o 1 3 0 9.07 9.44 1.28 o 2 3 0 112.41 100.68 1.88 o 3 3 0 62.68 58.12 1.02 o 4 3 0 80.70 80.47 1.87 o 5 3 0 1.17 0.65 0.87 o 0 4 0 1941.97 1921.63 54.46 o 1 4 0 4380.22 4341.11 61.73 o 2 4 0 424.15 472.06 6.88 o 3 4 0 4.70 4.73 0.33 o 4 4 0 17.58 19.63 0.83 o 5 4 0 22.32 21.23 1.91 o 1 5 0 13.55 12.58 0.35 o 2 5 0 57.59 59.80 1.11 o 3 5 0 21.11 22.52 0.65 o 4 5 0 8.55 8.85 0.61 o 5 5 0 3.01 3.99 1.21 o 0 6 0 44.05 38.46 1.29 o 1 6 0 72.36 75.18 1.27 o 2 6 0 5.73 7.54 0.35 o 3 6 0 64.21 66.12 1.31 o 4 6 0 1.63 0.77 0.39 o 1 7 0 730.00 811.70 11.63 o 2 7 0 21.24 23.02 0.60 o 3 7 0 150.17 139.80 3.98 o 4 7 0 20.35 21.15 1.50 o 0 8 0 1439.33 1648.68 35.76 o 1 8 0 131.21 125.06 2.03 o 2 8 0 185.64 197.01 3.11 o 3 8 0 110.94 113.66 3.39 o 4 8 0 6.30 8.35 0.63 o 1 9 0 180.74 174.69 3.34 o 2 9 0 134.92 142.56 2.37 o 3 9 0 194.71 187.01 4.01 o 4 9 0 22.30 22.34 0.94 o 0 10 0 315.21 349.39 7.49 o 1 10 0 1.97 2.83 0.33 o 2 10 0 49.08 49.16 1.07 o 3 10 0 1.91 2.55 0.34 o 4 10 0 0.06 0.00 0.38 o 1 11 0 11.96 13.85 0.61 o 2 11 0 10.00 11.92 0.50 o 3 11 0 49.02 48.26 2.01 o 4 11 0 7.55 6.49 0.62 o 0 12 0 255.41 248.60 7.79 o 1 12 0 164.65 170.73 3.30 o 2 12 0 34.43 33.19 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26.41 o -1 3 1 320.78 305.43 4.43 o 0 3 1 332.95 347.02 6.99 o 1 3 1 8.56 8.95 0.48 o 2 3 1 128.07 142.65 2.55 o 3 3 1 107.86 104.42 2.06 o 4 3 1 121.59 119.81 2.16 o 5 3 1 11.35 15.46 1.65 o -5 4 1 0.01 0.00 0.79 o -4 4 1 18.53 19.87 0.82 o -3 4 1 0.10 0.21 0.21 o -2 4 1 538.48 535.27 7.78 o -1 4 1 37.65 32.21 0.61 o 0 4 1 4679.31 4665.33 97.55 o 1 4 1 63.31 74.05 1.52 o 2 4 1 31.35 25.05 0.66 o 3 4 1 13.15 13.10 0.55 o 4 4 1 0.11 0.09 0.29 o 5 4 1 3.75 2.06 1.00 o -5 5 1 5.09 4.34 1.40 o -4 5 1 10.56 8.28 0.59 o -3 5 1 30.38 25.55 0.70 o -2 5 1 664.53 650.83 9.41 o -1 5 1 248.78 267.58 3.95 o 0 5 1 419.48 407.19 7.47 o 1 5 1 836.74 830.02 13.45 o 2 5 1 41.08 53.00 1.13 o 3 5 1 29.72 31.61 0.79 o 4 5 1 2.76 2.91 0.38 o 5 5 1 0.47 0.43 0.87 o -4 6 1 22.61 24.03 0.94 o -3 6 1 23.98 24.12 0.68 o -2 6 1 0.01 0.12 0.21 o -1 6 1 276.02 290.51 4.29 o 0 6 1 2300.97 2358.55 44.49 o 1 6 1 6.68 16.92 0.48 o 2 6 1 131.53 132.02 2.42 o 3 6 1 27.92 23.47 0.68 o 4 6 1 26.96 25.55 0.97 o -4 7 1 3.30 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