#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231730.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_2231730_Fobs loop_ _publ_author_name 'Pan, Mei-Ling' 'Luo, Yang-Hui' 'Mao, Shu-Lin' _publ_section_title ; 6-Methylnicotinic acid ; _journal_coeditor_code XU5270 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2345 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.510 _cell_angle_gamma 90.000 _cell_length_a 3.8788 _cell_length_b 13.6340 _cell_length_c 6.1094 _exptl_crystal_F_000 144.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu5270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pml in P2(1) New: P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.98 _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' 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 0 631.70 594.67 18.60 o 2 0 0 21.05 18.32 1.77 o 3 0 0 3.71 5.24 0.47 o 4 0 0 1.04 0.98 0.58 o 5 0 0 0.09 0.80 1.27 o 1 1 0 1110.83 1116.36 32.70 o 2 1 0 9.91 8.80 0.37 o 3 1 0 9.23 10.69 0.51 o 4 1 0 2.50 1.85 0.33 o 5 1 0 0.28 0.34 0.93 o 1 2 0 565.23 575.43 14.26 o 2 2 0 70.97 75.30 3.06 o 3 2 0 1.10 0.89 0.21 o 4 2 0 9.25 7.05 0.63 o 5 2 0 0.73 -0.74 1.05 o 1 3 0 163.46 161.41 3.51 o 2 3 0 30.69 31.89 1.35 o 3 3 0 16.29 13.18 0.94 o 4 3 0 4.83 4.63 0.53 o 0 4 0 178.59 178.05 4.17 o 1 4 0 195.90 186.97 4.46 o 2 4 0 100.02 99.17 2.95 o 3 4 0 26.84 28.97 1.51 o 4 4 0 1.56 1.02 0.36 o 1 5 0 158.89 158.79 4.04 o 2 5 0 30.68 32.93 1.06 o 3 5 0 26.76 28.56 1.89 o 4 5 0 0.63 0.56 0.47 o 0 6 0 97.84 98.12 2.71 o 1 6 0 113.34 120.22 3.35 o 2 6 0 56.70 60.00 1.90 o 3 6 0 0.09 -0.16 0.23 o 4 6 0 0.49 0.21 0.33 o 1 7 0 148.30 155.03 4.43 o 2 7 0 43.86 45.53 1.83 o 3 7 0 4.49 5.22 0.46 o 4 7 0 2.22 2.77 0.73 o 0 8 0 97.90 88.97 4.84 o 1 8 0 61.43 63.28 2.30 o 2 8 0 15.70 16.94 0.87 o 3 8 0 2.07 1.73 0.35 o 4 8 0 0.66 0.28 0.63 o 1 9 0 16.97 19.46 0.83 o 2 9 0 56.01 55.27 2.52 o 3 9 0 2.02 1.79 0.37 o 4 9 0 0.54 1.32 0.90 o 0 10 0 27.70 30.24 2.20 o 1 10 0 70.04 75.13 3.07 o 2 10 0 49.57 49.29 2.64 o 3 10 0 3.13 2.19 0.45 o 4 10 0 0.60 -0.41 0.75 o 1 11 0 102.19 103.35 4.40 o 2 11 0 40.00 43.69 2.24 o 3 11 0 0.40 1.03 0.40 o 0 12 0 211.72 285.90 25.36 o 1 12 0 92.44 90.76 5.03 o 2 12 0 8.45 8.54 0.81 o 3 12 0 3.54 3.57 0.67 o 1 13 0 7.19 8.29 0.79 o 2 13 0 3.59 3.34 0.54 o 3 13 0 1.53 0.95 0.60 o 0 14 0 2.31 2.78 0.76 o 1 14 0 2.34 2.26 0.48 o 2 14 0 0.85 1.01 0.64 o 3 14 0 4.16 3.75 1.48 o 1 15 0 8.10 9.57 1.06 o 2 15 0 2.85 2.64 0.65 o 0 16 0 13.48 18.20 3.60 o 1 16 0 0.73 1.69 0.65 o 2 16 0 0.96 0.66 0.67 o 1 17 0 2.78 2.85 0.82 o -4 0 1 0.00 -0.06 0.31 o -3 0 1 1.54 2.27 0.55 o -2 0 1 6.99 7.00 0.70 o -1 0 1 244.81 221.77 6.30 o 0 0 1 369.69 322.32 5.19 o 1 0 1 7740.86 9282.90 1184.77 o 2 0 1 221.63 219.46 7.75 o 3 0 1 0.00 -0.18 0.21 o 4 0 1 1.08 1.43 0.66 o -4 1 1 0.63 0.27 0.32 o -3 1 1 21.71 23.62 0.92 o -2 1 1 56.92 70.62 3.12 o -1 1 1 54.11 50.37 1.05 o 0 1 1 761.59 734.33 10.89 o 1 1 1 0.48 0.25 0.16 o 2 1 1 366.39 373.89 12.54 o 3 1 1 0.12 0.32 0.20 o 4 1 1 1.52 2.40 0.58 o -4 2 1 1.95 2.79 0.39 o -3 2 1 36.99 38.71 1.60 o -2 2 1 5.76 6.00 0.35 o -1 2 1 168.62 162.40 3.60 o 0 2 1 455.73 433.38 7.26 o 1 2 1 152.08 156.99 5.27 o 2 2 1 163.57 157.93 4.25 o 3 2 1 23.54 21.71 0.96 o 4 2 1 0.05 -0.04 0.41 o -4 3 1 2.15 2.39 0.51 o -3 3 1 8.03 9.04 0.73 o -2 3 1 45.32 41.70 2.33 o -1 3 1 164.26 128.10 2.94 o 0 3 1 261.36 254.98 4.50 o 1 3 1 4.75 5.01 0.20 o 2 3 1 36.69 32.68 1.39 o 3 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