#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236932.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_2236932_Fobs loop_ _publ_author_name 'Thanigaimani, Kaliyaperumal' 'Farhadikoutenaei, Abbas' 'Arshad, Suhana' 'Razak, Ibrahim Abdul' 'Balasubramani, Kasthuri' _publ_section_title ; 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine--4-hydroxybenzoic acid (1/1) ; _journal_coeditor_code IS5216 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3415 _journal_page_last o3416 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.419 _cell_angle_beta 83.381 _cell_angle_gamma 89.209 _cell_length_a 6.9923 _cell_length_b 10.2887 _cell_length_c 10.7578 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file is5216Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_kta15_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.91 _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 1 0 0 3791.74 3974.10 44.48 o 2 0 0 2560.94 2683.15 28.01 o 3 0 0 692.86 779.93 7.67 o 4 0 0 1287.71 1474.65 12.91 o 5 0 0 324.41 349.63 3.83 o 6 0 0 9.49 8.33 0.40 o 7 0 0 4.68 5.36 0.37 o 8 0 0 143.61 132.96 2.73 o 9 0 0 44.48 46.19 1.30 o -9 1 0 22.56 20.23 1.17 o -8 1 0 31.30 32.95 1.01 o -7 1 0 25.83 30.24 0.82 o -6 1 0 187.82 183.01 2.20 o -5 1 0 2.26 3.46 0.19 o -4 1 0 955.07 992.90 9.17 o -3 1 0 56.10 59.65 0.80 o -2 1 0 976.64 1044.82 11.56 o -1 1 0 1.82 0.65 0.15 o 1 1 0 46.07 44.55 0.86 o 2 1 0 84.13 68.49 1.18 o 3 1 0 37.52 33.41 0.49 o 4 1 0 9.82 8.14 0.28 o 5 1 0 237.53 255.94 2.91 o 6 1 0 9.76 10.05 0.40 o 7 1 0 17.43 17.15 0.66 o 8 1 0 35.20 28.60 0.84 o -8 2 0 39.46 39.55 1.30 o -7 2 0 610.39 631.72 9.33 o -6 2 0 17.89 16.69 0.82 o -5 2 0 74.61 74.37 1.00 o -4 2 0 68.12 67.89 0.77 o -3 2 0 47.29 50.60 0.80 o -1 2 0 3479.79 3622.17 102.06 o 0 2 0 58.09 60.90 2.03 o 1 2 0 701.49 714.12 22.67 o 2 2 0 21.96 24.62 0.53 o 3 2 0 1366.26 1437.34 14.81 o 4 2 0 267.39 291.41 3.14 o 5 2 0 33.23 28.92 0.78 o 6 2 0 32.09 30.36 0.73 o 7 2 0 0.15 -0.62 0.31 o 8 2 0 57.49 50.31 1.14 o -8 3 0 96.62 93.29 1.96 o -7 3 0 63.49 67.21 1.35 o -6 3 0 18.84 16.65 0.62 o -5 3 0 172.79 168.05 2.48 o -4 3 0 47.53 39.37 0.82 o -3 3 0 336.63 403.21 5.24 o -1 3 0 319.86 345.85 7.00 o 0 3 0 252.83 259.85 8.07 o 1 3 0 728.75 745.32 12.96 o 2 3 0 1025.03 1163.72 33.96 o 3 3 0 635.21 634.41 11.53 o 4 3 0 3.56 2.12 0.16 o 5 3 0 238.85 212.88 2.67 o 6 3 0 97.09 87.64 1.32 o 7 3 0 38.01 35.86 0.85 o 8 3 0 78.17 78.26 1.60 o -8 4 0 40.17 39.27 1.42 o -7 4 0 10.13 9.14 0.61 o -6 4 0 106.43 109.37 2.79 o -5 4 0 113.45 108.15 4.85 o -4 4 0 38.55 35.11 1.06 o -3 4 0 723.85 872.06 26.91 o -2 4 0 838.21 1028.92 13.84 o -1 4 0 0.20 -0.41 0.30 o 0 4 0 80.09 82.87 2.93 o 1 4 0 2091.23 2272.98 34.39 o 2 4 0 2469.91 2743.65 61.00 o 3 4 0 313.49 289.28 6.55 o 4 4 0 90.98 93.48 2.43 o 5 4 0 387.22 397.31 6.46 o 6 4 0 43.53 45.24 1.53 o 7 4 0 66.91 64.50 2.27 o 8 4 0 78.71 69.30 1.65 o -8 5 0 165.05 167.64 3.84 o -7 5 0 0.18 0.41 0.46 o -6 5 0 3.70 3.00 0.52 o -5 5 0 82.22 83.99 2.09 o -3 5 0 1.56 2.22 0.21 o -2 5 0 250.70 308.03 11.71 o -1 5 0 263.08 292.24 9.90 o 1 5 0 0.40 0.99 0.13 o 2 5 0 27.89 37.73 1.15 o 3 5 0 1.68 0.65 0.43 o 4 5 0 8.67 8.72 0.85 o 5 5 0 200.92 197.02 4.70 o 6 5 0 63.76 64.54 1.46 o 7 5 0 6.46 5.72 0.54 o 8 5 0 38.77 43.85 1.73 o -8 6 0 106.72 117.66 3.01 o -7 6 0 6.18 6.99 0.73 o -6 6 0 297.12 288.76 5.71 o -5 6 0 19.04 14.06 1.19 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12 0 1.69 1.80 0.61 o 2 12 0 84.16 92.64 3.46 o 3 12 0 49.17 53.58 2.54 o -2 -12 1 82.00 71.98 2.94 o -1 -12 1 18.38 20.62 1.31 o 2 -12 1 2.22 1.09 0.73 o 3 -12 1 183.80 203.94 5.53 o -4 -11 1 124.32 111.08 7.09 o -3 -11 1 0.35 0.00 0.37 o -2 -11 1 136.74 138.89 4.78 o -1 -11 1 2.08 1.75 0.44 o 2 -11 1 7.38 6.65 0.87 o 3 -11 1 12.69 13.52 1.21 o 4 -11 1 19.66 21.70 1.71 o -5 -10 1 97.99 106.53 6.73 o -4 -10 1 190.67 202.83 5.08 o -3 -10 1 4.53 4.98 0.58 o -2 -10 1 83.29 86.26 3.22 o -1 -10 1 68.43 73.13 2.61 o 0 -10 1 0.02 0.26 0.63 o 1 -10 1 77.47 82.00 2.02 o 2 -10 1 36.46 38.03 1.67 o 3 -10 1 154.13 167.48 4.60 o 4 -10 1 25.75 26.69 1.08 o 5 -10 1 80.71 92.02 2.37 o -6 -9 1 51.23 48.38 3.13 o -5 -9 1 106.72 113.88 6.42 o -4 -9 1 47.24 45.75 1.72 o -3 -9 1 3.02 6.01 0.60 o -2 -9 1 0.05 0.84 0.32 o -1 -9 1 384.23 339.27 10.09 o 0 -9 1 169.38 167.73 3.36 o 1 -9 1 0.13 0.25 0.35 o 2 -9 1 26.56 25.04 1.02 o 3 -9 1 88.01 92.46 3.28 o 4 -9 1 8.34 4.97 0.53 o 5 -9 1 5.61 4.38 0.59 o 6 -9 1 20.97 21.22 1.13 o -6 -8 1 42.88 42.49 1.89 o -5 -8 1 16.95 19.09 1.19 o -4 -8 1 3.16 2.47 0.52 o -3 -8 1 2.63 6.39 1.18 o -2 -8 1 1.77 1.43 0.33 o -1 -8 1 103.78 90.64 2.98 o 0 -8 1 7.95 11.79 0.71 o 1 -8 1 80.26 85.15 1.96 o 2 -8 1 483.44 486.27 8.80 o 3 -8 1 277.98 272.38 5.18 o 4 -8 1 2.08 2.41 0.43 o 5 -8 1 15.95 10.12 0.74 o 6 -8 1 136.23 147.74 3.38 o 7 -8 1 201.89 227.30 4.88 o -7 -7 1 0.23 -0.69 0.49 o -6 -7 1 64.85 68.42 2.45 o -5 -7 1 3.72 3.43 0.61 o -4 -7 1 118.14 122.18 5.58 o -3 -7 1 74.49 74.04 2.13 o -2 -7 1 6.28 10.80 0.76 o -1 -7 1 206.13 192.94 2.51 o 0 -7 1 0.76 2.04 0.38 o 1 -7 1 361.85 389.13 7.02 o 2 -7 1 206.27 213.89 4.12 o 3 -7 1 300.61 324.06 5.23 o 4 -7 1 92.25 91.53 2.16 o 5 -7 1 13.67 16.49 0.92 o 6 -7 1 209.13 203.62 4.29 o 7 -7 1 17.83 16.96 1.08 o -7 -6 1 2.96 1.34 0.50 o -6 -6 1 16.33 17.25 1.09 o -5 -6 1 41.92 40.04 1.64 o -4 -6 1 193.29 197.03 9.25 o -3 -6 1 811.05 795.01 17.29 o -2 -6 1 0.34 0.20 0.19 o -1 -6 1 422.24 466.06 6.34 o 0 -6 1 6.75 9.41 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