#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218826.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_2218826_Fobs loop_ _publ_author_name 'Yamin, B. M.' 'Yousuf, S.' 'Yusof, M. S. M.' 'Zakaria, T. N. D. T.' _publ_section_title ; 1-(2-Methylbenzoyl)-3-m-tolylthiourea ; _journal_coeditor_code SU2052 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1227 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.310 _cell_angle_beta 89.896 _cell_angle_gamma 86.468 _cell_length_a 6.4401 _cell_length_b 10.2009 _cell_length_c 11.4146 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file su2052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bob1048m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 126.13 _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 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o 7 2 0 21.57 24.47 2.05 o -7 3 0 2.81 4.07 0.72 o -6 3 0 24.31 23.25 1.00 o -5 3 0 90.80 79.09 1.74 o -4 3 0 16.94 18.50 0.62 o -3 3 0 33.01 33.97 0.67 o -2 3 0 22.40 25.70 0.52 o -1 3 0 155.24 157.57 2.38 o 0 3 0 129.11 125.33 1.90 o 1 3 0 970.22 1063.23 18.08 o 2 3 0 569.67 658.77 9.59 o 3 3 0 205.54 231.58 4.31 o 4 3 0 31.79 29.70 0.62 o 5 3 0 54.03 56.44 1.80 o 6 3 0 19.46 17.60 2.02 o 7 3 0 0.02 -0.49 1.20 o -7 4 0 0.78 -0.68 1.10 o -6 4 0 45.42 42.13 1.52 o -5 4 0 2.70 5.59 0.89 o -4 4 0 72.24 70.92 1.56 o -3 4 0 104.27 119.67 1.92 o -2 4 0 0.44 -0.01 0.19 o -1 4 0 47.88 43.25 0.77 o 0 4 0 1048.84 1094.12 15.84 o 1 4 0 1.69 0.61 0.20 o 2 4 0 132.21 142.41 2.61 o 3 4 0 562.20 572.69 12.16 o 4 4 0 11.39 9.95 0.45 o 5 4 0 0.85 0.75 0.62 o 6 4 0 33.10 33.55 1.56 o 7 4 0 0.01 -1.73 1.15 o -6 5 0 19.22 19.55 0.97 o -5 5 0 0.65 0.27 0.43 o -4 5 0 492.62 480.25 8.49 o -3 5 0 0.09 0.31 0.22 o -2 5 0 73.12 65.95 1.14 o -1 5 0 176.21 185.41 2.84 o 0 5 0 0.12 0.20 0.16 o 1 5 0 230.94 237.77 3.55 o 2 5 0 45.77 29.00 0.73 o 3 5 0 43.10 52.41 1.17 o 4 5 0 13.91 10.72 0.57 o 5 5 0 18.79 17.07 1.80 o 6 5 0 0.55 0.21 0.79 o 7 5 0 4.57 5.52 1.12 o -6 6 0 18.96 14.49 0.91 o -5 6 0 0.82 -0.09 0.74 o -4 6 0 1.31 1.30 0.40 o -3 6 0 9.03 11.07 0.42 o -2 6 0 395.33 372.46 5.58 o -1 6 0 0.04 0.47 0.24 o 0 6 0 503.50 546.82 10.67 o 1 6 0 84.04 92.47 1.82 o 2 6 0 1.65 1.71 0.26 o 3 6 0 0.13 -0.55 0.39 o 4 6 0 34.01 39.06 1.24 o 5 6 0 8.03 7.79 0.85 o 6 6 0 12.19 13.73 1.24 o -6 7 0 1.81 1.80 0.73 o -5 7 0 46.68 44.15 1.49 o -4 7 0 177.75 176.07 4.06 o -3 7 0 119.89 125.53 2.33 o -2 7 0 2.44 1.72 0.82 o -1 7 0 12.87 13.68 0.43 o 0 7 0 5.29 6.12 0.38 o 1 7 0 0.20 -0.41 0.29 o 2 7 0 0.70 -0.27 0.28 o 3 7 0 15.85 13.91 0.58 o 4 7 0 6.27 5.53 1.02 o 5 7 0 7.57 7.76 0.63 o 6 7 0 0.07 -1.29 0.86 o -5 8 0 8.27 8.27 0.83 o -4 8 0 44.18 40.54 1.78 o -3 8 0 0.03 -0.45 0.46 o -2 8 0 228.22 231.31 4.06 o -1 8 0 88.17 87.08 1.52 o 0 8 0 81.64 85.04 1.79 o 1 8 0 39.42 35.17 1.27 o 2 8 0 3.97 4.65 0.42 o 3 8 0 32.28 30.38 0.91 o 4 8 0 32.38 33.15 1.02 o 5 8 0 20.13 19.81 0.90 o 6 8 0 0.89 0.93 1.09 o -4 9 0 10.20 9.52 0.82 o -3 9 0 184.91 191.67 4.40 o -2 9 0 2.18 2.52 0.77 o -1 9 0 2.64 2.11 0.48 o 0 9 0 11.32 12.25 0.60 o 1 9 0 0.83 0.97 0.47 o 2 9 0 0.33 0.36 0.41 o 3 9 0 0.74 0.19 0.47 o 4 9 0 9.70 10.22 0.89 o 5 9 0 0.11 0.45 0.74 o -3 10 0 22.26 25.08 2.17 o -2 10 0 29.93 36.05 1.35 o -1 10 0 36.09 38.08 1.31 o 0 10 0 3.44 4.20 0.62 o 1 10 0 70.34 67.68 1.61 o 2 10 0 1.43 1.09 0.51 o 3 10 0 0.01 -0.40 0.46 o 4 10 0 2.74 1.61 0.65 o -2 11 0 28.77 31.58 1.77 o -1 11 0 11.21 11.73 0.90 o 0 11 0 16.18 16.44 0.92 o 1 11 0 1.12 1.04 0.56 o 2 11 0 2.85 3.86 0.66 o 3 11 0 1.14 0.33 0.63 o 0 12 0 0.34 1.06 0.70 o 1 12 0 8.07 7.69 0.82 o -3 -11 1 0.36 0.61 0.67 o -2 -11 1 0.52 0.77 0.56 o -1 -11 1 14.02 13.77 1.30 o 0 -11 1 26.91 32.24 1.30 o 1 -11 1 29.63 30.58 1.56 o 2 -11 1 3.35 5.56 0.97 o -4 -10 1 0.83 0.70 0.59 o -3 -10 1 4.14 5.61 0.94 o -2 -10 1 4.54 4.75 0.60 o -1 -10 1 0.95 0.48 0.55 o 0 -10 1 17.67 17.88 0.82 o 1 -10 1 68.43 69.93 1.99 o 2 -10 1 22.94 25.72 1.17 o 3 -10 1 0.20 1.74 1.66 o -5 -9 1 0.42 0.20 0.65 o -4 -9 1 0.13 0.84 0.87 o -3 -9 1 5.50 7.18 0.60 o -2 -9 1 0.20 0.42 0.44 o -1 -9 1 4.65 4.26 0.50 o 0 -9 1 0.76 2.20 0.47 o 1 -9 1 19.91 20.52 0.92 o 2 -9 1 48.71 49.54 2.16 o 3 -9 1 27.11 26.54 1.10 o 4 -9 1 0.96 1.32 0.64 o -6 -8 1 0.09 -0.10 1.15 o -5 -8 1 0.38 0.76 0.59 o -4 -8 1 0.01 -0.44 0.47 o -3 -8 1 3.32 3.11 0.47 o -2 -8 1 28.15 29.10 0.87 o -1 -8 1 0.34 0.50 0.33 o 0 -8 1 0.11 0.35 0.49 o 1 -8 1 0.11 -0.18 0.39 o 2 -8 1 38.20 43.19 1.47 o 3 -8 1 1.75 1.38 0.87 o 4 -8 1 50.93 49.79 1.57 o 5 -8 1 0.18 0.01 0.67 o -6 -7 1 4.14 4.66 1.13 o -5 -7 1 0.00 0.65 0.75 o -4 -7 1 9.66 9.68 0.63 o -3 -7 1 82.93 78.35 2.05 o -2 -7 1 5.44 5.56 0.44 o -1 -7 1 11.72 8.66 0.44 o 0 -7 1 150.19 146.09 2.79 o 1 -7 1 11.35 13.28 0.70 o 2 -7 1 11.45 10.14 0.90 o 3 -7 1 66.62 65.90 1.53 o 4 -7 1 33.21 31.31 1.87 o 5 -7 1 25.03 26.52 1.15 o -6 -6 1 0.00 0.87 0.94 o -5 -6 1 0.00 -0.09 0.46 o -4 -6 1 0.57 0.53 0.44 o -3 -6 1 22.59 23.16 0.80 o -2 -6 1 32.62 32.40 0.83 o -1 -6 1 12.32 12.98 0.68 o 0 -6 1 2.23 1.90 0.23 o 1 -6 1 11.66 11.41 0.36 o 2 -6 1 2.25 2.89 0.26 o 3 -6 1 148.27 151.43 2.91 o 4 -6 1 226.80 241.47 4.50 o 5 -6 1 1.63 0.91 0.54 o 6 -6 1 7.59 5.74 0.79 o -7 -5 1 1.07 2.16 1.15 o -6 -5 1 0.01 0.15 0.79 o -5 -5 1 5.02 5.56 1.08 o -4 -5 1 8.91 10.03 0.64 o -3 -5 1 5.69 5.59 0.55 o -2 -5 1 34.42 26.53 0.69 o -1 -5 1 57.40 67.47 1.12 o 0 -5 1 42.15 41.05 0.75 o 1 -5 1 296.78 291.24 4.36 o 2 -5 1 0.03 -0.19 0.20 o 3 -5 1 2.36 0.85 0.28 o 4 -5 1 58.49 52.94 1.31 o 5 -5 1 3.09 2.88 0.68 o 6 -5 1 28.20 28.99 1.22 o -7 -4 1 13.19 11.86 1.31 o -6 -4 1 0.45 0.70 0.85 o -5 -4 1 7.24 5.76 0.75 o -4 -4 1 65.68 66.44 1.45 o -3 -4 1 3.12 1.35 0.26 o -2 -4 1 19.72 14.07 0.44 o -1 -4 1 100.98 105.62 1.64 o 0 -4 1 73.68 72.38 1.51 o 1 -4 1 2.11 3.69 0.22 o 2 -4 1 84.34 55.20 1.30 o 3 -4 1 5.76 3.51 0.64 o 4 -4 1 148.97 139.08 2.71 o 5 -4 1 215.14 210.35 4.02 o 6 -4 1 26.08 22.20 1.04 o 7 -4 1 3.77 3.82 0.82 o -7 -3 1 3.42 3.02 0.96 o -6 -3 1 8.67 7.58 0.97 o -5 -3 1 1.98 2.50 0.54 o -4 -3 1 9.53 9.64 0.36 o -3 -3 1 728.10 841.27 12.25 o -2 -3 1 40.42 37.98 0.67 o -1 -3 1 41.94 34.91 0.61 o 0 -3 1 1470.95 1582.42 22.87 o 1 -3 1 325.33 325.56 4.80 o 2 -3 1 4.36 3.42 0.44 o 3 -3 1 395.94 392.50 5.82 o 4 -3 1 0.86 2.53 0.55 o 5 -3 1 5.65 5.73 0.51 o 6 -3 1 51.35 49.29 1.55 o 7 -3 1 3.62 5.63 1.13 o -7 -2 1 0.66 0.45 0.89 o -6 -2 1 0.24 0.97 1.16 o -5 -2 1 7.04 7.04 0.44 o -4 -2 1 128.32 132.56 2.11 o -3 -2 1 127.37 138.91 2.16 o -2 -2 1 625.86 655.28 9.55 o -1 -2 1 732.59 722.24 10.47 o 0 -2 1 177.67 159.66 2.81 o 1 -2 1 1626.39 1778.38 25.70 o 2 -2 1 905.01 998.58 14.49 o 3 -2 1 35.43 44.05 0.79 o 4 -2 1 52.20 52.65 1.20 o 5 -2 1 162.39 154.02 2.99 o 6 -2 1 18.35 19.11 0.78 o 7 -2 1 23.59 25.74 1.05 o -7 -1 1 1.13 0.50 1.19 o -6 -1 1 35.06 36.42 1.06 o -5 -1 1 37.57 29.86 0.83 o -4 -1 1 42.82 47.94 0.90 o -3 -1 1 252.52 259.89 3.89 o -2 -1 1 58.53 80.38 1.27 o -1 -1 1 41.64 40.54 0.66 o 0 -1 1 309.68 314.16 5.36 o 1 -1 1 330.31 345.17 5.04 o 2 -1 1 413.28 405.02 6.98 o 3 -1 1 990.77 1106.20 18.89 o 4 -1 1 1.18 0.49 0.24 o 5 -1 1 43.71 43.44 1.13 o 6 -1 1 2.64 2.91 0.73 o 7 -1 1 0.11 -0.09 0.59 o -7 0 1 10.21 10.37 1.01 o -6 0 1 0.23 0.20 0.44 o -5 0 1 25.99 21.28 1.17 o -4 0 1 109.44 121.71 1.96 o -3 0 1 304.92 304.95 4.55 o -2 0 1 46.51 48.32 0.81 o -1 0 1 1564.53 1616.26 23.34 o 0 0 1 8.46 5.32 0.33 o 1 0 1 12.17 11.09 0.27 o 2 0 1 613.79 644.64 11.01 o 3 0 1 137.63 134.22 2.47 o 4 0 1 203.82 222.62 4.04 o 5 0 1 0.29 -0.17 0.32 o 6 0 1 19.74 18.26 0.74 o 7 0 1 1.32 1.43 0.63 o -7 1 1 0.01 0.56 0.61 o -6 1 1 33.52 34.69 1.04 o -5 1 1 0.01 -0.19 0.31 o -4 1 1 102.48 100.70 2.00 o -3 1 1 528.30 569.94 8.37 o -2 1 1 102.75 114.79 1.78 o -1 1 1 499.96 547.31 9.33 o 0 1 1 1.69 1.16 0.11 o 1 1 1 164.90 192.81 2.84 o 2 1 1 75.82 93.64 1.44 o 3 1 1 139.62 136.35 2.09 o 4 1 1 326.71 348.78 6.15 o 5 1 1 62.49 67.02 1.48 o 6 1 1 98.45 102.08 2.19 o 7 1 1 8.07 7.86 1.42 o -7 2 1 7.71 10.30 1.29 o -6 2 1 0.11 0.74 0.80 o -5 2 1 13.08 9.98 0.69 o -4 2 1 200.84 203.08 3.75 o -3 2 1 1505.41 1781.93 25.82 o -2 2 1 151.17 145.26 2.22 o -1 2 1 628.95 649.49 9.46 o 0 2 1 0.37 0.19 0.11 o 1 2 1 25.91 26.48 0.54 o 2 2 1 0.56 1.58 0.23 o 3 2 1 62.47 53.63 0.91 o 4 2 1 0.51 1.80 0.31 o 5 2 1 153.51 152.20 2.92 o 6 2 1 0.37 0.05 0.71 o 7 2 1 3.42 4.73 0.99 o -7 3 1 0.91 0.13 0.65 o -6 3 1 1.74 0.07 0.65 o -5 3 1 67.68 68.64 1.56 o -4 3 1 61.02 61.42 1.42 o -3 3 1 267.61 243.96 5.59 o -2 3 1 3470.31 3589.53 75.57 o -1 3 1 28.20 27.33 0.52 o 0 3 1 138.18 140.98 2.12 o 1 3 1 7149.20 6266.50 123.04 o 2 3 1 61.24 78.38 1.25 o 3 3 1 10.07 12.50 0.83 o 4 3 1 146.10 140.01 2.85 o 5 3 1 49.02 54.99 1.77 o 6 3 1 19.72 19.75 1.18 o 7 3 1 0.55 0.06 0.97 o -7 4 1 5.97 6.80 0.82 o -6 4 1 14.30 10.08 1.25 o -5 4 1 4.41 6.47 0.70 o -4 4 1 37.32 35.76 0.98 o -3 4 1 15.57 13.58 0.43 o -2 4 1 1396.11 1478.42 21.46 o -1 4 1 886.92 872.45 12.69 o 0 4 1 97.60 97.37 1.53 o 1 4 1 606.06 606.14 8.84 o 2 4 1 234.22 253.00 4.48 o 3 4 1 141.95 157.22 4.74 o 4 4 1 25.84 22.74 0.72 o 5 4 1 46.40 45.47 1.62 o 6 4 1 0.39 0.66 0.82 o 7 4 1 0.34 0.23 0.90 o -6 5 1 0.13 -0.06 0.58 o -5 5 1 29.49 20.85 0.93 o -4 5 1 54.45 54.53 1.53 o -3 5 1 24.50 16.71 0.47 o -2 5 1 267.00 286.55 4.31 o -1 5 1 798.05 852.54 12.43 o 0 5 1 126.14 126.80 1.98 o 1 5 1 309.37 369.55 5.45 o 2 5 1 1229.97 1246.01 21.28 o 3 5 1 103.84 93.29 1.87 o 4 5 1 34.57 35.90 0.93 o 5 5 1 13.89 14.83 1.00 o 6 5 1 1.20 2.12 0.78 o 7 5 1 5.98 6.71 1.20 o -6 6 1 5.23 7.52 0.82 o -5 6 1 59.19 50.30 1.59 o -4 6 1 59.04 45.60 2.50 o -3 6 1 304.24 307.91 5.47 o -2 6 1 0.11 0.30 0.20 o -1 6 1 273.52 281.23 6.19 o 0 6 1 457.28 410.66 6.07 o 1 6 1 145.82 144.86 2.48 o 2 6 1 139.04 130.79 2.48 o 3 6 1 160.72 155.69 3.98 o 4 6 1 28.50 26.47 0.85 o 5 6 1 1.93 1.25 2.11 o 6 6 1 0.89 1.66 1.01 o 7 6 1 0.66 2.24 1.16 o -6 7 1 17.47 18.03 2.08 o -5 7 1 18.93 18.01 0.98 o 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