#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181058 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213815.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_2213815_Fobs loop_ _publ_author_name 'Jian, Fang-Fang' 'Zhuang, Rui-Rui' 'Xiao, Hai-Lian' 'Zhao, Pu-Su' _publ_section_title ; 1-(3,5-Dimethylphenyl)-3-phenylthiourea ; _journal_coeditor_code HG2224 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2825 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.570 _cell_angle_beta 98.570 _cell_angle_gamma 94.420 _cell_length_a 8.3740 _cell_length_b 9.1870 _cell_length_c 9.8890 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file hg2224Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.57 _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 1042.37 1052.75 2.90 o 2 0 0 1172.05 1211.95 4.44 o 3 0 0 1220.82 1328.24 5.74 o 4 0 0 136.83 147.51 2.32 o 5 0 0 5.39 7.91 0.43 o 6 0 0 0.61 2.17 0.38 o 7 0 0 14.18 13.53 0.72 o 8 0 0 20.64 18.33 0.87 o 9 0 0 11.90 15.13 0.92 o -9 1 0 6.07 6.13 0.75 o -8 1 0 9.67 10.90 0.80 o -7 1 0 52.54 43.55 1.35 o -6 1 0 0.02 0.10 0.58 o -5 1 0 116.98 150.98 2.66 o -4 1 0 470.50 480.89 4.03 o -3 1 0 1130.54 1203.46 5.45 o -2 1 0 13.81 18.29 0.48 o -1 1 0 497.50 549.60 2.31 o 0 1 0 92.62 104.08 3.13 o 1 1 0 7677.06 6520.17 8.85 o 2 1 0 187.57 207.04 2.00 o 3 1 0 70.28 73.10 1.45 o 4 1 0 95.08 90.54 1.91 o 5 1 0 124.43 107.67 2.41 o 6 1 0 32.27 29.89 0.89 o 7 1 0 0.27 0.60 0.73 o 8 1 0 0.09 0.24 0.91 o 9 1 0 13.98 16.55 0.97 o -9 2 0 5.88 6.29 0.73 o -8 2 0 82.36 85.89 2.32 o -7 2 0 43.22 43.81 1.38 o -6 2 0 5.55 4.46 0.48 o -5 2 0 74.15 104.92 2.27 o -4 2 0 1218.91 1402.03 6.99 o -3 2 0 511.16 537.76 3.74 o -2 2 0 728.32 782.83 3.93 o -1 2 0 7844.86 7580.22 11.37 o 0 2 0 30.02 34.19 0.84 o 1 2 0 5346.90 4935.79 9.63 o 2 2 0 1408.50 1417.53 5.91 o 3 2 0 62.42 79.98 1.67 o 4 2 0 292.63 327.38 3.77 o 5 2 0 21.00 20.60 0.70 o 6 2 0 1.42 1.84 0.48 o 7 2 0 0.19 -0.32 0.77 o 8 2 0 12.69 12.37 0.89 o 9 2 0 4.79 5.64 0.80 o -9 3 0 25.00 21.66 1.08 o -8 3 0 15.97 13.99 0.84 o -7 3 0 43.15 42.99 1.33 o -6 3 0 81.53 76.53 2.24 o -5 3 0 55.80 53.00 1.33 o -4 3 0 108.92 140.10 2.36 o -3 3 0 7.50 13.90 0.41 o -2 3 0 227.46 275.61 2.80 o -1 3 0 496.76 624.98 3.95 o 0 3 0 1724.88 1789.75 38.70 o 1 3 0 18.17 24.44 0.72 o 2 3 0 407.53 422.27 3.72 o 3 3 0 340.46 344.20 3.74 o 4 3 0 11.65 10.16 0.53 o 5 3 0 122.58 122.01 2.80 o 6 3 0 97.81 94.98 2.82 o 7 3 0 10.35 10.79 0.75 o 8 3 0 1.77 2.20 0.63 o 9 3 0 1.21 0.60 1.28 o -9 4 0 1.08 1.16 0.65 o -8 4 0 84.14 81.61 2.41 o -7 4 0 0.97 0.80 0.79 o -6 4 0 133.37 139.03 3.04 o -5 4 0 1.12 1.59 0.36 o -4 4 0 77.25 73.08 1.88 o -3 4 0 210.09 209.84 2.95 o -2 4 0 156.77 196.43 2.72 o -1 4 0 35.80 27.51 0.87 o 0 4 0 1909.88 1975.78 34.12 o 1 4 0 226.91 234.12 2.97 o 2 4 0 2.40 3.84 0.34 o 3 4 0 495.31 502.05 5.02 o 4 4 0 114.30 113.30 2.70 o 5 4 0 145.88 138.65 3.21 o 6 4 0 62.99 63.84 2.00 o 7 4 0 0.99 1.76 0.56 o 8 4 0 1.79 1.96 1.23 o 9 4 0 3.46 5.12 0.80 o -9 5 0 2.48 3.13 0.72 o -8 5 0 28.53 29.07 1.11 o -7 5 0 72.15 68.08 2.02 o -6 5 0 1.88 2.66 0.48 o -5 5 0 65.21 58.45 1.55 o -4 5 0 7.62 4.88 0.44 o -3 5 0 426.03 517.08 5.06 o -2 5 0 17.86 14.41 0.55 o -1 5 0 241.01 251.37 3.40 o 0 5 0 521.83 623.14 6.60 o 1 5 0 0.02 0.34 0.51 o 2 5 0 117.50 114.06 2.51 o 3 5 0 4.26 3.31 0.46 o 4 5 0 2.48 3.16 0.51 o 5 5 0 123.23 126.22 3.25 o 6 5 0 5.16 4.88 0.61 o 7 5 0 0.27 0.53 1.02 o 8 5 0 0.34 0.00 1.06 o -9 6 0 0.65 0.50 0.99 o -8 6 0 0.14 -0.68 0.99 o -7 6 0 213.61 231.44 4.53 o -6 6 0 7.85 6.73 0.61 o -5 6 0 7.42 7.43 0.58 o -4 6 0 1.57 1.38 0.43 o -3 6 0 2.11 1.95 0.41 o -2 6 0 112.71 108.44 2.61 o -1 6 0 198.93 211.66 3.52 o 0 6 0 24.41 27.40 0.59 o 1 6 0 320.85 345.60 4.54 o 2 6 0 14.93 14.14 0.70 o 3 6 0 11.74 10.56 0.63 o 4 6 0 9.22 9.26 0.70 o 5 6 0 1.24 0.55 1.01 o 6 6 0 10.78 10.11 0.82 o 7 6 0 0.00 -1.08 1.08 o 8 6 0 0.09 -0.31 1.13 o -9 7 0 12.15 11.26 1.04 o -8 7 0 6.88 6.58 0.73 o -7 7 0 22.13 22.02 0.99 o -6 7 0 224.88 222.90 4.63 o -5 7 0 37.63 38.48 1.20 o -4 7 0 0.50 0.56 0.79 o -3 7 0 41.81 43.62 1.20 o -2 7 0 0.76 1.67 0.48 o -1 7 0 42.83 51.72 1.67 o 0 7 0 15.57 14.62 0.52 o 1 7 0 1.08 1.13 0.43 o 2 7 0 9.26 9.96 0.68 o 3 7 0 7.65 9.55 0.70 o 4 7 0 1.84 2.43 0.56 o 5 7 0 9.79 8.64 0.82 o 6 7 0 8.45 9.68 0.85 o 7 7 0 0.07 -0.50 1.04 o -8 8 0 54.73 53.37 1.66 o -7 8 0 30.17 29.10 1.20 o -6 8 0 0.34 1.30 0.58 o -5 8 0 28.91 30.96 1.13 o -4 8 0 66.40 69.10 2.25 o -3 8 0 6.10 6.20 0.63 o -2 8 0 0.65 1.47 0.92 o -1 8 0 0.00 -0.89 0.89 o 0 8 0 73.42 71.64 1.60 o 1 8 0 0.22 0.29 0.92 o 2 8 0 1.09 -0.29 0.79 o 3 8 0 15.63 16.98 0.97 o 4 8 0 0.56 0.63 1.21 o 5 8 0 3.52 3.72 0.75 o 6 8 0 0.00 -1.26 1.26 o -7 9 0 31.37 31.60 1.37 o -6 9 0 2.37 0.82 1.30 o -5 9 0 14.56 15.75 1.02 o -4 9 0 10.47 11.31 0.91 o -3 9 0 31.78 31.03 1.26 o -2 9 0 2.95 3.83 0.65 o -1 9 0 0.11 -0.15 0.87 o 0 9 0 6.58 7.20 0.52 o 1 9 0 1.45 0.87 1.09 o 2 9 0 0.05 -0.92 0.92 o 3 9 0 0.56 0.99 0.61 o 4 9 0 0.13 -0.29 0.92 o 5 9 0 0.09 -0.20 1.14 o -5 10 0 0.09 1.09 1.23 o -4 10 0 3.42 2.89 0.84 o -3 10 0 28.08 30.16 1.32 o -2 10 0 6.46 4.90 0.87 o -1 10 0 12.62 11.05 0.99 o 0 10 0 1.08 1.54 0.47 o 1 10 0 0.44 0.80 1.02 o 2 10 0 6.93 7.17 0.91 o 3 10 0 2.43 3.16 0.79 o -4 -10 1 6.01 5.72 0.92 o -3 -10 1 1.65 1.04 1.25 o -2 -10 1 12.34 11.67 1.01 o -1 -10 1 1.67 2.03 1.21 o 0 -10 1 6.02 6.46 0.91 o 1 -10 1 0.93 1.79 1.37 o 2 -10 1 9.26 8.37 0.89 o 3 -10 1 9.41 11.12 0.97 o 4 -10 1 1.79 2.03 1.35 o 5 -10 1 29.87 26.54 1.35 o 6 -10 1 5.49 6.03 0.89 o -5 -9 1 3.36 3.93 0.80 o -4 -9 1 0.59 -0.09 0.97 o -3 -9 1 3.50 2.03 1.26 o -2 -9 1 0.21 0.73 0.50 o -1 -9 1 0.27 0.43 0.89 o 0 -9 1 27.34 27.07 1.21 o 1 -9 1 14.69 14.84 0.94 o 2 -9 1 9.27 6.76 0.77 o 3 -9 1 13.08 14.33 0.91 o 4 -9 1 38.02 36.23 1.26 o 5 -9 1 6.68 5.14 0.79 o 6 -9 1 1.61 1.37 1.16 o 7 -9 1 62.97 58.27 1.74 o -6 -8 1 0.30 0.84 1.18 o -5 -8 1 2.16 1.13 1.18 o -4 -8 1 2.70 3.55 0.68 o -3 -8 1 0.07 -0.87 0.87 o -2 -8 1 5.85 6.34 0.65 o -1 -8 1 12.77 12.78 0.75 o 0 -8 1 0.09 0.18 0.81 o 1 -8 1 92.37 89.03 2.29 o 2 -8 1 39.48 38.17 1.14 o 3 -8 1 5.17 4.92 0.63 o 4 -8 1 100.14 97.56 2.54 o 5 -8 1 31.86 30.01 1.09 o 6 -8 1 33.13 28.15 1.16 o 7 -8 1 5.52 6.80 0.73 o 8 -8 1 95.44 92.69 2.58 o -7 -7 1 1.97 -1.06 1.25 o -6 -7 1 0.53 0.94 1.04 o -5 -7 1 0.53 1.09 0.91 o -4 -7 1 6.04 5.40 0.67 o -3 -7 1 0.48 -0.32 0.84 o -2 -7 1 3.01 2.63 0.51 o -1 -7 1 7.14 9.03 0.58 o 0 -7 1 0.03 0.17 0.51 o 1 -7 1 318.54 303.45 4.54 o 2 -7 1 21.04 26.08 0.87 o 3 -7 1 23.49 24.65 0.87 o 4 -7 1 63.08 66.06 1.93 o 5 -7 1 184.78 178.46 3.89 o 6 -7 1 27.38 25.86 1.02 o 7 -7 1 26.30 23.72 1.04 o 8 -7 1 0.49 1.30 1.13 o 9 -7 1 46.30 47.63 1.55 o -8 -6 1 0.10 -0.10 1.18 o -7 -6 1 0.35 0.48 1.08 o -6 -6 1 2.98 3.71 0.60 o -5 -6 1 4.53 4.05 0.63 o -4 -6 1 3.31 3.01 0.50 o -3 -6 1 1.71 1.64 0.41 o -2 -6 1 55.89 55.41 1.62 o -1 -6 1 19.48 19.68 0.70 o 0 -6 1 90.90 94.41 1.67 o 1 -6 1 184.78 179.40 3.21 o 2 -6 1 530.17 596.91 5.64 o 3 -6 1 76.20 93.07 2.43 o 4 -6 1 19.59 17.37 0.70 o 5 -6 1 56.25 61.62 1.76 o 6 -6 1 188.82 194.98 3.95 o 7 -6 1 25.37 26.10 1.02 o 8 -6 1 4.01 3.55 0.67 o 9 -6 1 17.65 16.58 1.08 o -9 -5 1 2.16 1.55 1.37 o -8 -5 1 0.11 0.00 1.04 o -7 -5 1 6.92 6.87 0.73 o -6 -5 1 6.60 6.08 0.63 o -5 -5 1 19.80 23.30 0.89 o -4 -5 1 25.32 22.63 0.82 o -3 -5 1 1.51 8.68 0.53 o -2 -5 1 2.42 0.32 0.55 o -1 -5 1 4.31 4.13 0.39 o 0 -5 1 250.87 232.73 4.67 o 1 -5 1 59.05 54.59 1.59 o 2 -5 1 512.36 539.79 4.78 o 3 -5 1 316.35 343.26 4.01 o 4 -5 1 38.28 38.39 1.20 o 5 -5 1 78.23 88.23 2.36 o 6 -5 1 0.81 1.01 0.43 o 7 -5 1 213.42 200.61 4.12 o 8 -5 1 14.82 15.95 0.87 o 9 -5 1 0.09 0.27 0.92 o -9 -4 1 1.18 1.47 1.23 o -8 -4 1 0.20 -0.09 0.94 o -7 -4 1 4.31 3.89 0.61 o -6 -4 1 19.11 19.18 0.89 o -5 -4 1 1.62 1.23 0.44 o -4 -4 1 0.77 1.26 0.34 o -3 -4 1 121.56 134.77 2.53 o -2 -4 1 463.38 496.10 4.39 o -1 -4 1 21.99 31.63 0.92 o 0 -4 1 1.38 1.52 0.21 o 1 -4 1 1271.75 1442.42 6.73 o 2 -4 1 227.45 270.14 3.06 o 3 -4 1 185.13 234.67 2.97 o 4 -4 1 337.83 388.01 4.06 o 5 -4 1 33.48 31.27 0.89 o 6 -4 1 28.53 37.88 1.16 o 7 -4 1 23.44 25.06 0.92 o 8 -4 1 59.51 57.64 1.74 o 9 -4 1 15.30 12.23 0.94 o -9 -3 1 0.31 -0.82 1.08 o -8 -3 1 0.99 0.09 0.96 o -7 -3 1 26.98 30.04 1.02 o -6 -3 1 95.99 91.96 2.29 o -5 -3 1 73.42 72.09 1.78 o -4 -3 1 69.40 75.99 1.96 o -3 -3 1 30.40 36.21 1.02 o -2 -3 1 977.60 1056.99 5.67 o -1 -3 1 557.28 580.00 3.84 o 0 -3 1 383.43 395.43 5.08 o 1 -3 1 2333.98 2526.73 7.60 o 2 -3 1 103.77 112.38 1.73 o 3 -3 1 52.75 64.20 1.45 o 4 -3 1 431.41 496.89 4.34 o 5 -3 1 92.62 97.66 2.22 o 6 -3 1 17.77 13.83 0.65 o 7 -3 1 9.68 8.03 0.61 o 8 -3 1 84.76 81.14 2.36 o 9 -3 1 21.55 21.20 1.11 o -9 -2 1 29.04 29.14 1.23 o -8 -2 1 3.39 5.24 0.68 o -7 -2 1 23.50 20.09 0.92 o -6 -2 1 144.89 138.00 3.13 o -5 -2 1 228.68 248.93 3.69 o -4 -2 1 115.08 128.69 2.36 o -3 -2 1 92.68 99.03 1.81 o -2 -2 1 196.46 201.42 2.20 o -1 -2 1 222.95 238.24 2.07 o 0 -2 1 1842.47 1846.05 37.12 o 1 -2 1 952.84 1074.97 4.10 o 2 -2 1 883.63 1030.82 4.56 o 3 -2 1 174.32 196.34 2.32 o 4 -2 1 76.91 88.52 1.83 o 5 -2 1 273.71 303.45 3.77 o 6 -2 1 37.81 40.80 1.18 o 7 -2 1 5.43 6.52 0.58 o 8 -2 1 24.20 18.45 0.92 o 9 -2 1 29.54 29.97 1.16 o -9 -1 1 3.29 0.09 1.26 o -8 -1 1 24.41 23.79 1.04 o -7 -1 1 80.24 86.01 2.19 o -6 -1 1 4.13 2.82 0.44 o -5 -1 1 7.07 6.40 0.44 o -4 -1 1 320.59 372.96 3.77 o -3 -1 1 94.44 112.60 1.79 o -2 -1 1 43.63 54.47 1.04 o -1 -1 1 517.84 530.43 2.51 o 0 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0.62 0.11 o 1 1 1 3965.25 3425.91 7.19 o 2 1 1 4.10 3.77 0.20 o 3 1 1 863.98 905.60 5.18 o 4 1 1 24.63 15.42 0.51 o 5 1 1 12.02 10.33 0.51 o 6 1 1 7.12 7.11 0.53 o 7 1 1 0.21 -0.19 0.77 o 8 1 1 2.09 -0.07 0.96 o 9 1 1 4.08 4.05 0.75 o -9 2 1 67.09 64.22 2.03 o -8 2 1 14.77 18.21 0.91 o -7 2 1 35.80 37.64 1.14 o -6 2 1 0.01 -0.05 0.58 o -5 2 1 246.12 291.29 3.86 o -4 2 1 27.45 16.31 0.53 o -3 2 1 144.43 147.62 2.13 o -2 2 1 1219.35 1354.85 5.38 o -1 2 1 4325.21 4209.94 8.81 o 0 2 1 1183.71 1179.90 21.93 o 1 2 1 928.73 853.90 4.32 o 2 2 1 296.10 284.87 2.84 o 3 2 1 0.79 2.87 0.32 o 4 2 1 170.50 171.03 2.82 o 5 2 1 45.57 45.07 1.42 o 6 2 1 4.34 5.24 0.58 o 7 2 1 7.41 5.58 0.68 o 8 2 1 0.03 0.91 0.53 o 9 2 1 1.79 2.85 0.65 o -9 3 1 0.23 0.27 1.08 o -8 3 1 79.25 75.75 2.41 o -7 3 1 60.80 57.01 1.86 o -6 3 1 91.72 100.58 2.60 o -5 3 1 25.33 25.55 0.82 o -4 3 1 213.16 246.95 3.35 o -3 3 1 0.04 -0.38 0.38 o -2 3 1 80.71 83.60 1.62 o -1 3 1 504.99 566.16 3.88 o 0 3 1 71.05 52.81 0.86 o 1 3 1 82.61 67.05 1.43 o 2 3 1 409.31 413.64 3.86 o 3 3 1 117.06 111.36 2.31 o 4 3 1 123.44 112.18 2.51 o 5 3 1 0.18 0.80 0.79 o 6 3 1 3.37 2.22 0.58 o 7 3 1 3.33 3.14 0.58 o 8 3 1 1.71 3.14 0.61 o 9 3 1 5.59 6.46 0.89 o -9 4 1 5.16 1.59 1.37 o -8 4 1 0.17 0.48 0.96 o -7 4 1 25.85 28.64 0.99 o -6 4 1 96.50 89.34 2.60 o -5 4 1 181.96 183.67 3.28 o -4 4 1 45.46 57.95 1.45 o -3 4 1 9.36 6.37 0.39 o -2 4 1 196.07 205.53 2.85 o -1 4 1 124.17 132.98 2.25 o 0 4 1 2.16 1.84 0.20 o 1 4 1 71.44 78.72 1.78 o 2 4 1 153.39 161.79 2.75 o 3 4 1 189.12 166.56 3.07 o 4 4 1 22.63 21.01 0.80 o 5 4 1 144.76 147.89 3.50 o 6 4 1 38.39 34.91 1.14 o 7 4 1 2.12 1.52 0.68 o 8 4 1 1.70 1.37 0.67 o -9 5 1 41.35 40.56 1.45 o -8 5 1 0.94 1.43 0.96 o -7 5 1 0.07 0.00 0.82 o -6 5 1 33.95 36.00 1.01 o -5 5 1 169.94 182.20 3.60 o -4 5 1 43.42 49.75 1.49 o -3 5 1 18.33 22.77 0.72 o -2 5 1 2.82 5.77 0.41 o -1 5 1 77.63 76.40 1.96 o 0 5 1 252.09 252.82 5.04 o 1 5 1 2.23 1.81 0.34 o 2 5 1 1.79 3.69 0.41 o 3 5 1 8.47 9.00 0.58 o 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