#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201674.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_2201674_Fobs loop_ _publ_author_name 'Zheng, Yan' 'Li, Jian-Rong' 'Xie, Ya-Bo' 'Bu, Xian-He' _publ_section_title ; 2,4,6-Trimethyl-1,3,5-tris(2-pyrimidinylthiomethyl)benzene chloroform hemisolvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o923 _journal_page_last o924 _journal_volume 58 _journal_year 2002 _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 110.885 _cell_angle_gamma 90.000 _cell_length_a 18.9568 _cell_length_b 9.9614 _cell_length_c 16.3346 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ww6017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 010909C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.28 _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 5 0 0 7676.69 7644.49 91.90 o 6 0 0 4437.78 5373.41 78.72 o 10 0 0 1694.27 1693.35 60.41 o 11 0 0 2043.05 2202.00 67.48 o 12 0 0 48.66 11.25 30.85 o 13 0 0 97.01 275.05 95.11 o 14 0 0 22.46 -29.88 83.54 o 15 0 0 5.66 83.54 90.93 o 16 0 0 97.65 74.87 104.11 o 17 0 0 104.22 45.95 104.11 o 18 0 0 8.50 73.90 107.64 o 19 0 0 17.07 -68.76 104.75 o 20 0 0 9.11 -100.25 100.25 o 21 0 0 11.63 -39.84 108.93 o 1 1 0 465.85 375.89 19.12 o 3 1 0 7307.58 5607.12 110.21 o 4 1 0 12826.77 12285.43 229.90 o 5 1 0 15115.69 14833.63 97.59 o 6 1 0 6494.68 5575.70 71.49 o 7 1 0 1579.20 1444.01 34.87 o 8 1 0 538.19 442.96 26.21 o 9 1 0 69.44 40.27 20.13 o 10 1 0 369.80 332.35 29.99 o 11 1 0 14.16 20.31 22.34 o 12 1 0 154.28 141.51 57.68 o 13 1 0 338.01 254.19 69.37 o 14 1 0 62.46 -27.53 54.05 o 15 1 0 506.30 520.07 91.90 o 16 1 0 726.04 740.70 126.28 o 17 1 0 32.67 66.99 62.47 o 18 1 0 25.18 -2.99 63.87 o 19 1 0 19.20 41.75 72.47 o 20 1 0 31.83 25.17 73.84 o 21 1 0 0.52 -29.25 86.63 o 2 2 0 41728.63 45459.94 230.76 o 3 2 0 605.63 490.72 74.87 o 4 2 0 8406.04 9939.88 96.46 o 7 2 0 3446.59 4103.28 60.66 o 9 2 0 2520.75 2087.26 48.28 o 10 2 0 722.71 660.00 36.12 o 11 2 0 806.46 812.06 61.53 o 12 2 0 183.26 188.11 30.88 o 13 2 0 287.15 252.39 66.30 o 14 2 0 146.91 91.98 63.96 o 15 2 0 570.52 793.46 93.84 o 16 2 0 2.96 1.77 59.57 o 17 2 0 87.47 46.54 63.75 o 18 2 0 37.53 21.55 67.82 o 19 2 0 0.52 -32.81 69.41 o 20 2 0 54.92 -69.22 69.22 o 1 3 0 2455.19 2403.54 53.14 o 2 3 0 99.01 82.54 21.46 o 4 3 0 8320.11 8553.95 102.44 o 5 3 0 36.88 -0.92 18.53 o 6 3 0 15.38 26.54 18.28 o 7 3 0 1393.21 1182.75 39.53 o 8 3 0 26.80 17.13 21.47 o 9 3 0 224.21 240.30 30.15 o 10 3 0 86.29 51.03 25.66 o 11 3 0 2072.83 2041.17 142.18 o 12 3 0 341.47 418.12 39.89 o 13 3 0 377.31 296.50 85.47 o 14 3 0 1007.57 1158.71 88.68 o 15 3 0 745.68 777.68 99.16 o 16 3 0 22.61 -0.22 60.55 o 17 3 0 128.53 161.35 71.66 o 18 3 0 78.04 111.65 71.09 o 19 3 0 4.01 -34.03 71.50 o 20 3 0 47.92 -11.13 83.46 o 3 4 0 1272.55 1419.18 50.62 o 4 4 0 6895.74 6888.22 104.18 o 5 4 0 1059.35 871.42 42.69 o 6 4 0 4082.51 4177.48 84.50 o 7 4 0 5.73 -17.30 22.01 o 8 4 0 1719.22 1458.84 58.80 o 9 4 0 994.60 861.17 71.65 o 10 4 0 4.11 -14.26 25.85 o 11 4 0 8.71 -13.32 28.32 o 12 4 0 0.42 -13.53 29.34 o 13 4 0 48.79 0.73 52.59 o 14 4 0 1.46 -69.24 69.24 o 15 4 0 272.56 272.47 75.12 o 16 4 0 18.54 42.50 58.63 o 17 4 0 14.57 -20.15 68.49 o 18 4 0 28.60 75.51 76.83 o 19 4 0 7.15 -50.81 73.97 o 1 5 0 2378.82 2550.62 69.54 o 2 5 0 832.33 779.94 44.70 o 3 5 0 1104.68 1002.82 48.87 o 4 5 0 1976.99 1860.02 62.47 o 5 5 0 1403.78 1477.93 94.31 o 6 5 0 202.42 133.72 33.83 o 7 5 0 338.16 412.69 43.72 o 8 5 0 276.18 201.81 35.09 o 9 5 0 0.26 -40.49 40.49 o 10 5 0 981.70 1006.11 50.16 o 11 5 0 0.21 -29.91 29.91 o 12 5 0 0.02 -33.11 33.11 o 13 5 0 900.66 1015.63 101.22 o 14 5 0 54.18 5.95 56.30 o 15 5 0 1.58 31.24 60.31 o 16 5 0 95.04 94.09 70.26 o 17 5 0 0.41 81.90 73.65 o 18 5 0 15.68 1.24 74.95 o 19 5 0 11.86 54.28 85.78 o 1 6 0 720.46 816.17 71.17 o 2 6 0 1034.53 982.70 54.02 o 3 6 0 2082.95 2121.96 73.57 o 4 6 0 482.79 464.33 48.42 o 5 6 0 526.18 536.62 50.11 o 6 6 0 1959.30 1890.19 89.65 o 7 6 0 227.81 183.68 50.29 o 8 6 0 166.64 162.00 42.32 o 9 6 0 200.61 208.22 52.86 o 10 6 0 92.76 101.00 37.03 o 11 6 0 324.52 374.89 49.76 o 12 6 0 50.49 35.34 52.21 o 13 6 0 379.71 431.50 79.42 o 14 6 0 121.76 229.83 77.29 o 15 6 0 0.97 -40.02 63.72 o 16 6 0 1.56 -37.16 91.90 o 17 6 0 40.73 64.30 79.24 o 18 6 0 0.16 0.71 110.21 o 1 7 0 726.48 738.14 111.66 o 2 7 0 46.18 24.87 34.12 o 3 7 0 64.38 27.65 44.98 o 4 7 0 68.59 88.05 49.32 o 5 7 0 174.81 206.73 44.99 o 6 7 0 154.21 276.59 48.78 o 7 7 0 110.75 70.78 42.36 o 8 7 0 1371.29 1243.31 69.40 o 9 7 0 20.36 -18.63 43.11 o 10 7 0 19.68 -1.43 64.42 o 11 7 0 44.57 69.75 44.50 o 12 7 0 32.51 72.84 43.87 o 13 7 0 10.79 0.09 62.05 o 14 7 0 3.66 -21.48 62.71 o 15 7 0 1.51 7.66 73.03 o 16 7 0 3.82 -72.33 72.33 o 17 7 0 5.08 131.24 99.13 o 0 8 0 43.58 4.18 69.08 o 1 8 0 2521.62 2247.94 108.36 o 2 8 0 66.93 145.37 61.21 o 3 8 0 8.42 10.28 49.16 o 4 8 0 330.67 317.39 58.01 o 5 8 0 16.08 24.24 40.77 o 6 8 0 117.68 70.29 42.92 o 7 8 0 3.95 0.91 45.47 o 8 8 0 5.44 -0.17 43.22 o 9 8 0 531.82 638.67 69.44 o 10 8 0 172.48 144.77 48.82 o 11 8 0 38.01 -7.73 43.99 o 12 8 0 304.89 413.40 69.59 o 13 8 0 22.56 66.84 77.84 o 14 8 0 2.15 71.88 84.94 o 15 8 0 27.65 -62.17 82.12 o 1 9 0 43.25 27.67 71.17 o 2 9 0 14.79 -15.10 70.05 o 3 9 0 14.26 9.52 55.78 o 4 9 0 127.19 196.66 65.39 o 5 9 0 53.51 13.60 64.59 o 6 9 0 6.73 60.34 49.87 o 7 9 0 289.97 274.79 59.54 o 8 9 0 0.67 43.99 68.76 o 9 9 0 90.85 79.31 56.62 o 10 9 0 87.68 92.70 58.18 o 11 9 0 9.85 62.51 53.87 o 12 9 0 14.87 15.78 66.81 o 13 9 0 29.87 84.76 87.05 o 0 10 0 246.75 522.46 123.07 o 2 10 0 205.99 136.38 66.98 o 3 10 0 179.05 156.52 66.42 o 4 10 0 203.34 254.64 74.02 o 5 10 0 31.58 29.24 57.43 o 6 10 0 3.40 61.49 59.35 o 7 10 0 81.06 96.21 60.19 o 8 10 0 1.64 41.91 60.96 o 9 10 0 17.86 69.60 63.63 o 10 10 0 56.71 106.74 126.12 o 11 10 0 125.71 84.33 59.84 o 1 11 0 8.11 11.88 71.18 o 2 11 0 7.90 27.12 67.85 o 3 11 0 0.59 89.54 78.95 o 4 11 0 30.03 -27.65 75.08 o 5 11 0 140.50 151.21 86.64 o 6 11 0 31.60 73.30 91.58 o 7 11 0 102.15 55.32 69.19 o -21 1 1 65.52 55.18 92.86 o -20 1 1 10.29 -40.45 65.30 o -19 1 1 35.23 -43.44 70.19 o -18 1 1 20.87 -16.72 65.32 o -17 1 1 345.26 260.06 72.95 o -16 1 1 302.78 439.47 95.59 o -15 1 1 1612.06 1352.77 97.44 o -14 1 1 197.86 116.33 65.49 o -13 1 1 36.78 -7.47 27.94 o -12 1 1 11.04 -9.65 23.50 o -11 1 1 155.70 212.69 47.07 o -10 1 1 762.61 727.77 57.36 o -9 1 1 653.01 690.43 33.09 o -7 1 1 96.55 95.75 21.07 o -6 1 1 1156.73 1072.00 47.88 o -5 1 1 28531.33 27734.57 268.46 o -4 1 1 2179.47 2301.09 38.37 o 4 1 1 2727.18 3291.87 105.55 o 5 1 1 1184.71 1277.37 27.13 o 7 1 1 5848.47 6482.82 155.04 o 8 1 1 26.18 6.78 31.01 o 9 1 1 17.56 -1.12 16.90 o 10 1 1 37.57 41.53 18.16 o 11 1 1 748.53 829.37 57.68 o 12 1 1 2.47 -18.30 47.59 o 13 1 1 319.80 448.68 74.83 o 14 1 1 106.80 171.01 64.23 o 15 1 1 0.94 -28.61 52.01 o 16 1 1 307.60 388.70 179.46 o 17 1 1 552.97 638.43 94.90 o 18 1 1 245.22 209.17 78.04 o 19 1 1 21.54 -25.24 77.12 o 20 1 1 3.31 -76.72 76.72 o -21 2 1 0.01 16.50 76.67 o -20 2 1 21.45 -22.99 125.15 o -19 2 1 0.19 48.76 77.55 o -18 2 1 41.64 -11.44 67.00 o -17 2 1 3.37 23.88 63.54 o -16 2 1 25.38 20.75 56.13 o -15 2 1 59.15 167.64 67.76 o -14 2 1 601.50 674.18 202.43 o -13 2 1 144.19 183.05 34.53 o -11 2 1 2661.50 2409.05 68.44 o -10 2 1 4915.86 4526.87 112.78 o -9 2 1 296.83 326.63 31.45 o -8 2 1 1091.99 905.18 35.08 o -7 2 1 1303.10 1182.28 37.15 o -6 2 1 5847.40 6180.84 93.99 o -5 2 1 378.24 420.55 31.15 o -4 2 1 14181.23 15153.38 131.10 o 3 2 1 5978.72 4794.71 63.92 o 4 2 1 2503.11 2829.34 54.92 o 5 2 1 146.94 189.79 21.24 o 9 2 1 68.29 74.01 28.12 o 10 2 1 755.90 704.05 34.68 o 11 2 1 254.48 402.16 74.22 o 12 2 1 110.58 93.13 52.57 o 13 2 1 60.62 105.66 57.52 o 14 2 1 0.47 35.35 56.96 o 15 2 1 3.19 -17.67 57.52 o 16 2 1 122.99 189.44 67.91 o 17 2 1 192.67 217.80 70.85 o 18 2 1 246.54 239.45 81.81 o 19 2 1 42.84 21.79 96.72 o 20 2 1 15.80 2.53 76.75 o -20 3 1 2.00 -71.08 71.08 o -19 3 1 115.70 136.27 139.29 o -18 3 1 79.99 109.73 78.84 o -17 3 1 10.26 -20.01 63.35 o -16 3 1 40.92 106.87 62.70 o -15 3 1 984.44 978.30 110.37 o -14 3 1 124.44 130.91 60.41 o -13 3 1 0.18 -12.88 30.78 o -12 3 1 1670.33 1483.05 194.08 o -11 3 1 1469.38 1547.85 88.36 o -10 3 1 954.64 1170.07 44.09 o -9 3 1 447.72 319.00 31.69 o -7 3 1 2692.07 2722.67 56.12 o -6 3 1 966.81 974.00 41.36 o -5 3 1 1971.37 2138.69 102.82 o -3 3 1 1642.05 1394.46 42.95 o -2 3 1 1404.67 1203.73 39.78 o 3 3 1 34.76 15.81 19.92 o 4 3 1 41.76 69.36 22.81 o 5 3 1 1098.46 1252.38 38.61 o 8 3 1 17.96 30.98 21.55 o 9 3 1 398.27 452.64 33.43 o 10 3 1 145.39 173.14 57.03 o 11 3 1 1646.92 1467.97 48.26 o 12 3 1 366.99 307.87 84.67 o 13 3 1 83.19 122.53 62.38 o 14 3 1 62.24 67.79 58.73 o 15 3 1 301.13 281.98 74.22 o 16 3 1 0.61 -13.99 56.90 o 17 3 1 3.04 12.26 68.05 o 18 3 1 26.59 -15.75 71.57 o 19 3 1 2.82 -43.98 82.58 o -20 4 1 55.92 -29.44 74.04 o -19 4 1 79.02 64.24 85.30 o -18 4 1 0.04 21.20 74.00 o -17 4 1 3.53 16.94 62.65 o -16 4 1 7.00 8.57 61.90 o -15 4 1 0.19 -17.76 59.93 o -14 4 1 213.26 205.83 70.93 o -13 4 1 600.93 746.93 89.01 o -12 4 1 1742.75 1568.94 140.26 o -11 4 1 640.09 736.67 49.00 o -10 4 1 249.82 203.83 42.57 o -9 4 1 1874.49 1699.42 54.49 o -8 4 1 2180.24 2054.12 112.94 o -7 4 1 25.10 -16.75 24.41 o -5 4 1 6137.79 6764.62 103.90 o -4 4 1 501.02 583.04 36.50 o -2 4 1 1971.36 1789.13 52.43 o -1 4 1 3666.24 2984.33 73.58 o 1 4 1 29.00 31.16 21.46 o 3 4 1 130.57 159.09 30.88 o 4 4 1 583.15 471.19 55.43 o 5 4 1 5.55 -0.64 28.92 o 6 4 1 1672.14 1843.21 73.10 o 8 4 1 515.84 561.58 38.69 o 9 4 1 517.43 614.89 41.84 o 10 4 1 14.00 34.25 29.45 o 11 4 1 490.95 638.07 88.04 o 12 4 1 548.81 462.60 77.01 o 13 4 1 121.80 170.08 63.89 o 14 4 1 59.03 47.63 54.67 o 15 4 1 56.05 106.81 62.17 o 16 4 1 100.78 163.10 80.17 o 17 4 1 4.80 8.53 72.45 o 18 4 1 4.93 -33.64 72.07 o 19 4 1 38.48 47.81 85.13 o -19 5 1 23.13 77.47 74.39 o -18 5 1 15.63 -13.49 72.78 o -17 5 1 0.11 -61.94 61.94 o -16 5 1 6.06 -21.39 63.18 o -15 5 1 0.02 -16.21 58.68 o -14 5 1 54.95 40.77 81.61 o -13 5 1 474.82 520.46 67.32 o -12 5 1 39.16 -27.36 31.73 o -11 5 1 58.02 28.16 33.26 o -10 5 1 173.85 126.90 35.65 o -9 5 1 649.32 722.73 50.78 o -8 5 1 223.67 240.58 42.09 o -7 5 1 365.91 279.00 39.35 o -6 5 1 0.12 -25.06 25.06 o -5 5 1 242.03 181.76 35.71 o -4 5 1 246.08 224.23 34.35 o -3 5 1 913.84 947.27 75.51 o -2 5 1 4100.63 4107.89 87.40 o 0 5 1 421.70 364.13 49.49 o 1 5 1 1448.92 1702.08 69.89 o 2 5 1 2765.40 3031.67 91.42 o 4 5 1 5311.91 5359.85 101.67 o 5 5 1 153.15 208.37 37.13 o 6 5 1 2933.13 3123.56 81.53 o 7 5 1 694.65 745.98 48.67 o 8 5 1 402.08 542.45 45.36 o 9 5 1 52.80 27.48 30.66 o 10 5 1 9.85 -24.34 29.73 o 11 5 1 88.46 42.02 33.58 o 12 5 1 16.32 -5.53 57.52 o 13 5 1 98.12 79.50 61.76 o 14 5 1 286.41 402.65 81.20 o 15 5 1 7.20 -4.33 59.84 o 16 5 1 2.19 -42.12 64.46 o 17 5 1 0.15 -61.17 72.46 o 18 5 1 17.03 83.92 85.49 o -18 6 1 9.32 17.62 76.04 o -17 6 1 0.13 -9.53 66.75 o -16 6 1 7.80 -17.36 65.36 o -15 6 1 42.38 66.86 63.24 o -14 6 1 59.99 -0.40 61.39 o -13 6 1 30.07 81.15 38.74 o -12 6 1 24.55 58.30 38.85 o -11 6 1 634.24 743.04 58.50 o -10 6 1 25.32 -30.34 32.71 o -9 6 1 28.48 109.32 42.74 o -8 6 1 380.66 430.07 76.47 o -7 6 1 275.16 345.86 62.66 o -6 6 1 143.66 163.71 40.21 o -5 6 1 7.60 1.96 30.18 o -4 6 1 860.41 905.35 94.79 o -3 6 1 1899.73 1743.86 65.85 o -2 6 1 1158.70 1400.09 58.69 o -1 6 1 488.98 533.32 41.34 o 0 6 1 29.58 -5.69 25.14 o 2 6 1 507.36 543.70 52.78 o 3 6 1 1.50 22.73 31.69 o 4 6 1 317.12 276.75 41.96 o 5 6 1 7.53 -27.63 37.59 o 6 6 1 70.36 33.86 35.21 o 7 6 1 299.74 419.72 50.32 o 8 6 1 92.20 41.73 32.82 o 9 6 1 0.56 -7.43 32.35 o 10 6 1 10.83 -14.15 34.75 o 12 6 1 20.27 -32.97 43.53 o 13 6 1 97.69 93.94 61.65 o 14 6 1 27.64 25.64 63.12 o 15 6 1 94.25 31.74 74.00 o 16 6 1 27.11 -31.98 88.68 o 17 6 1 19.89 12.87 77.20 o -17 7 1 23.49 94.68 87.29 o -16 7 1 19.79 -61.37 78.82 o -15 7 1 104.72 36.18 71.09 o -14 7 1 66.70 114.47 74.86 o -13 7 1 14.49 55.23 57.05 o -12 7 1 69.30 116.11 44.32 o -11 7 1 99.57 125.25 43.16 o -10 7 1 63.64 63.78 46.09 o -9 7 1 67.26 39.98 43.00 o -8 7 1 594.83 648.84 93.50 o -7 7 1 64.57 50.50 39.63 o -6 7 1 793.34 828.73 144.59 o -5 7 1 63.91 6.40 34.11 o -4 7 1 29.60 12.48 35.99 o -3 7 1 1724.61 1499.17 70.06 o -2 7 1 271.33 186.25 52.86 o -1 7 1 148.01 157.32 50.23 o 0 7 1 34.56 7.12 40.78 o 1 7 1 3.21 -2.94 28.34 o 2 7 1 306.74 283.40 45.65 o 3 7 1 109.92 104.80 38.00 o 4 7 1 430.56 512.31 56.23 o 5 7 1 414.38 387.61 52.86 o 6 7 1 45.91 107.24 44.52 o 7 7 1 92.72 81.75 43.02 o 8 7 1 856.69 937.00 74.43 o 9 7 1 4.22 31.24 48.52 o 10 7 1 250.32 343.67 51.43 o 11 7 1 21.64 -21.75 41.33 o 12 7 1 141.98 112.03 71.09 o 13 7 1 13.57 29.15 76.96 o 14 7 1 130.99 309.05 86.90 o 15 7 1 19.15 104.07 72.80 o 16 7 1 0.04 -56.64 78.37 o -15 8 1 12.92 -16.99 83.86 o -14 8 1 0.52 -74.61 76.54 o -13 8 1 68.70 81.58 63.95 o -12 8 1 32.26 37.28 66.99 o -11 8 1 17.53 18.58 45.63 o -10 8 1 2.83 52.87 67.96 o -9 8 1 1.77 -1.38 43.68 o -8 8 1 0.16 -41.50 41.50 o -7 8 1 31.97 20.69 42.54 o -6 8 1 1419.66 1293.29 71.57 o -5 8 1 963.23 868.62 63.68 o -4 8 1 147.37 147.41 49.96 o -3 8 1 121.60 78.30 53.35 o -2 8 1 239.87 169.56 61.84 o -1 8 1 314.94 248.69 63.22 o 0 8 1 50.56 -5.14 51.32 o 1 8 1 834.57 892.98 87.99 o 2 8 1 953.04 928.43 126.44 o 3 8 1 0.71 7.95 40.59 o 4 8 1 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