#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200106.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_2200106_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 4,6-Dichloro-2-methylthio-5-phenylpyrimidine ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o264 _journal_page_last o265 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4667 _cell_length_b 16.2169 _cell_length_c 19.3176 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bt6016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 4,6-Dichloro-2-methylthio-5-phenylpyrimidine _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 4 0 0 0.69 15.13 6.33 o 6 0 0 9055.60 8761.20 456.33 o 8 0 0 7440.89 8528.32 637.95 o 1 1 0 3930.93 3496.00 130.54 o 3 1 0 7207.29 6771.86 219.36 o 4 1 0 440.51 526.59 18.47 o 5 1 0 4578.64 4420.79 137.90 o 6 1 0 149.97 173.34 12.47 o 7 1 0 172.89 144.86 12.07 o 8 1 0 252.97 249.02 18.57 o 9 1 0 0.03 0.16 15.52 o 0 2 0 9.63 13.99 3.81 o 1 2 0 50.05 50.94 2.89 o 2 2 0 13.82 25.76 2.88 o 3 2 0 2963.82 3015.73 124.06 o 4 2 0 19.52 18.80 4.18 o 5 2 0 46.93 45.14 8.16 o 6 2 0 649.45 716.14 26.89 o 7 2 0 175.95 155.82 11.79 o 8 2 0 158.71 193.09 19.18 o 9 2 0 111.39 104.85 14.14 o 1 3 0 90.09 76.43 2.94 o 2 3 0 6825.87 6665.67 147.29 o 3 3 0 5517.84 5654.22 120.86 o 4 3 0 561.67 635.06 30.46 o 5 3 0 1346.90 1346.06 38.40 o 6 3 0 37.09 45.72 5.57 o 7 3 0 0.77 3.58 5.54 o 8 3 0 1006.46 1040.18 48.85 o 9 3 0 273.89 230.57 27.17 o 1 4 0 7540.34 7554.39 178.42 o 2 4 0 4654.31 4612.61 86.28 o 3 4 0 80.52 69.66 6.49 o 4 4 0 181.49 323.29 15.03 o 5 4 0 60.22 61.35 5.17 o 6 4 0 4836.46 5038.83 201.33 o 7 4 0 13.47 21.13 6.69 o 8 4 0 3153.47 3538.24 193.29 o 9 4 0 84.06 108.60 46.90 o 2 5 0 265.18 242.82 6.60 o 3 5 0 2260.96 2062.84 60.38 o 4 5 0 6.59 12.44 3.82 o 5 5 0 1558.90 1558.35 74.39 o 6 5 0 361.59 387.37 15.67 o 7 5 0 1028.05 1041.59 43.41 o 8 5 0 91.31 59.06 9.51 o 9 5 0 466.47 490.75 55.08 o 0 6 0 1519.75 1424.60 47.70 o 1 6 0 905.28 835.23 20.81 o 2 6 0 74.32 94.82 7.87 o 3 6 0 7146.47 7456.37 732.07 o 4 6 0 477.85 511.74 14.59 o 5 6 0 19.36 13.60 7.07 o 6 6 0 679.68 742.73 32.50 o 7 6 0 317.22 307.82 16.20 o 8 6 0 16.71 6.96 10.29 o 9 6 0 381.49 347.46 24.11 o 1 7 0 374.48 346.94 9.81 o 2 7 0 130.82 151.45 10.08 o 3 7 0 1233.67 1307.06 27.70 o 4 7 0 304.64 292.36 10.35 o 5 7 0 1.17 4.66 3.87 o 6 7 0 230.34 211.99 12.90 o 7 7 0 16.93 16.43 5.15 o 8 7 0 383.28 402.64 29.36 o 9 7 0 33.26 47.34 15.31 o 0 8 0 4505.15 4553.77 113.61 o 1 8 0 3316.86 3461.71 96.33 o 2 8 0 984.43 957.78 19.29 o 3 8 0 266.18 292.28 8.52 o 4 8 0 263.72 322.98 12.98 o 5 8 0 105.09 113.12 7.67 o 6 8 0 957.54 956.47 72.93 o 7 8 0 263.10 259.24 13.81 o 8 8 0 0.24 -1.54 10.19 o 1 9 0 6511.92 6895.73 128.57 o 2 9 0 523.86 519.61 13.35 o 3 9 0 521.83 508.64 15.44 o 4 9 0 6.74 12.48 5.68 o 5 9 0 136.03 143.34 7.83 o 6 9 0 2.67 4.52 10.83 o 7 9 0 1191.37 1211.61 93.80 o 8 9 0 11.55 4.49 16.32 o 0 10 0 2726.25 2695.67 338.41 o 1 10 0 8.34 11.90 3.43 o 2 10 0 12.43 20.18 3.62 o 3 10 0 709.17 814.30 24.99 o 4 10 0 275.89 294.58 12.39 o 5 10 0 83.29 79.06 8.06 o 6 10 0 884.40 896.60 54.32 o 7 10 0 7.65 0.68 9.57 o 8 10 0 24.11 10.83 10.11 o 1 11 0 58.87 66.05 7.13 o 2 11 0 8.28 10.51 6.47 o 3 11 0 0.23 1.51 6.82 o 4 11 0 864.67 928.14 42.36 o 5 11 0 23.93 24.13 7.87 o 6 11 0 0.10 8.42 6.31 o 7 11 0 108.58 98.38 11.90 o 8 11 0 131.52 117.61 14.46 o 0 12 0 55.55 56.05 10.90 o 1 12 0 536.79 555.75 14.59 o 2 12 0 2248.97 2302.26 70.03 o 3 12 0 8.96 8.37 4.56 o 4 12 0 152.45 159.62 14.06 o 5 12 0 13.02 9.08 6.20 o 6 12 0 25.13 -12.31 22.20 o 7 12 0 44.00 47.10 14.69 o 1 13 0 17.12 5.99 7.90 o 2 13 0 25.65 29.83 7.69 o 3 13 0 2503.20 2715.66 103.07 o 4 13 0 19.55 23.93 4.15 o 5 13 0 754.64 792.17 35.21 o 7 13 0 261.83 207.39 20.42 o 0 14 0 1060.34 1113.74 52.00 o 1 14 0 1084.70 1095.20 33.67 o 2 14 0 238.18 227.72 12.15 o 3 14 0 80.30 72.52 5.99 o 4 14 0 11.97 13.53 5.11 o 5 14 0 384.62 420.24 36.89 o 7 14 0 46.79 114.57 32.73 o 1 15 0 7.72 4.20 5.58 o 2 15 0 229.31 242.77 11.54 o 3 15 0 12.13 10.56 7.67 o 4 15 0 150.31 160.23 10.39 o 5 15 0 19.96 49.49 22.00 o 6 15 0 330.52 340.93 43.12 o 0 16 0 6.20 -1.83 10.38 o 1 16 0 231.18 235.39 14.22 o 2 16 0 633.36 650.00 25.96 o 3 16 0 45.83 40.02 7.31 o 4 16 0 486.10 498.43 27.45 o 5 16 0 15.46 20.67 23.09 o 1 17 0 93.01 81.92 8.18 o 2 17 0 14.48 18.20 8.74 o 3 17 0 371.55 319.69 25.57 o 4 17 0 50.60 59.04 21.31 o 5 17 0 120.23 132.91 23.59 o 0 18 0 198.59 212.33 16.98 o 1 18 0 133.94 141.84 13.70 o 2 18 0 548.04 483.84 48.12 o 3 18 0 5.11 0.59 24.38 o 4 18 0 165.14 212.47 30.90 o 5 18 0 152.52 126.14 28.83 o 1 19 0 14.65 18.20 23.04 o 2 19 0 204.02 230.96 32.83 o 3 19 0 0.82 -17.55 27.89 o 4 19 0 12.41 1.19 18.05 o 0 20 0 4.97 16.81 15.62 o 1 20 0 105.10 123.22 25.96 o 2 20 0 32.92 41.14 19.98 o 3 20 0 12.34 -6.03 24.72 o 1 0 1 464.52 317.49 25.96 o 2 0 1 2296.48 2220.51 215.51 o 3 0 1 78.20 84.96 8.85 o 4 0 1 14.34 8.52 3.57 o 5 0 1 44.85 34.35 5.92 o 6 0 1 895.63 944.70 31.18 o 7 0 1 308.58 295.85 20.20 o 8 0 1 0.17 16.08 9.16 o 9 0 1 252.30 284.12 23.68 o -9 1 1 57.10 58.29 11.30 o -8 1 1 68.74 83.35 11.12 o -7 1 1 429.40 382.38 22.14 o -6 1 1 993.88 1014.34 38.21 o -5 1 1 1155.98 1115.03 37.92 o -4 1 1 218.71 238.45 9.16 o -3 1 1 6814.31 6801.48 158.35 o -2 1 1 8580.70 8078.60 209.19 o -1 1 1 2214.16 2062.22 48.26 o 0 1 1 209.04 -0.44 0.44 o 1 1 1 2237.42 1783.65 92.81 o 2 1 1 8580.01 8196.49 327.48 o 3 1 1 6925.11 6278.54 286.73 o 4 1 1 210.92 243.99 10.70 o 5 1 1 1148.23 1118.18 39.53 o 6 1 1 986.58 918.03 34.52 o 7 1 1 427.87 393.59 24.28 o 8 1 1 74.00 58.89 14.75 o 9 1 1 58.24 60.37 17.28 o -9 2 1 11.05 6.18 20.47 o -8 2 1 1045.77 1069.31 73.02 o -7 2 1 2490.97 2550.63 110.69 o -6 2 1 1343.34 1415.87 74.46 o -5 2 1 3458.56 3382.49 111.71 o -4 2 1 2860.69 2784.55 83.08 o -3 2 1 11452.54 11724.05 271.93 o -2 2 1 226.23 235.13 19.11 o -1 2 1 4199.58 4313.62 101.39 o 0 2 1 208.74 205.38 17.72 o 1 2 1 4211.43 4245.17 99.45 o 2 2 1 253.14 252.72 12.95 o 3 2 1 11454.79 9173.23 491.19 o 4 2 1 2842.43 2813.90 109.13 o 5 2 1 3468.97 3115.91 129.00 o 6 2 1 1322.23 1262.24 41.59 o 7 2 1 2492.08 2501.99 108.45 o 8 2 1 1042.65 1069.38 49.03 o 9 2 1 10.18 20.09 12.56 o -9 3 1 362.63 360.35 25.73 o -8 3 1 470.74 497.74 32.27 o -7 3 1 616.75 584.05 36.25 o -6 3 1 1829.71 1845.91 72.70 o -5 3 1 1518.60 1519.76 46.19 o -4 3 1 175.85 210.98 7.10 o -3 3 1 8062.79 8376.76 262.23 o -2 3 1 12678.43 11269.20 559.83 o -1 3 1 1397.86 1362.63 33.60 o 0 3 1 5023.66 4636.62 135.86 o 1 3 1 1319.60 1342.25 27.69 o 2 3 1 12712.53 11469.68 1212.11 o 3 3 1 7960.51 8395.11 323.23 o 4 3 1 173.94 222.49 20.84 o 5 3 1 1522.02 1550.16 49.74 o 6 3 1 1834.37 1845.35 58.05 o 7 3 1 654.17 630.55 28.43 o 8 3 1 486.08 461.31 26.40 o 9 3 1 359.16 361.05 27.75 o -9 4 1 181.26 171.99 16.76 o -8 4 1 148.50 138.40 16.86 o -7 4 1 10.82 13.09 5.12 o -6 4 1 288.98 329.89 18.51 o -5 4 1 1621.17 1714.99 44.91 o -4 4 1 25.80 32.09 2.70 o -3 4 1 3684.12 3705.40 100.76 o -2 4 1 2655.46 2473.03 338.84 o -1 4 1 4685.65 4351.81 134.89 o 0 4 1 4201.25 4179.05 112.58 o 1 4 1 4710.33 4423.55 142.35 o 2 4 1 2696.12 2538.28 55.90 o 3 4 1 3651.55 3594.40 81.37 o 4 4 1 22.97 32.11 4.40 o 5 4 1 1607.86 1568.86 54.24 o 6 4 1 290.45 298.94 12.69 o 7 4 1 9.94 12.47 6.60 o 8 4 1 147.92 177.31 29.37 o 9 4 1 185.79 188.52 17.67 o -9 5 1 14.18 28.23 9.23 o -8 5 1 688.87 663.12 40.09 o -7 5 1 776.28 782.05 43.12 o -6 5 1 1405.08 1436.74 61.21 o -5 5 1 135.60 130.11 6.06 o -4 5 1 344.79 350.33 12.20 o -3 5 1 1388.65 1418.21 32.26 o -2 5 1 2348.67 2505.47 97.28 o -1 5 1 6484.89 6337.88 145.02 o 1 5 1 6487.84 6086.37 175.63 o 2 5 1 2386.21 2429.37 48.84 o 3 5 1 1405.97 1386.60 60.25 o 4 5 1 352.53 336.76 17.45 o 5 5 1 140.36 140.31 8.37 o 6 5 1 1402.02 1416.15 57.36 o 7 5 1 787.93 794.24 35.02 o 8 5 1 696.51 712.48 39.90 o 9 5 1 15.03 3.00 13.23 o -9 6 1 140.28 161.52 16.85 o -8 6 1 607.02 558.36 39.55 o -7 6 1 293.82 277.47 14.43 o -6 6 1 1391.10 1422.73 63.83 o -5 6 1 1634.94 1701.13 43.63 o -4 6 1 7925.84 8000.16 196.54 o -3 6 1 5417.47 5739.98 119.51 o -2 6 1 2447.06 2353.90 54.86 o -1 6 1 269.31 216.22 7.89 o 0 6 1 2079.56 2151.28 80.99 o 1 6 1 283.94 237.27 7.09 o 2 6 1 2365.73 2266.61 44.17 o 3 6 1 5485.90 5967.82 132.26 o 4 6 1 7894.58 7904.29 188.84 o 5 6 1 1628.25 1558.91 115.06 o 6 6 1 1368.58 1356.98 92.86 o 7 6 1 291.27 275.92 15.41 o 8 6 1 598.26 573.43 35.06 o 9 6 1 144.20 165.81 18.91 o -9 7 1 869.07 734.22 81.39 o -8 7 1 743.01 756.62 40.52 o -7 7 1 8.61 11.67 4.96 o -6 7 1 1554.73 1550.96 82.91 o -5 7 1 23.87 26.92 5.38 o -4 7 1 1097.41 1111.69 35.55 o -3 7 1 2269.91 2312.05 77.70 o -2 7 1 1708.69 1591.65 31.76 o -1 7 1 46.40 87.11 3.95 o 0 7 1 1424.55 1339.71 95.44 o 1 7 1 51.00 82.87 3.85 o 2 7 1 1716.50 1546.37 42.34 o 3 7 1 2249.14 2415.96 71.26 o 4 7 1 1076.33 1152.95 28.51 o 5 7 1 20.69 31.05 15.33 o 6 7 1 1561.87 1622.72 86.88 o 7 7 1 10.88 17.20 7.00 o 8 7 1 751.98 687.90 50.36 o 9 7 1 866.33 816.51 53.84 o -8 8 1 164.53 159.33 15.25 o -7 8 1 443.81 464.92 24.17 o -6 8 1 26.74 32.40 5.78 o -5 8 1 934.65 968.77 45.42 o -4 8 1 90.33 100.26 6.50 o -3 8 1 1884.97 1803.04 75.50 o -2 8 1 2481.98 2582.93 59.61 o -1 8 1 2837.84 2829.96 62.73 o 0 8 1 1001.77 1145.27 28.15 o 1 8 1 2872.87 2842.10 55.19 o 2 8 1 2461.62 2613.67 49.87 o 3 8 1 1871.25 1913.92 73.53 o 4 8 1 94.58 103.32 6.70 o 5 8 1 924.76 963.68 43.04 o 6 8 1 27.55 33.33 7.95 o 7 8 1 434.27 401.11 20.07 o 8 8 1 164.41 143.09 21.34 o -8 9 1 755.49 800.89 46.35 o -7 9 1 1043.65 1126.62 57.80 o -6 9 1 625.52 561.76 35.87 o -5 9 1 582.02 570.77 47.64 o -4 9 1 1068.42 1047.84 36.54 o -3 9 1 311.91 317.66 9.38 o -2 9 1 78.69 89.40 5.50 o -1 9 1 1595.48 1569.26 65.87 o 0 9 1 16003.16 15814.26 288.45 o 1 9 1 1581.25 1532.42 29.91 o 2 9 1 87.71 99.58 7.30 o 3 9 1 314.74 315.36 12.32 o 4 9 1 1064.68 1019.93 56.93 o 5 9 1 575.72 608.32 34.99 o 6 9 1 622.41 676.86 48.11 o 7 9 1 1048.28 1149.08 66.06 o 8 9 1 762.51 805.35 53.13 o -8 10 1 32.27 23.64 9.06 o -7 10 1 27.73 39.61 21.66 o -6 10 1 1139.84 1196.23 67.48 o -5 10 1 174.33 165.59 17.83 o -4 10 1 3021.12 3211.50 637.07 o -3 10 1 445.13 468.51 19.06 o -2 10 1 2430.09 2346.47 98.70 o -1 10 1 525.01 510.64 12.46 o 0 10 1 1522.92 1611.94 39.72 o 1 10 1 536.41 539.71 21.41 o 2 10 1 2403.41 2438.12 107.06 o 3 10 1 463.06 479.98 20.84 o 4 10 1 3019.29 2947.88 75.38 o 5 10 1 171.23 165.15 10.67 o 6 10 1 1145.22 1254.43 72.68 o 7 10 1 28.29 36.74 9.93 o 8 10 1 30.90 44.32 11.78 o -8 11 1 79.45 71.75 27.00 o -7 11 1 116.82 116.10 12.91 o -6 11 1 117.08 121.71 7.93 o -5 11 1 891.05 911.50 50.07 o -4 11 1 740.97 786.06 42.60 o -3 11 1 287.56 292.41 16.05 o -2 11 1 453.94 451.60 12.81 o -1 11 1 143.58 134.31 6.10 o 0 11 1 254.64 263.09 9.34 o 1 11 1 158.99 144.90 5.67 o 2 11 1 438.78 415.31 29.47 o 3 11 1 282.30 277.85 9.86 o 4 11 1 736.42 762.81 30.09 o 5 11 1 903.70 927.88 47.04 o 6 11 1 116.28 124.91 25.09 o 7 11 1 109.83 121.87 12.68 o 8 11 1 80.15 61.26 13.58 o -7 12 1 262.25 245.08 18.57 o -6 12 1 14.58 37.68 15.43 o -5 12 1 190.48 169.67 11.23 o -4 12 1 208.93 185.10 29.53 o -3 12 1 38.56 48.76 6.14 o -2 12 1 0.72 3.20 3.49 o -1 12 1 359.88 351.32 12.64 o 0 12 1 49.29 44.35 4.27 o 1 12 1 368.36 355.40 10.87 o 2 12 1 2.09 6.75 3.43 o 3 12 1 36.20 46.94 5.02 o 4 12 1 211.40 222.78 9.90 o 5 12 1 186.41 171.88 10.25 o 6 12 1 16.56 37.53 23.39 o -7 13 1 326.11 315.31 41.58 o -6 13 1 48.74 41.83 16.61 o -5 13 1 182.76 171.12 12.00 o -4 13 1 420.00 424.93 56.70 o -3 13 1 17.48 21.99 7.96 o -2 13 1 345.50 355.67 11.36 o -1 13 1 684.88 691.98 19.67 o 0 13 1 255.25 270.32 9.28 o 1 13 1 650.98 675.85 19.82 o 2 13 1 336.89 337.67 15.31 o 3 13 1 17.89 20.08 4.52 o 4 13 1 417.73 488.80 32.95 o 5 13 1 179.46 167.51 12.82 o 7 13 1 316.82 257.17 38.91 o -7 14 1 97.88 99.68 34.66 o -5 14 1 20.73 19.73 14.78 o -4 14 1 187.04 196.05 13.48 o -3 14 1 11.18 5.71 6.00 o -2 14 1 504.25 560.91 18.75 o -1 14 1 996.49 1061.89 35.98 o 0 14 1 215.16 208.57 8.77 o 1 14 1 1021.77 1037.31 33.16 o 2 14 1 483.92 538.14 19.04 o 3 14 1 11.40 12.59 4.75 o 4 14 1 182.75 185.38 10.39 o 5 14 1 21.48 14.73 17.80 o 7 14 1 100.03 139.09 34.46 o -6 15 1 47.00 49.30 27.99 o -5 15 1 658.17 591.37 49.10 o -4 15 1 150.12 122.10 21.31 o -3 15 1 1014.62 1006.95 45.83 o -2 15 1 129.23 98.48 9.76 o -1 15 1 463.31 472.51 17.39 o 0 15 1 70.89 78.97 5.76 o 1 15 1 469.35 472.23 16.73 o 2 15 1 124.98 104.91 8.86 o 3 15 1 1014.33 1061.07 39.81 o 4 15 1 148.01 149.31 11.42 o 5 15 1 666.09 691.89 70.16 o 6 15 1 48.07 107.69 32.09 o -6 16 1 10.71 30.26 33.87 o -5 16 1 106.17 88.36 27.44 o -4 16 1 193.25 211.55 24.03 o -3 16 1 311.89 337.16 18.73 o -2 16 1 94.98 102.77 8.61 o -1 16 1 60.74 55.00 6.43 o 0 16 1 34.55 52.86 7.01 o 1 16 1 65.02 54.95 6.55 o 2 16 1 99.94 106.90 9.92 o 3 16 1 322.94 290.24 17.33 o 4 16 1 192.98 162.63 17.36 o 5 16 1 106.79 98.20 25.46 o -5 17 1 2.66 -7.27 22.40 o -4 17 1 67.41 84.85 21.36 o -3 17 1 286.93 263.59 29.37 o -2 17 1 142.34 137.82 12.03 o -1 17 1 241.09 229.76 15.22 o 0 17 1 171.47 165.94 12.29 o 1 17 1 227.62 221.06 13.19 o 2 17 1 145.39 149.20 13.38 o 3 17 1 282.87 285.90 18.10 o 4 17 1 68.46 98.99 25.51 o 5 17 1 3.09 -10.83 17.45 o -5 18 1 27.79 9.64 24.08 o -4 18 1 33.31 14.59 21.85 o -3 18 1 75.10 69.31 18.85 o -2 18 1 348.65 381.87 18.90 o -1 18 1 41.91 26.43 9.98 o 0 18 1 15.56 22.02 9.48 o 1 18 1 42.49 42.97 15.97 o 2 18 1 349.07 318.44 19.94 o 3 18 1 77.27 63.17 16.94 o 4 18 1 34.00 35.01 21.16 o 5 18 1 27.02 -8.41 23.98 o -4 19 1 9.27 9.64 21.71 o -3 19 1 156.81 162.73 23.09 o -2 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