#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200116.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_2200116_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 6-Chloro-2-methylthio-4-[(2-phenylethyl)amino]pyrimidine ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o198 _journal_page_last o199 _journal_volume 57 _journal_year 2001 _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 92.031 _cell_angle_gamma 90.000 _cell_length_a 20.0385 _cell_length_b 11.3580 _cell_length_c 12.0434 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file cf6020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 6-Chloro-4-(2-phenylethyl)amino-2-methylthiopyrimidine _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.22 _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 3 0 0 9059.70 8378.95 286.51 o 4 0 0 9674.94 9016.13 296.47 o 5 0 0 321.76 332.65 21.06 o 6 0 0 427.29 382.72 18.62 o 7 0 0 11151.63 10520.01 348.95 o 8 0 0 2186.46 2004.00 63.40 o 9 0 0 833.91 820.04 33.69 o 10 0 0 109.36 82.50 12.86 o 11 0 0 275.12 228.42 18.19 o 12 0 0 2177.29 2320.35 98.25 o 13 0 0 333.84 392.71 25.85 o 14 0 0 524.95 526.12 29.51 o 15 0 0 639.42 693.77 40.64 o 16 0 0 407.01 390.85 33.63 o 17 0 0 1747.55 1901.46 104.14 o 18 0 0 936.83 933.22 67.22 o 19 0 0 11.07 25.66 27.04 o 20 0 0 112.33 139.03 33.31 o 21 0 0 472.73 515.77 57.85 o 22 0 0 383.43 436.90 51.68 o 23 0 0 103.20 74.41 69.61 o 24 0 0 848.57 856.16 136.82 o 25 0 0 292.20 337.56 91.47 o 3 1 0 351.97 293.20 8.11 o 4 1 0 24862.66 22734.28 497.48 o 5 1 0 1780.91 1593.23 37.87 o 6 1 0 3107.79 3088.26 69.86 o 7 1 0 2318.94 2149.74 46.76 o 8 1 0 129.90 89.22 5.57 o 9 1 0 11.78 10.59 8.64 o 10 1 0 7.86 7.90 7.93 o 11 1 0 1266.76 1224.79 31.15 o 12 1 0 68.82 42.97 9.31 o 13 1 0 308.55 306.04 15.54 o 14 1 0 356.83 353.72 18.82 o 15 1 0 3.38 15.47 11.56 o 16 1 0 238.72 238.40 20.85 o 17 1 0 581.46 621.81 32.13 o 18 1 0 807.19 869.45 43.18 o 19 1 0 73.14 76.27 18.67 o 20 1 0 240.43 223.28 24.14 o 21 1 0 258.23 305.83 32.97 o 22 1 0 110.30 125.41 32.26 o 23 1 0 250.51 210.71 41.61 o 24 1 0 173.95 125.88 43.64 o 25 1 0 3.58 57.53 40.80 o 0 2 0 283.57 345.38 19.14 o 1 2 0 401.22 445.47 14.26 o 2 2 0 8.88 2.95 3.82 o 3 2 0 8.53 6.10 4.30 o 4 2 0 83071.28 84976.40 3406.20 o 5 2 0 1544.95 1418.05 33.57 o 6 2 0 1600.95 1623.53 35.56 o 7 2 0 7391.97 7490.17 140.77 o 8 2 0 7672.49 7884.44 164.05 o 9 2 0 0.03 -3.70 6.33 o 10 2 0 543.37 599.81 18.14 o 11 2 0 1077.54 1213.88 31.56 o 12 2 0 123.06 100.28 6.92 o 13 2 0 576.63 575.22 22.47 o 14 2 0 3560.38 3972.39 114.30 o 15 2 0 356.61 345.23 20.54 o 16 2 0 162.18 154.49 17.62 o 17 2 0 6.41 14.42 16.57 o 18 2 0 12.07 -16.13 16.13 o 19 2 0 639.35 715.56 36.65 o 20 2 0 1.34 29.05 19.80 o 21 2 0 21.09 32.51 27.30 o 22 2 0 10.31 6.14 34.44 o 23 2 0 57.76 -29.94 33.59 o 24 2 0 12.69 -5.99 44.75 o 25 2 0 209.56 202.21 44.05 o 1 3 0 6900.51 6346.77 322.02 o 2 3 0 1030.61 1104.61 74.93 o 3 3 0 3991.47 3596.14 166.80 o 4 3 0 1770.76 1907.51 52.47 o 5 3 0 8520.22 8232.60 229.47 o 6 3 0 4106.51 4095.05 188.66 o 7 3 0 5864.06 5995.27 123.58 o 8 3 0 1341.15 1211.80 31.20 o 9 3 0 2576.22 2599.25 62.49 o 10 3 0 12231.46 12992.17 244.33 o 11 3 0 242.58 253.75 22.48 o 12 3 0 198.72 152.23 11.63 o 13 3 0 26.48 32.11 6.92 o 14 3 0 36.28 27.94 9.15 o 15 3 0 0.03 4.44 12.69 o 16 3 0 15.39 14.13 15.85 o 17 3 0 1026.36 1018.58 44.57 o 18 3 0 61.86 53.83 12.72 o 19 3 0 755.52 894.56 51.74 o 20 3 0 140.17 115.28 21.55 o 21 3 0 126.26 125.15 23.46 o 22 3 0 10.86 32.35 27.17 o 23 3 0 9.87 43.65 35.21 o 24 3 0 7.45 -9.60 31.49 o 25 3 0 4.33 38.31 39.58 o 0 4 0 2160.06 2125.85 77.67 o 1 4 0 1248.73 1498.15 106.46 o 2 4 0 56.80 60.18 12.82 o 3 4 0 2.54 -4.62 4.62 o 4 4 0 2439.64 2461.93 87.88 o 5 4 0 119.60 69.90 10.87 o 6 4 0 234.93 228.53 12.53 o 7 4 0 6374.92 6961.99 195.67 o 8 4 0 14651.60 15934.13 627.01 o 9 4 0 2647.65 2594.89 90.43 o 10 4 0 8074.28 8627.98 219.46 o 11 4 0 351.29 369.93 24.27 o 12 4 0 276.77 316.14 16.22 o 13 4 0 223.06 197.96 19.25 o 14 4 0 175.40 222.27 13.76 o 15 4 0 414.83 403.04 17.84 o 16 4 0 33.53 26.97 11.44 o 17 4 0 332.45 316.16 17.23 o 18 4 0 32.13 24.44 16.86 o 19 4 0 226.10 241.21 25.97 o 20 4 0 21.85 38.84 20.48 o 21 4 0 10.88 15.30 29.08 o 22 4 0 17.35 5.95 31.76 o 23 4 0 5.37 17.34 34.51 o 24 4 0 1.05 -9.93 32.18 o 25 4 0 1.10 28.72 49.25 o 1 5 0 184.07 209.29 36.81 o 2 5 0 5306.90 5079.00 168.55 o 3 5 0 8956.47 9348.93 240.07 o 4 5 0 7877.30 8063.99 339.42 o 5 5 0 4029.73 4248.06 143.21 o 6 5 0 238.37 173.01 17.65 o 7 5 0 402.07 307.83 11.87 o 8 5 0 143.93 116.52 14.85 o 9 5 0 5074.02 4994.81 119.49 o 10 5 0 137.01 119.48 10.44 o 11 5 0 47.07 25.35 9.89 o 12 5 0 288.78 277.51 23.81 o 13 5 0 518.27 480.42 21.80 o 14 5 0 2963.67 3456.72 141.21 o 15 5 0 1701.87 1825.19 59.31 o 16 5 0 9.91 -3.04 12.91 o 17 5 0 297.82 290.37 18.41 o 18 5 0 13.54 14.40 10.71 o 19 5 0 6.14 10.21 8.81 o 20 5 0 13.92 30.62 22.11 o 21 5 0 0.21 9.60 26.15 o 22 5 0 90.29 84.14 31.14 o 23 5 0 26.89 20.49 31.64 o 24 5 0 39.72 81.23 39.40 o 0 6 0 10347.44 10848.63 351.32 o 1 6 0 1198.94 1335.45 92.52 o 2 6 0 344.00 463.84 89.32 o 3 6 0 1038.20 1107.41 40.91 o 4 6 0 3241.25 3818.02 82.13 o 5 6 0 688.53 663.57 26.16 o 6 6 0 4.94 -4.13 8.70 o 7 6 0 2092.29 1938.64 72.00 o 8 6 0 235.13 181.32 15.98 o 9 6 0 13.86 4.55 8.91 o 10 6 0 288.14 265.22 15.23 o 11 6 0 1.83 -3.30 12.14 o 12 6 0 485.29 447.96 25.27 o 13 6 0 91.16 81.67 14.21 o 14 6 0 836.37 792.72 32.74 o 15 6 0 759.04 830.61 41.86 o 16 6 0 11.17 -5.96 18.29 o 17 6 0 48.39 45.68 14.09 o 18 6 0 1.85 -11.31 11.31 o 19 6 0 522.68 579.56 42.83 o 20 6 0 510.56 584.28 50.22 o 21 6 0 210.37 289.52 44.51 o 22 6 0 80.02 66.48 33.41 o 23 6 0 75.96 43.09 33.67 o 1 7 0 178.00 194.53 16.91 o 2 7 0 192.46 213.73 14.36 o 3 7 0 1599.68 1744.04 59.40 o 4 7 0 166.82 191.97 14.32 o 5 7 0 594.32 518.62 18.68 o 6 7 0 176.44 136.57 13.44 o 7 7 0 1095.75 1037.66 26.40 o 8 7 0 0.04 -1.91 9.78 o 9 7 0 361.45 339.73 19.71 o 10 7 0 56.68 30.23 11.02 o 11 7 0 240.47 212.24 17.66 o 12 7 0 23.12 14.33 13.32 o 13 7 0 226.58 255.80 25.44 o 14 7 0 432.27 382.03 22.37 o 15 7 0 166.39 196.94 19.27 o 16 7 0 940.82 940.80 50.44 o 17 7 0 134.89 193.30 26.13 o 18 7 0 110.58 89.56 15.84 o 19 7 0 161.48 196.35 34.72 o 20 7 0 187.25 174.24 35.64 o 21 7 0 0.15 -13.45 47.84 o 22 7 0 125.53 71.13 43.58 o 0 8 0 14.66 44.94 14.48 o 1 8 0 9.57 3.36 10.39 o 2 8 0 473.63 477.03 21.24 o 3 8 0 642.29 538.91 21.95 o 4 8 0 792.04 771.59 26.70 o 5 8 0 217.17 207.42 15.18 o 6 8 0 212.33 194.88 15.17 o 7 8 0 599.53 615.67 24.04 o 8 8 0 93.87 89.78 13.00 o 9 8 0 163.15 167.82 15.25 o 10 8 0 980.45 917.07 40.45 o 11 8 0 271.49 265.25 19.66 o 12 8 0 8.19 9.62 14.83 o 13 8 0 8.32 11.02 14.86 o 14 8 0 48.60 64.62 23.17 o 15 8 0 116.83 134.93 19.44 o 16 8 0 262.56 283.18 25.86 o 17 8 0 143.32 94.27 29.78 o 18 8 0 111.62 100.23 36.17 o 19 8 0 202.66 224.15 37.16 o 20 8 0 1.28 3.51 31.77 o 21 8 0 90.05 118.84 49.87 o 1 9 0 127.43 149.77 15.36 o 2 9 0 446.82 410.10 31.08 o 3 9 0 1485.06 1489.43 49.53 o 4 9 0 537.36 497.04 24.50 o 5 9 0 10.26 -9.74 12.24 o 6 9 0 2047.22 2049.70 78.17 o 7 9 0 327.18 340.34 26.28 o 8 9 0 299.01 285.58 19.20 o 9 9 0 625.80 561.82 27.53 o 10 9 0 1130.95 1116.92 44.76 o 11 9 0 70.36 81.94 15.47 o 12 9 0 20.79 38.53 17.57 o 13 9 0 365.71 426.31 61.25 o 14 9 0 428.17 411.72 35.03 o 15 9 0 7.69 2.06 24.76 o 16 9 0 184.16 143.61 34.66 o 17 9 0 244.98 269.73 46.50 o 18 9 0 21.59 12.72 32.04 o 19 9 0 59.60 41.17 42.28 o 20 9 0 98.74 135.65 41.56 o 0 10 0 71.64 57.07 21.01 o 1 10 0 8.36 6.19 13.49 o 2 10 0 12.59 14.80 14.57 o 3 10 0 126.44 96.04 16.31 o 4 10 0 137.78 160.89 20.37 o 5 10 0 553.95 618.55 28.95 o 6 10 0 197.04 191.67 21.24 o 7 10 0 4.21 14.00 21.27 o 8 10 0 399.91 329.05 23.73 o 9 10 0 56.59 30.10 20.96 o 10 10 0 102.30 61.35 24.85 o 11 10 0 8.48 9.79 23.28 o 12 10 0 199.70 234.14 32.55 o 13 10 0 0.28 4.67 31.57 o 14 10 0 44.61 76.28 27.12 o 15 10 0 416.53 370.44 56.99 o 16 10 0 113.04 103.26 39.43 o 17 10 0 91.20 86.84 42.41 o 18 10 0 94.79 86.13 38.44 o 19 10 0 20.07 98.85 41.48 o 1 11 0 0.06 17.89 21.51 o 2 11 0 233.37 188.88 27.46 o 3 11 0 6.34 29.28 20.35 o 4 11 0 150.42 148.58 22.18 o 5 11 0 134.79 165.23 24.15 o 6 11 0 187.26 138.70 21.78 o 7 11 0 152.16 162.53 26.87 o 8 11 0 281.11 343.82 36.31 o 9 11 0 155.63 148.25 30.35 o 10 11 0 136.99 203.15 34.66 o 11 11 0 149.86 165.62 35.12 o 12 11 0 1075.97 1172.11 87.39 o 13 11 0 229.21 229.00 47.41 o 14 11 0 12.23 -11.34 34.36 o 15 11 0 158.93 168.98 53.21 o 16 11 0 649.79 805.11 83.02 o 17 11 0 489.06 683.53 213.06 o 0 12 0 898.29 970.87 84.77 o 1 12 0 431.50 452.08 44.04 o 2 12 0 12.34 49.12 72.83 o 3 12 0 6.13 57.29 29.44 o 4 12 0 47.09 33.56 35.82 o 5 12 0 11.58 -8.71 27.06 o 6 12 0 62.66 106.48 31.06 o 7 12 0 435.29 484.01 55.65 o 8 12 0 3.99 -23.01 30.57 o 9 12 0 166.57 143.51 35.19 o 10 12 0 75.77 75.44 62.47 o 11 12 0 177.41 143.68 46.76 o 12 12 0 0.01 -11.41 37.38 o 13 12 0 18.65 43.35 39.39 o 14 12 0 70.95 26.57 41.56 o 15 12 0 86.89 77.55 54.66 o 1 13 0 0.92 2.33 33.04 o 2 13 0 28.98 69.99 44.68 o 3 13 0 2.10 14.73 48.58 o 4 13 0 212.65 188.57 43.69 o 5 13 0 0.19 0.71 33.45 o 6 13 0 1.15 -38.24 38.24 o 7 13 0 9.98 28.84 39.02 o 8 13 0 41.80 22.87 61.02 o 9 13 0 0.33 7.71 85.78 o 10 13 0 12.79 78.58 66.20 o 11 13 0 60.44 20.63 53.94 o 12 13 0 214.32 298.28 64.87 o 0 14 0 392.58 463.14 77.44 o 1 14 0 18.49 39.97 37.88 o 2 14 0 35.64 68.41 41.10 o 3 14 0 180.90 122.04 85.09 o 4 14 0 103.32 62.91 55.46 o 5 14 0 163.45 121.79 63.17 o 6 14 0 55.90 -1.52 55.84 o 7 14 0 135.26 56.67 49.47 o 8 14 0 0.00 13.76 59.19 o -25 1 1 47.11 131.05 55.71 o -24 1 1 3.37 61.30 39.43 o -23 1 1 3.51 -0.75 36.65 o -22 1 1 87.19 99.37 38.95 o -21 1 1 394.65 488.60 59.39 o -20 1 1 86.48 77.87 20.14 o -19 1 1 50.07 61.34 23.44 o -18 1 1 273.93 241.53 21.94 o -17 1 1 203.93 187.51 19.26 o -16 1 1 453.98 403.70 23.77 o -15 1 1 22.97 28.34 13.17 o -14 1 1 1557.22 1642.76 45.53 o -13 1 1 7.94 -9.98 9.98 o -12 1 1 378.23 312.53 19.49 o -11 1 1 2606.12 2529.60 55.82 o -10 1 1 3781.41 3937.06 76.58 o -9 1 1 256.62 267.55 13.56 o -8 1 1 999.55 1049.11 31.31 o -7 1 1 3146.07 3240.06 72.18 o -6 1 1 3370.63 3256.11 80.25 o -5 1 1 4300.87 4089.40 89.26 o -4 1 1 269.48 269.71 8.30 o -3 1 1 15264.84 13915.83 324.75 o -2 1 1 743.34 675.33 14.31 o 2 1 1 1898.08 1738.70 30.97 o 3 1 1 6006.81 5497.75 136.72 o 4 1 1 6118.15 6102.71 144.27 o 5 1 1 214.81 254.30 8.29 o 6 1 1 13514.95 13136.53 264.51 o 7 1 1 8075.44 7527.78 139.31 o 8 1 1 3907.34 3655.26 78.72 o 9 1 1 616.27 704.93 19.89 o 10 1 1 411.64 376.31 14.20 o 11 1 1 7.57 10.02 7.75 o 12 1 1 565.35 509.58 16.07 o 13 1 1 343.54 287.93 12.19 o 14 1 1 592.56 619.67 20.26 o 15 1 1 457.48 413.12 23.51 o 16 1 1 38.21 46.27 13.29 o 17 1 1 1563.17 1722.14 66.48 o 18 1 1 51.47 91.06 17.92 o 19 1 1 66.30 46.90 18.99 o 20 1 1 89.84 116.16 23.75 o 21 1 1 0.91 4.60 30.34 o 22 1 1 3.74 -7.99 25.66 o 23 1 1 57.59 75.55 35.45 o 24 1 1 861.03 1117.49 228.28 o 25 1 1 83.84 108.02 40.38 o -25 2 1 11.62 50.90 39.75 o -24 2 1 9.29 1.64 59.12 o -23 2 1 0.85 37.06 32.51 o -22 2 1 64.83 68.46 35.71 o -21 2 1 698.03 729.35 49.87 o -20 2 1 1006.29 1109.96 58.32 o -19 2 1 6.95 5.75 19.97 o -18 2 1 0.51 -15.55 15.55 o -17 2 1 63.97 32.22 14.76 o -16 2 1 132.07 125.37 16.31 o -15 2 1 170.41 115.30 17.35 o -14 2 1 4.85 -6.31 6.31 o -13 2 1 3735.28 4189.56 98.76 o -12 2 1 112.15 100.65 9.00 o -11 2 1 11998.66 12835.14 248.81 o -10 2 1 290.76 219.12 11.76 o -9 2 1 801.83 769.34 22.38 o -8 2 1 390.10 449.12 37.60 o -7 2 1 23777.56 23410.20 476.26 o -6 2 1 1884.54 1897.02 45.66 o -5 2 1 4986.83 4580.62 95.78 o -4 2 1 51563.78 47789.97 1314.27 o -3 2 1 66878.60 62001.05 2844.51 o -2 2 1 893.40 892.45 35.22 o -1 2 1 1059.78 1104.31 57.86 o 0 2 1 2635.25 2748.36 60.76 o 1 2 1 3126.07 3120.20 65.70 o 2 2 1 517.16 544.27 20.19 o 3 2 1 1920.69 1903.39 47.09 o 4 2 1 15528.17 14791.11 344.54 o 5 2 1 84.62 85.12 7.18 o 6 2 1 2502.03 2518.03 50.12 o 7 2 1 615.66 718.12 16.30 o 8 2 1 594.32 551.82 14.43 o 9 2 1 461.10 445.55 18.97 o 10 2 1 64.29 70.44 8.46 o 11 2 1 326.02 295.10 12.92 o 12 2 1 37.34 18.01 8.90 o 13 2 1 361.86 410.32 19.86 o 14 2 1 624.49 722.14 36.29 o 15 2 1 3.70 16.16 11.49 o 16 2 1 166.76 151.25 11.47 o 17 2 1 813.96 781.53 58.77 o 18 2 1 656.53 635.90 36.14 o 19 2 1 401.31 377.53 28.73 o 20 2 1 633.76 648.58 48.09 o 21 2 1 190.98 172.14 28.26 o 22 2 1 15.01 -22.33 23.37 o 24 2 1 362.44 265.12 42.82 o 25 2 1 268.33 267.93 60.82 o -25 3 1 0.69 -2.19 34.88 o -24 3 1 18.23 -15.78 38.42 o -23 3 1 90.31 63.36 31.87 o -22 3 1 315.61 341.96 39.13 o -21 3 1 38.54 -5.73 23.94 o -20 3 1 0.07 -21.53 21.53 o -19 3 1 1.40 -11.93 17.66 o -18 3 1 0.06 -15.48 15.48 o -17 3 1 149.36 183.72 11.28 o -16 3 1 23.99 14.42 9.22 o -15 3 1 165.32 167.71 9.77 o -14 3 1 158.53 144.40 10.10 o -13 3 1 918.61 878.18 28.17 o -12 3 1 19.20 23.62 11.36 o -11 3 1 1998.88 2234.68 46.42 o -10 3 1 501.12 599.47 19.67 o -9 3 1 58.63 28.18 11.59 o -8 3 1 3754.25 4080.00 78.06 o -7 3 1 10338.89 11109.07 294.31 o -6 3 1 2877.61 2863.96 88.81 o -5 3 1 68.15 51.68 5.62 o -4 3 1 1163.81 1055.65 38.43 o -3 3 1 16680.08 15918.55 590.07 o -2 3 1 395.21 491.34 49.54 o -1 3 1 2826.05 2666.38 80.46 o 0 3 1 16.92 50.82 31.57 o 1 3 1 49.12 42.55 29.30 o 2 3 1 2450.31 2412.49 51.04 o 3 3 1 628.86 593.44 21.41 o 4 3 1 1705.58 1702.93 51.32 o 5 3 1 5390.45 5232.60 155.86 o 6 3 1 104.91 106.87 7.30 o 7 3 1 2560.25 2445.10 72.01 o 8 3 1 52.08 53.54 6.69 o 9 3 1 174.91 197.92 16.39 o 10 3 1 1230.45 1239.39 32.43 o 11 3 1 147.54 135.11 11.04 o 12 3 1 612.58 678.21 25.21 o 13 3 1 1.17 7.47 10.09 o 14 3 1 181.48 160.35 16.49 o 15 3 1 40.59 51.52 10.57 o 16 3 1 361.44 388.58 23.94 o 17 3 1 827.63 784.76 36.24 o 18 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