#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200043.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_2200043_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 2-Amino-4,6-bis(4-chlorophenylthio)pyrimidine ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o11 _journal_page_last o12 _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 102.562 _cell_angle_gamma 90.000 _cell_length_a 28.4777 _cell_length_b 8.6020 _cell_length_c 14.2055 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file na6000Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Amino-4,6-bis(4-chlorophenylthio)pyrimidine _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.84 _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 2 0 0 13396.26 89.41 48.83 o 3 0 0 14.81 30.20 13.77 o 4 0 0 3.89 33.89 9.74 o 5 0 0 275.25 222.24 29.71 o 6 0 0 7044.57 5899.48 306.93 o 7 0 0 1462.36 1238.13 70.43 o 8 0 0 41946.82 42664.63 2085.47 o 9 0 0 10.79 13.51 27.01 o 10 0 0 10653.44 9591.55 392.37 o 11 0 0 71.12 50.16 28.27 o 12 0 0 4275.55 3815.74 227.12 o 13 0 0 1475.71 1144.88 88.76 o 14 0 0 13631.82 11525.98 869.03 o 15 0 0 503.82 328.99 36.68 o 16 0 0 1163.93 919.82 98.99 o 17 0 0 1196.19 1192.87 106.94 o 18 0 0 3293.82 3260.31 244.25 o 19 0 0 336.57 426.21 52.89 o 20 0 0 4951.21 4970.29 352.63 o 21 0 0 2861.94 2829.89 119.35 o 22 0 0 1032.97 953.17 61.54 o 23 0 0 2015.47 1971.86 132.44 o 24 0 0 59.37 69.29 74.99 o 25 0 0 200.21 286.15 64.75 o 26 0 0 1769.98 1715.82 158.96 o 27 0 0 892.23 953.05 108.59 o 28 0 0 10.85 -19.06 89.49 o 29 0 0 510.34 588.11 147.29 o 30 0 0 786.03 1028.18 140.98 o 31 0 0 1250.04 1736.06 243.39 o 32 0 0 2.93 -57.19 165.73 o 33 0 0 0.83 19.06 121.26 o 34 0 0 22.04 -25.42 191.15 o 35 0 0 217.17 351.14 179.01 o 36 0 0 1.24 -201.74 134.49 o 1 1 0 65.41 34.55 9.10 o 2 1 0 541.20 574.39 16.80 o 3 1 0 0.38 5.61 8.02 o 4 1 0 387.43 401.39 15.13 o 5 1 0 1755.10 1681.62 49.76 o 6 1 0 4723.30 4579.52 145.87 o 7 1 0 2249.05 2099.53 67.19 o 8 1 0 3144.34 2852.81 86.93 o 9 1 0 1552.52 1397.03 53.86 o 10 1 0 116.75 61.32 15.73 o 11 1 0 6.66 14.96 15.87 o 12 1 0 14.37 19.34 17.27 o 13 1 0 303.93 242.67 22.58 o 14 1 0 2109.15 1849.58 127.64 o 15 1 0 454.22 396.18 33.35 o 16 1 0 66.33 37.20 21.69 o 17 1 0 291.01 312.80 28.47 o 18 1 0 1814.26 1949.35 82.70 o 19 1 0 5.26 -8.41 24.19 o 20 1 0 2477.43 2481.26 115.11 o 21 1 0 385.38 429.95 50.08 o 22 1 0 1162.41 1207.69 67.52 o 23 1 0 333.32 357.67 43.68 o 24 1 0 695.90 721.10 80.25 o 25 1 0 1.96 41.25 44.84 o 26 1 0 509.48 499.53 54.05 o 27 1 0 10.37 75.45 55.10 o 28 1 0 230.28 232.63 64.01 o 29 1 0 0.02 -14.50 97.68 o 30 1 0 55.20 147.83 66.36 o 31 1 0 72.61 155.18 97.56 o 32 1 0 485.84 927.58 125.29 o 33 1 0 22.31 61.50 105.05 o 34 1 0 99.44 129.73 96.11 o 35 1 0 48.40 209.72 180.83 o 0 2 0 55617.06 69652.04 2529.90 o 1 2 0 3373.59 3201.35 80.36 o 2 2 0 849.58 873.15 43.43 o 3 2 0 7468.51 7443.27 178.16 o 4 2 0 66483.48 79799.09 2348.01 o 5 2 0 8057.97 7951.97 212.15 o 6 2 0 14595.46 14832.31 356.63 o 7 2 0 3865.47 3730.88 112.32 o 8 2 0 3795.94 3426.92 93.74 o 9 2 0 8.65 -13.01 17.27 o 10 2 0 335.98 254.00 21.19 o 11 2 0 186.02 154.40 19.22 o 12 2 0 449.93 414.19 35.48 o 13 2 0 338.69 311.82 26.67 o 14 2 0 2413.37 2565.87 83.43 o 15 2 0 449.86 347.57 33.96 o 16 2 0 157.63 138.06 25.49 o 17 2 0 519.77 438.40 30.35 o 18 2 0 256.00 170.65 36.94 o 19 2 0 217.02 240.90 38.70 o 20 2 0 56.99 83.21 30.58 o 21 2 0 1214.02 1285.13 62.71 o 22 2 0 23.29 46.69 39.05 o 23 2 0 737.35 784.56 57.41 o 24 2 0 518.46 571.18 58.59 o 25 2 0 395.18 390.94 55.03 o 26 2 0 525.51 586.97 62.10 o 27 2 0 202.40 202.19 52.56 o 28 2 0 66.96 115.77 72.68 o 29 2 0 332.46 446.99 157.32 o 30 2 0 23.52 -36.32 149.06 o 31 2 0 328.66 384.10 112.83 o 32 2 0 0.40 132.65 135.25 o 33 2 0 1.36 2.04 117.12 o 34 2 0 66.44 147.94 135.00 o 35 2 0 138.35 93.25 122.07 o 1 3 0 128.18 136.10 15.71 o 2 3 0 23155.42 25519.97 632.60 o 3 3 0 1439.27 1421.47 43.72 o 4 3 0 2408.69 2468.39 100.64 o 5 3 0 117.99 118.47 18.27 o 6 3 0 581.64 577.22 25.07 o 7 3 0 1011.74 1027.60 35.69 o 8 3 0 53.69 44.12 19.88 o 9 3 0 242.66 241.28 21.52 o 10 3 0 942.08 894.38 63.65 o 11 3 0 72.25 76.31 20.41 o 12 3 0 2064.11 2268.51 78.21 o 13 3 0 15.07 -8.30 28.04 o 14 3 0 30.73 37.26 23.31 o 15 3 0 436.11 474.60 35.43 o 16 3 0 1473.11 1310.23 55.71 o 17 3 0 16.90 3.74 27.67 o 18 3 0 34.05 58.32 25.80 o 19 3 0 67.59 107.21 49.00 o 20 3 0 145.86 103.27 40.59 o 21 3 0 8.16 4.64 37.41 o 22 3 0 19.93 81.77 34.14 o 23 3 0 0.02 -9.45 42.68 o 24 3 0 176.96 84.99 37.82 o 25 3 0 599.25 591.80 62.52 o 26 3 0 789.84 805.19 95.84 o 27 3 0 36.94 8.91 64.87 o 28 3 0 81.93 44.82 132.12 o 29 3 0 100.09 50.17 86.44 o 30 3 0 433.39 365.56 110.01 o 31 3 0 14.64 41.75 79.08 o 32 3 0 162.49 -38.97 134.72 o 33 3 0 212.62 169.40 105.49 o 34 3 0 16.09 -30.08 114.32 o 0 4 0 40643.59 45720.76 1222.21 o 1 4 0 309.70 368.15 36.64 o 2 4 0 2755.69 2664.33 75.81 o 3 4 0 503.42 543.00 36.96 o 4 4 0 5431.39 5808.02 142.04 o 5 4 0 59.41 85.28 22.14 o 6 4 0 1368.42 1431.78 60.95 o 7 4 0 1064.55 1007.76 37.84 o 8 4 0 9756.60 10659.73 272.94 o 9 4 0 4316.33 4588.04 132.55 o 10 4 0 2524.02 2985.98 85.25 o 11 4 0 10.67 35.30 25.86 o 12 4 0 10206.99 10926.83 289.76 o 13 4 0 1607.22 1518.53 82.25 o 14 4 0 5.27 -8.34 25.88 o 15 4 0 57.75 96.41 33.07 o 16 4 0 390.59 367.02 36.28 o 17 4 0 71.25 89.93 31.95 o 18 4 0 1243.48 1227.32 67.51 o 19 4 0 367.29 322.92 37.80 o 20 4 0 101.13 133.76 44.72 o 21 4 0 600.46 635.85 56.50 o 22 4 0 136.56 144.69 38.49 o 23 4 0 196.72 172.24 46.19 o 24 4 0 2.69 28.00 60.36 o 25 4 0 56.06 22.39 65.29 o 26 4 0 1360.36 1422.40 132.33 o 27 4 0 115.37 191.65 62.20 o 28 4 0 13.79 -35.01 68.42 o 29 4 0 109.01 12.05 110.94 o 30 4 0 21.80 23.79 80.03 o 31 4 0 21.21 -118.55 102.39 o 32 4 0 148.64 174.39 354.29 o 33 4 0 72.37 -42.98 106.79 o 1 5 0 0.42 34.27 31.06 o 2 5 0 12539.93 13166.52 352.42 o 3 5 0 803.28 830.84 36.82 o 4 5 0 974.55 1028.18 44.51 o 5 5 0 3012.93 3024.71 100.42 o 6 5 0 164.10 181.23 51.45 o 7 5 0 202.93 208.25 25.68 o 8 5 0 1611.98 1546.86 62.09 o 9 5 0 291.67 328.50 34.73 o 10 5 0 79.68 63.96 26.98 o 11 5 0 0.17 26.18 24.81 o 12 5 0 29.64 27.97 27.61 o 13 5 0 119.09 62.29 27.31 o 14 5 0 73.18 30.12 27.52 o 15 5 0 2.75 -19.69 37.77 o 16 5 0 547.72 607.92 52.82 o 17 5 0 227.39 285.41 42.97 o 18 5 0 997.68 1030.25 154.98 o 19 5 0 95.49 197.38 67.72 o 20 5 0 963.02 921.65 55.95 o 21 5 0 391.19 377.76 50.41 o 22 5 0 14.46 -25.51 50.98 o 23 5 0 624.80 503.06 61.44 o 24 5 0 425.59 458.39 74.08 o 25 5 0 172.00 77.97 70.16 o 26 5 0 457.16 472.29 91.01 o 27 5 0 420.94 672.95 131.09 o 28 5 0 110.41 117.76 92.44 o 29 5 0 31.32 267.94 94.04 o 30 5 0 39.50 -73.86 169.98 o 31 5 0 98.41 130.32 130.50 o 32 5 0 389.74 253.77 132.97 o 0 6 0 18044.41 18648.70 651.44 o 1 6 0 598.27 637.33 61.28 o 2 6 0 6723.68 7083.75 196.37 o 3 6 0 2411.42 2479.23 83.70 o 4 6 0 283.14 270.11 36.60 o 5 6 0 142.54 179.13 30.37 o 6 6 0 1155.35 1237.95 58.02 o 7 6 0 5539.49 5772.35 166.43 o 8 6 0 3477.03 3847.29 112.42 o 9 6 0 41.15 67.86 34.12 o 10 6 0 2001.06 1996.49 74.44 o 11 6 0 187.19 252.34 34.95 o 12 6 0 174.55 227.78 54.67 o 13 6 0 1015.77 968.05 57.61 o 14 6 0 148.21 146.58 35.44 o 15 6 0 1202.00 1148.55 56.73 o 16 6 0 1062.33 1068.76 73.02 o 17 6 0 0.07 34.37 33.44 o 18 6 0 1.81 13.95 41.33 o 19 6 0 693.69 622.15 56.82 o 20 6 0 224.97 207.86 68.88 o 21 6 0 1051.44 1110.98 90.45 o 22 6 0 6.74 -44.61 55.52 o 23 6 0 154.30 131.92 151.47 o 24 6 0 58.75 215.28 118.35 o 25 6 0 16.51 -154.73 115.36 o 26 6 0 22.42 -54.16 86.20 o 27 6 0 383.06 386.62 157.06 o 28 6 0 13.65 34.82 85.52 o 29 6 0 290.38 218.67 116.13 o 30 6 0 19.84 -24.57 112.51 o 1 7 0 425.02 375.60 39.63 o 2 7 0 1068.21 974.56 67.98 o 3 7 0 802.10 864.78 65.35 o 4 7 0 1436.21 1444.12 67.32 o 5 7 0 2124.23 2092.80 77.20 o 6 7 0 129.16 111.88 37.99 o 7 7 0 393.20 468.77 57.55 o 8 7 0 674.16 693.46 51.56 o 9 7 0 17.10 8.65 34.19 o 10 7 0 291.12 348.50 42.27 o 11 7 0 15.82 33.32 43.41 o 12 7 0 42.93 48.09 37.05 o 13 7 0 20.94 2.90 50.20 o 14 7 0 281.75 326.59 63.03 o 15 7 0 44.89 69.05 41.18 o 16 7 0 972.82 906.56 64.96 o 17 7 0 526.36 431.05 55.84 o 18 7 0 0.01 -67.31 47.65 o 19 7 0 116.16 104.10 51.47 o 20 7 0 377.98 348.02 64.12 o 21 7 0 31.24 57.19 57.81 o 22 7 0 319.01 198.31 66.00 o 23 7 0 7.66 20.03 90.15 o 24 7 0 5.69 -53.99 115.43 o 25 7 0 22.75 -131.32 111.46 o 26 7 0 29.58 61.59 109.16 o 27 7 0 24.88 119.99 95.90 o 28 7 0 100.97 11.11 106.03 o 0 8 0 88.63 130.27 80.49 o 1 8 0 2849.02 2984.54 132.23 o 2 8 0 132.89 123.35 39.12 o 3 8 0 278.38 407.38 43.63 o 4 8 0 592.68 644.76 58.54 o 5 8 0 6.48 11.25 39.16 o 6 8 0 1460.65 1426.32 89.92 o 7 8 0 56.77 107.92 42.34 o 8 8 0 73.74 90.21 39.49 o 9 8 0 661.60 617.00 55.92 o 10 8 0 163.61 167.42 44.92 o 11 8 0 343.36 421.03 72.04 o 12 8 0 1128.55 1189.02 142.37 o 13 8 0 88.40 250.05 100.62 o 14 8 0 823.65 821.91 96.49 o 15 8 0 376.39 418.28 77.46 o 16 8 0 110.69 108.00 73.98 o 17 8 0 54.31 114.31 71.25 o 18 8 0 426.41 466.96 83.30 o 19 8 0 141.48 90.54 83.24 o 20 8 0 390.61 276.34 74.71 o 21 8 0 26.96 54.28 71.51 o 22 8 0 0.31 -33.67 86.43 o 23 8 0 347.67 240.75 118.81 o 24 8 0 57.47 -19.64 115.38 o 25 8 0 19.16 -48.94 98.74 o 1 9 0 93.76 155.87 48.81 o 2 9 0 718.63 763.43 65.25 o 3 9 0 919.87 882.98 74.81 o 4 9 0 753.10 774.12 111.13 o 5 9 0 138.35 165.88 47.73 o 6 9 0 483.65 515.30 58.75 o 7 9 0 0.41 29.20 61.36 o 8 9 0 24.02 164.87 57.78 o 9 9 0 247.20 112.61 75.09 o 10 9 0 440.84 402.63 150.98 o 11 9 0 0.23 100.61 169.44 o 12 9 0 574.57 538.70 81.78 o 13 9 0 4.37 -59.00 61.14 o 14 9 0 20.92 15.48 105.96 o 15 9 0 43.92 -0.64 75.32 o 16 9 0 217.51 127.52 120.74 o 17 9 0 68.90 -68.31 136.09 o 18 9 0 23.96 -64.45 78.15 o 19 9 0 55.82 15.75 190.63 o 20 9 0 4.28 8.36 92.72 o 21 9 0 186.60 19.75 131.66 o 4 10 0 238.37 283.76 84.50 o 5 10 0 96.85 106.27 62.06 o 6 10 0 366.07 213.23 78.09 o 7 10 0 413.13 309.23 96.30 o 8 10 0 30.83 119.92 95.85 o 9 10 0 437.92 392.55 110.19 o 10 10 0 304.98 233.06 116.53 o 11 10 0 250.47 166.42 87.23 o 12 10 0 686.23 602.05 109.64 o 13 10 0 15.73 -162.03 193.27 o 14 10 0 618.27 485.33 143.06 o 15 10 0 0.03 -10.52 132.89 o 16 10 0 0.49 17.28 148.00 o 1 11 0 30.60 194.11 100.16 o 6 11 0 146.65 174.50 115.50 o -36 1 1 177.06 116.28 160.52 o -35 1 1 54.45 168.13 123.66 o -34 1 1 54.89 9.69 139.28 o -33 1 1 406.12 657.17 96.94 o -32 1 1 0.04 -146.12 97.42 o -31 1 1 10.96 10.63 129.99 o -30 1 1 63.35 34.89 98.83 o -29 1 1 486.44 416.51 93.05 o -28 1 1 66.95 71.12 45.79 o -27 1 1 227.03 199.16 53.59 o -26 1 1 9.74 16.34 49.96 o -25 1 1 0.02 19.58 40.45 o -24 1 1 0.72 -22.88 33.70 o -23 1 1 34.42 -21.43 31.72 o -22 1 1 983.85 1045.10 59.63 o -21 1 1 872.19 871.36 58.93 o -20 1 1 237.34 285.34 33.95 o -19 1 1 394.26 325.90 32.33 o -18 1 1 0.14 24.07 26.01 o -17 1 1 155.28 121.66 31.50 o -16 1 1 245.37 224.17 25.07 o -15 1 1 191.04 159.66 23.00 o -14 1 1 63.68 17.08 18.85 o -13 1 1 4505.67 4562.42 164.15 o -12 1 1 341.70 306.48 23.87 o -11 1 1 210.41 217.68 21.01 o -10 1 1 871.38 831.44 48.38 o -9 1 1 920.42 989.78 33.59 o -8 1 1 175.77 171.38 14.75 o -7 1 1 207.07 219.38 14.66 o -6 1 1 448.67 440.53 23.97 o -5 1 1 1074.47 1048.14 35.33 o -4 1 1 659.14 603.09 22.82 o -3 1 1 972.24 935.88 28.44 o -2 1 1 2.53 15.70 7.11 o -1 1 1 112.96 101.75 6.77 o 0 1 1 7.74 16.62 9.02 o 1 1 1 4156.77 4160.09 117.62 o 2 1 1 93.99 92.89 6.58 o 3 1 1 26897.69 28748.46 958.08 o 4 1 1 1.07 3.04 6.22 o 5 1 1 3120.62 3194.90 96.36 o 6 1 1 302.50 286.35 24.26 o 7 1 1 4920.73 4672.94 171.62 o 8 1 1 101.15 97.43 13.62 o 9 1 1 578.13 519.70 24.18 o 10 1 1 18.77 18.46 14.88 o 11 1 1 1193.71 1213.73 43.82 o 12 1 1 339.99 354.22 26.95 o 13 1 1 1721.74 1563.04 56.93 o 14 1 1 249.40 251.27 28.16 o 15 1 1 734.44 863.98 52.36 o 16 1 1 689.25 705.70 40.94 o 17 1 1 722.96 639.34 55.94 o 18 1 1 78.11 106.52 32.69 o 19 1 1 90.04 128.06 34.31 o 20 1 1 159.80 192.80 39.30 o 21 1 1 67.62 51.70 34.50 o 22 1 1 839.22 830.67 78.67 o 23 1 1 3174.97 3474.97 125.80 o 24 1 1 3.99 12.16 43.89 o 25 1 1 480.51 514.36 58.87 o 26 1 1 375.30 443.94 56.51 o 27 1 1 1579.57 1913.31 249.62 o 28 1 1 37.51 -82.86 90.04 o 29 1 1 213.12 219.59 67.03 o 30 1 1 638.40 773.39 127.80 o 31 1 1 92.14 84.45 82.12 o 32 1 1 2.98 -38.10 105.11 o 33 1 1 39.48 -57.27 101.43 o 34 1 1 16.60 174.61 117.51 o 35 1 1 50.06 125.84 123.48 o -35 2 1 72.60 -183.74 134.41 o -34 2 1 4.92 6.08 81.53 o -33 2 1 104.69 115.19 116.64 o -32 2 1 190.03 177.28 97.57 o -31 2 1 38.96 38.00 106.84 o -30 2 1 2.67 37.17 92.13 o -29 2 1 637.30 748.40 115.69 o -28 2 1 1.49 -41.99 60.40 o -27 2 1 337.46 377.03 57.76 o -26 2 1 40.89 -7.51 38.53 o -25 2 1 11.78 39.15 51.44 o -24 2 1 389.08 359.02 51.79 o -23 2 1 3.95 0.79 38.86 o -22 2 1 160.95 135.20 52.78 o -21 2 1 3979.00 4056.43 141.86 o -20 2 1 0.00 -26.38 28.62 o -19 2 1 1705.64 1711.63 80.67 o -18 2 1 1.18 4.74 25.46 o -17 2 1 249.17 152.33 26.16 o -16 2 1 1914.43 1728.97 74.80 o -15 2 1 8929.58 8032.04 290.51 o -14 2 1 1127.76 1053.15 44.71 o -13 2 1 6260.14 6480.12 218.23 o -12 2 1 4481.76 4862.81 129.66 o -11 2 1 5701.40 6462.00 162.83 o -10 2 1 17.95 38.39 25.60 o -9 2 1 264.02 243.86 18.82 o -8 2 1 435.95 467.04 25.64 o -7 2 1 18958.68 19084.79 478.26 o -6 2 1 0.27 9.70 10.80 o -5 2 1 20848.20 22306.04 575.19 o -4 2 1 299.22 312.81 21.50 o -2 2 1 315.71 299.62 15.64 o -1 2 1 46573.23 53003.85 1284.45 o 0 2 1 1421.05 1408.62 38.44 o 1 2 1 5983.53 6281.85 149.85 o 2 2 1 1871.11 1798.35 52.27 o 3 2 1 19098.65 20068.25 447.62 o 4 2 1 22.59 16.99 12.30 o 5 2 1 3700.76 3647.37 100.24 o 6 2 1 4302.45 4146.53 109.12 o 7 2 1 361.03 319.20 24.03 o 8 2 1 220.41 232.19 17.79 o 9 2 1 13527.47 13349.90 334.55 o 10 2 1 542.18 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