#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011559.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_2011559_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 4,6-Dichloro-2-(methylthio)pyrimidine ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e536 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 119.958 _cell_angle_beta 95.939 _cell_angle_gamma 92.835 _cell_length_a 13.6482 _cell_length_b 14.1294 _cell_length_c 14.1343 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file qa0431Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 4,6-Dichloro-2-methylthiopyrimidine _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.02 _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 2 0 0 5.82 128.43 4.71 o 3 0 0 1.85 9.81 2.03 o 5 0 0 13.07 11.13 3.71 o 6 0 0 18.08 28.89 7.95 o 7 0 0 21.03 16.28 4.99 o 9 0 0 59.31 55.35 8.64 o 10 0 0 16.67 10.31 5.92 o 11 0 0 68.63 55.84 7.32 o 12 0 0 18005.64 20116.45 750.72 o 13 0 0 97.07 75.38 8.76 o 14 0 0 12.97 16.53 17.86 o 15 0 0 87.49 110.91 21.15 o 16 0 0 1581.40 1692.23 281.79 o 17 0 0 85.20 80.02 36.57 o -17 1 0 98.87 85.27 43.62 o -16 1 0 518.26 512.89 110.93 o -15 1 0 237.36 277.72 30.84 o -14 1 0 1.48 8.20 14.63 o -13 1 0 298.77 316.25 55.42 o -12 1 0 2331.28 2614.94 114.26 o -11 1 0 375.02 385.31 15.93 o -10 1 0 0.62 4.32 3.27 o -9 1 0 673.13 654.85 18.55 o -8 1 0 6238.11 6546.29 128.39 o -7 1 0 391.97 408.69 12.05 o -6 1 0 4.15 7.09 1.84 o -5 1 0 917.58 875.47 22.06 o -4 1 0 8059.29 7686.20 173.90 o -3 1 0 440.34 486.02 12.50 o -2 1 0 5.90 5.05 1.42 o 2 1 0 242.48 222.36 5.81 o 3 1 0 24.85 45.01 3.59 o 4 1 0 13516.70 12335.75 280.19 o 5 1 0 107.55 108.39 5.72 o 6 1 0 311.77 305.48 11.68 o 7 1 0 124.84 108.93 13.35 o 8 1 0 14344.33 14720.32 374.06 o 9 1 0 47.84 49.33 7.69 o 10 1 0 168.24 151.80 9.18 o 11 1 0 65.51 80.27 18.22 o 12 1 0 8339.98 8850.30 332.31 o 13 1 0 39.61 35.63 7.55 o 14 1 0 57.00 66.50 11.84 o 15 1 0 10.88 7.87 7.81 o 16 1 0 3316.69 3185.74 255.39 o 17 1 0 31.31 -26.07 39.85 o -17 2 0 4.61 -5.25 31.32 o -16 2 0 107.91 85.84 27.31 o -15 2 0 290.78 252.63 25.78 o -14 2 0 59.06 53.46 17.99 o -13 2 0 3.76 5.66 17.53 o -12 2 0 14.98 22.65 13.19 o -11 2 0 1092.17 1188.05 42.41 o -10 2 0 285.15 308.90 11.75 o -9 2 0 19.21 21.23 4.42 o -8 2 0 19.25 2.03 6.27 o -7 2 0 2424.63 2415.79 66.70 o -6 2 0 464.27 504.54 15.02 o -5 2 0 3.80 3.44 3.56 o -4 2 0 394.82 366.53 14.11 o -3 2 0 3271.55 3200.19 72.54 o -2 2 0 27.85 20.92 3.45 o -1 2 0 399.76 348.82 10.27 o 0 2 0 1627.46 1452.17 42.56 o 1 2 0 301.75 299.06 8.85 o 2 2 0 820.35 812.45 20.33 o 3 2 0 334.51 327.46 8.85 o 4 2 0 481.13 504.70 12.11 o 5 2 0 608.05 582.04 13.06 o 6 2 0 1169.27 1104.12 23.02 o 7 2 0 123.06 137.79 7.96 o 8 2 0 10.29 31.45 9.11 o 9 2 0 864.70 858.93 30.43 o 10 2 0 518.70 516.93 24.68 o 11 2 0 55.64 56.36 13.23 o 12 2 0 4.29 -3.81 12.17 o 13 2 0 482.97 520.30 27.67 o 14 2 0 92.58 107.52 12.61 o 15 2 0 11.03 24.34 9.27 o 16 2 0 5.33 25.08 20.66 o 17 2 0 150.82 96.91 35.48 o -17 3 0 121.86 221.69 47.06 o -16 3 0 4.39 -20.55 31.40 o -15 3 0 2.52 3.05 17.83 o -14 3 0 349.64 322.42 57.06 o -13 3 0 78.78 73.32 27.30 o -12 3 0 29.19 25.93 8.50 o -11 3 0 66.80 56.04 11.02 o -10 3 0 3766.47 4061.41 101.88 o -9 3 0 117.39 128.60 9.94 o -8 3 0 953.29 945.47 26.63 o -7 3 0 375.98 350.08 14.73 o -6 3 0 22581.21 22291.13 446.34 o -5 3 0 3220.27 2958.72 64.13 o -4 3 0 5931.46 5634.63 130.35 o -3 3 0 1698.10 1637.22 39.07 o -2 3 0 76527.34 69746.43 2541.86 o -1 3 0 13054.25 11813.60 288.47 o 0 3 0 13545.94 12513.58 427.42 o 1 3 0 2976.72 2836.58 76.00 o 3 3 0 12130.91 11086.33 268.68 o 4 3 0 10960.72 10138.93 232.61 o 5 3 0 1343.07 1334.88 27.30 o 6 3 0 29123.47 28826.00 599.53 o 7 3 0 4283.23 4084.71 85.37 o 8 3 0 3791.87 3810.40 79.44 o 9 3 0 416.36 447.32 15.24 o 10 3 0 6729.08 7309.81 168.18 o 11 3 0 860.52 885.35 42.89 o 12 3 0 586.96 573.75 29.75 o 13 3 0 125.25 106.69 12.61 o 14 3 0 862.56 895.40 59.15 o 15 3 0 92.09 107.00 13.90 o 16 3 0 28.25 39.70 44.85 o -17 4 0 45.34 89.04 36.73 o -16 4 0 79.82 106.58 54.11 o -15 4 0 137.68 104.78 29.68 o -14 4 0 1.48 -3.84 11.00 o -13 4 0 51.13 55.66 7.82 o -12 4 0 212.29 202.31 14.18 o -11 4 0 175.48 171.43 12.21 o -10 4 0 27.47 17.16 8.67 o -9 4 0 0.10 4.41 7.32 o -8 4 0 351.61 363.31 30.13 o -7 4 0 139.15 134.86 4.44 o -6 4 0 65.25 71.42 8.71 o -5 4 0 803.99 822.80 20.40 o -4 4 0 216.85 222.98 8.36 o -3 4 0 279.25 265.74 14.58 o -2 4 0 17.38 18.30 7.22 o -1 4 0 3751.82 3634.70 93.66 o 0 4 0 1.95 3.88 10.27 o 1 4 0 639.77 600.15 20.94 o 2 4 0 24.88 18.94 6.72 o 3 4 0 1797.38 1719.51 39.46 o 4 4 0 347.29 343.39 10.62 o 5 4 0 686.33 705.71 17.17 o 6 4 0 63.79 61.53 4.68 o 7 4 0 104.04 93.29 9.62 o 8 4 0 550.62 579.85 18.76 o 9 4 0 477.26 485.80 12.47 o 10 4 0 45.34 58.81 7.97 o 11 4 0 21.91 19.97 8.58 o 12 4 0 334.25 322.81 21.01 o 13 4 0 254.88 240.31 17.40 o 14 4 0 11.17 15.76 12.56 o 15 4 0 58.99 64.15 16.35 o 16 4 0 116.64 106.93 35.34 o -17 5 0 96.46 127.41 48.86 o -16 5 0 52.05 97.73 48.86 o -15 5 0 231.00 182.68 29.48 o -14 5 0 54.71 69.85 14.69 o -13 5 0 213.65 187.80 13.76 o -12 5 0 399.24 428.19 24.31 o -11 5 0 804.95 833.76 34.89 o -10 5 0 24.61 35.38 19.49 o -9 5 0 485.85 510.43 23.02 o -8 5 0 1321.39 1288.81 25.65 o -7 5 0 1312.37 1313.25 31.81 o -6 5 0 684.06 713.85 20.93 o -5 5 0 950.79 971.88 25.89 o -4 5 0 1884.67 1799.39 42.67 o -3 5 0 378.29 371.36 11.72 o -2 5 0 1557.91 1476.28 47.00 o -1 5 0 599.85 611.94 19.13 o 0 5 0 1224.70 1221.59 33.80 o 1 5 0 208.42 226.84 9.85 o 2 5 0 350.82 330.40 12.36 o 3 5 0 30.94 18.45 5.24 o 4 5 0 728.28 703.31 18.85 o 5 5 0 757.62 738.58 17.82 o 6 5 0 111.24 109.75 5.98 o 7 5 0 72.29 81.05 5.65 o 8 5 0 149.55 132.63 7.44 o 9 5 0 488.20 502.62 27.75 o 10 5 0 409.22 422.45 14.58 o 11 5 0 187.21 200.83 17.30 o 12 5 0 5.33 -2.32 9.26 o 13 5 0 91.36 77.16 15.94 o 14 5 0 256.37 289.46 38.66 o 15 5 0 124.43 104.51 20.27 o -16 6 0 126.53 81.99 48.86 o -15 6 0 2.18 -15.74 34.93 o -14 6 0 224.28 196.06 17.71 o -13 6 0 1236.96 1388.68 72.85 o -12 6 0 777.42 822.49 44.16 o -11 6 0 344.93 338.55 20.55 o -10 6 0 362.15 403.73 21.91 o -9 6 0 3128.21 3200.18 80.22 o -8 6 0 3851.75 4076.07 89.85 o -7 6 0 3280.03 3424.25 64.19 o -6 6 0 50.45 66.48 7.72 o -5 6 0 5184.94 5253.69 114.58 o -4 6 0 12926.36 13432.25 297.26 o -3 6 0 12184.28 12060.17 467.07 o -2 6 0 898.91 959.92 23.00 o -1 6 0 4737.17 4884.39 123.58 o 0 6 0 19603.73 20786.19 425.89 o 1 6 0 16313.71 17026.76 429.18 o 2 6 0 5246.23 5418.63 139.33 o 3 6 0 1527.67 1603.51 60.72 o 4 6 0 11368.76 12489.30 262.27 o 5 6 0 8566.41 8940.03 188.20 o 6 6 0 5895.07 6037.80 109.43 o 7 6 0 347.36 390.85 12.52 o 8 6 0 3828.79 4109.59 84.25 o 9 6 0 2308.92 2397.32 78.16 o 10 6 0 2828.58 2999.33 100.42 o 11 6 0 149.51 147.54 10.33 o 12 6 0 899.64 887.59 38.93 o 13 6 0 315.25 291.28 25.75 o 14 6 0 722.45 672.50 47.34 o 15 6 0 77.99 61.55 19.47 o -16 7 0 126.16 116.75 47.06 o -15 7 0 38.85 71.49 31.32 o -14 7 0 35.44 0.07 13.04 o -13 7 0 493.96 467.82 48.04 o -12 7 0 71.67 73.12 14.07 o -11 7 0 164.16 169.37 16.26 o -10 7 0 41.04 39.10 4.99 o -9 7 0 681.89 673.05 16.31 o -8 7 0 0.12 10.34 7.08 o -7 7 0 389.79 393.50 12.31 o -6 7 0 10.96 19.36 7.27 o -5 7 0 344.71 317.66 14.44 o -4 7 0 67.59 62.45 9.68 o -3 7 0 698.30 655.37 20.84 o -2 7 0 27.63 12.18 7.69 o -1 7 0 5.50 -1.32 8.18 o 0 7 0 24.89 19.42 8.90 o 1 7 0 559.87 544.43 18.11 o 2 7 0 185.91 188.99 11.70 o 3 7 0 46.75 31.69 9.52 o 4 7 0 47.68 50.80 8.37 o 5 7 0 188.42 197.94 10.04 o 6 7 0 229.60 231.01 14.85 o 7 7 0 30.96 33.16 6.56 o 8 7 0 187.72 184.90 9.42 o 9 7 0 62.77 67.37 9.52 o 10 7 0 159.67 149.58 10.51 o 11 7 0 3.24 4.00 10.27 o 12 7 0 190.92 192.05 16.37 o 13 7 0 25.82 29.63 13.65 o 14 7 0 63.84 39.81 17.30 o -16 8 0 396.42 383.05 61.00 o -15 8 0 4.56 43.45 31.32 o -14 8 0 78.28 90.21 18.52 o -13 8 0 142.70 104.34 22.00 o -12 8 0 981.58 1025.37 65.21 o -11 8 0 8.05 12.56 4.50 o -10 8 0 193.41 166.24 15.02 o -9 8 0 124.93 124.82 11.38 o -8 8 0 1271.86 1326.74 32.33 o -7 8 0 3.29 7.58 5.99 o -6 8 0 336.87 308.00 14.71 o -5 8 0 36.83 44.62 7.99 o -4 8 0 891.15 932.06 26.60 o -3 8 0 0.06 -2.54 7.21 o -2 8 0 242.65 190.64 27.62 o -1 8 0 2.35 26.49 9.83 o 0 8 0 292.48 265.06 14.98 o 1 8 0 0.87 5.72 6.90 o 2 8 0 39.31 21.25 7.86 o 3 8 0 38.80 34.86 10.48 o 4 8 0 30.62 25.96 14.77 o 5 8 0 8.61 -5.95 7.50 o 6 8 0 8.60 13.75 15.50 o 7 8 0 45.41 48.74 7.19 o 8 8 0 10.23 -2.11 11.25 o 9 8 0 10.35 16.11 7.45 o 10 8 0 50.73 48.94 10.53 o 11 8 0 38.11 66.19 15.80 o 12 8 0 23.35 21.44 14.52 o 13 8 0 2.47 -1.68 17.83 o 14 8 0 28.33 70.60 54.03 o -15 9 0 281.75 370.42 64.28 o -14 9 0 11.70 5.25 32.96 o -13 9 0 289.83 291.39 44.44 o -12 9 0 329.65 358.30 40.50 o -11 9 0 1676.38 1758.51 90.66 o -10 9 0 130.06 112.53 13.77 o -9 9 0 1205.86 1248.06 38.01 o -8 9 0 667.66 630.25 22.50 o -7 9 0 4997.23 5346.31 118.51 o -6 9 0 720.22 739.39 22.05 o -5 9 0 2301.99 2263.01 77.02 o -4 9 0 518.83 553.10 20.87 o -3 9 0 7726.92 8192.87 285.38 o -2 9 0 1648.63 1695.21 51.17 o -1 9 0 2131.70 2093.24 59.37 o 0 9 0 65.41 56.77 8.95 o 1 9 0 5811.10 6268.58 171.32 o 2 9 0 1660.64 1727.44 45.92 o 3 9 0 1008.36 1041.68 33.24 o 4 9 0 75.01 63.29 8.96 o 5 9 0 2194.27 2328.56 70.20 o 6 9 0 739.90 768.33 28.67 o 7 9 0 187.93 163.60 14.77 o 8 9 0 222.06 233.66 15.08 o 9 9 0 486.15 513.26 26.59 o 10 9 0 141.89 125.10 13.79 o 11 9 0 4.20 10.20 17.79 o 12 9 0 111.73 90.04 18.69 o 13 9 0 81.58 73.94 26.25 o -14 10 0 45.57 133.80 62.64 o -13 10 0 63.20 76.54 23.64 o -12 10 0 0.10 4.60 25.09 o -11 10 0 1002.22 1103.27 45.42 o -10 10 0 44.81 42.22 11.09 o -9 10 0 221.78 248.08 27.31 o -8 10 0 157.24 142.62 12.63 o -7 10 0 1651.90 1700.24 48.63 o -6 10 0 3.12 15.81 8.55 o -5 10 0 529.40 492.46 19.53 o -4 10 0 600.74 579.65 23.99 o -3 10 0 856.10 880.74 40.70 o -2 10 0 25.31 15.54 10.32 o -1 10 0 707.60 691.83 26.30 o 0 10 0 785.00 728.05 24.38 o 1 10 0 1.24 11.95 9.73 o 2 10 0 49.32 44.55 9.46 o 3 10 0 457.60 433.54 19.00 o 4 10 0 526.08 510.51 20.07 o 5 10 0 533.33 498.39 21.15 o 6 10 0 8.34 -6.47 9.66 o 7 10 0 76.81 62.12 10.68 o 8 10 0 187.15 191.53 16.38 o 9 10 0 928.48 970.31 56.98 o 10 10 0 1.84 -5.86 17.43 o 11 10 0 7.27 10.43 23.37 o 12 10 0 42.94 21.38 32.06 o -14 11 0 4.04 -53.95 53.95 o -13 11 0 106.48 114.78 46.90 o -12 11 0 4.51 6.89 34.76 o -11 11 0 42.18 35.98 11.25 o -10 11 0 0.05 -5.72 10.78 o -9 11 0 95.43 75.34 11.45 o -8 11 0 0.01 -2.91 9.01 o -7 11 0 32.05 20.78 10.40 o -6 11 0 3.50 24.73 13.56 o -5 11 0 14.69 0.18 8.38 o -4 11 0 17.47 8.32 11.01 o -3 11 0 3.52 -11.01 11.01 o -2 11 0 2.34 0.24 10.56 o -1 11 0 12.86 -3.68 12.96 o 0 11 0 72.84 66.64 10.69 o 1 11 0 7.52 7.67 15.89 o 2 11 0 0.21 6.96 9.79 o 3 11 0 48.50 51.53 10.57 o 4 11 0 74.88 50.44 11.19 o 5 11 0 28.91 29.48 11.15 o 6 11 0 1.22 -11.89 11.89 o 7 11 0 22.95 10.99 11.26 o 8 11 0 11.31 4.95 22.99 o 9 11 0 18.38 27.25 16.16 o 10 11 0 5.77 -5.19 20.93 o 11 11 0 2.03 -3.01 17.84 o -13 12 0 112.18 85.27 41.81 o -12 12 0 0.44 -12.13 40.01 o -11 12 0 516.45 419.78 73.13 o -10 12 0 330.40 282.11 69.44 o -9 12 0 628.25 669.60 48.16 o -8 12 0 2.06 -12.09 12.09 o -7 12 0 2671.56 2761.27 139.65 o -6 12 0 233.03 244.11 19.24 o -5 12 0 1477.95 1669.76 83.13 o -4 12 0 5.36 21.91 14.63 o -3 12 0 5825.15 5890.47 233.66 o -2 12 0 0.40 19.04 16.38 o -1 12 0 1677.52 1816.86 62.58 o 0 12 0 3.48 17.64 14.63 o 1 12 0 5881.70 6413.77 295.70 o 2 12 0 241.34 266.14 21.32 o 3 12 0 954.43 1019.59 53.07 o 4 12 0 0.56 -11.41 11.41 o 5 12 0 2824.36 3015.98 150.96 o 6 12 0 443.41 488.11 35.70 o 7 12 0 273.83 238.10 32.19 o 8 12 0 15.33 -17.57 22.54 o 9 12 0 607.29 559.73 63.54 o -11 13 0 9.75 -8.69 36.57 o -10 13 0 149.46 149.65 21.40 o -9 13 0 334.74 271.64 59.36 o -8 13 0 220.63 177.65 21.06 o -7 13 0 16.69 15.74 26.24 o -6 13 0 441.72 447.70 37.66 o -5 13 0 419.20 388.28 47.88 o -4 13 0 203.32 190.33 21.41 o -3 13 0 2.06 38.77 18.96 o -2 13 0 716.91 780.94 39.51 o -1 13 0 148.76 146.70 20.42 o 0 13 0 61.80 66.92 19.91 o 1 13 0 133.76 131.11 25.65 o 2 13 0 600.15 741.05 42.52 o 3 13 0 2.62 3.56 16.97 o 4 13 0 0.11 18.72 28.99 o 5 13 0 319.28 371.34 30.32 o 6 13 0 228.45 257.24 34.47 o 7 13 0 132.47 126.56 26.26 o 8 13 0 24.32 32.84 26.48 o -10 14 0 865.55 1020.58 102.98 o -9 14 0 275.54 246.47 25.13 o -8 14 0 42.30 27.88 29.68 o -7 14 0 487.39 409.49 81.09 o -6 14 0 1447.00 1430.93 105.41 o -5 14 0 263.50 201.66 25.15 o -4 14 0 123.40 90.87 18.65 o -3 14 0 936.33 980.50 52.81 o -2 14 0 1365.46 1499.97 90.38 o -1 14 0 220.72 212.79 21.32 o 0 14 0 124.18 168.89 22.77 o 1 14 0 910.02 906.87 56.91 o 2 14 0 682.54 678.50 42.51 o 3 14 0 162.29 162.62 24.39 o 4 14 0 51.89 35.61 21.51 o 5 14 0 455.03 487.52 51.10 o 6 14 0 156.96 144.52 32.49 o -7 15 0 0.46 -19.19 38.37 o -6 15 0 2.42 -4.91 23.53 o -5 15 0 1060.45 1030.60 128.15 o -4 15 0 302.35 259.96 54.08 o -3 15 0 192.40 205.06 31.58 o -2 15 0 88.26 54.10 24.26 o -1 15 0 2257.60 2368.72 144.79 o 0 15 0 167.26 133.53 30.00 o 1 15 0 651.91 641.18 46.79 o 2 15 0 326.41 352.87 35.36 o 3 15 0 2202.75 2255.71 130.42 o -1 -16 1 594.50 518.20 43.83 o 0 -16 1 611.65 598.13 44.40 o 1 -16 1 587.18 572.10 42.79 o 2 -16 1 4.44 26.55 45.03 o 3 -16 1 1054.86 1073.90 121.34 o 4 -16 1 594.26 667.20 55.34 o 5 -16 1 929.40 794.71 64.53 o -5 -15 1 6.60 26.49 22.21 o -4 -15 1 96.77 99.64 24.23 o -3 -15 1 32.51 11.44 22.23 o -2 -15 1 302.99 272.13 29.94 o -1 -15 1 7.31 -13.30 20.89 o 0 -15 1 94.78 74.76 20.22 o 1 -15 1 0.60 4.89 18.16 o 2 -15 1 220.89 196.57 23.40 o 3 -15 1 9.31 -6.23 22.97 o 4 -15 1 11.24 29.66 22.61 o 5 -15 1 40.48 12.49 23.04 o 6 -15 1 62.05 70.97 32.30 o 7 -15 1 130.56 130.76 43.62 o 8 -15 1 18.44 18.48 22.21 o -7 -14 1 171.09 137.47 27.62 o -6 -14 1 32.03 39.20 20.03 o -5 -14 1 428.63 424.38 35.52 o -4 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