#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019142.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_2019142_Fobs loop_ _publ_author_name 'Trilleras, Jorge' 'Ramos, Juan' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; 5,5'-Methylenebis[6-amino-3-methyl-2-methylsulfanylpyrimidin-4(3H)-one]: an unusual molecular geometry within a hydrogen-bonded molecular ribbon ; _journal_coeditor_code UK3079 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1043 _journal_page_last 1046 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 133.613 _cell_angle_gamma 90.000 _cell_length_a 19.8622 _cell_length_b 7.4877 _cell_length_c 14.2365 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file uk3079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JR-07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.47 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 962.26 1152.00 18.75 o 6 0 0 16227.22 19199.97 274.20 o 8 0 0 120.45 126.35 6.00 o 10 0 0 160.89 181.80 11.31 o 12 0 0 4878.08 5456.10 128.74 o 14 0 0 373.57 387.41 23.01 o 16 0 0 2062.85 2267.68 73.40 o 18 0 0 436.81 405.69 29.32 o 1 1 0 86.28 129.51 2.97 o 3 1 0 1671.43 1887.66 22.40 o 5 1 0 415.46 338.21 5.43 o 7 1 0 180.42 153.63 4.27 o 9 1 0 225.30 257.75 7.47 o 11 1 0 659.89 678.96 17.53 o 13 1 0 1275.87 1304.29 32.47 o 15 1 0 345.98 361.53 16.63 o 17 1 0 523.73 560.49 22.14 o 0 2 0 52218.07 42975.45 1301.96 o 2 2 0 3102.73 3432.78 45.31 o 4 2 0 2722.35 2729.69 33.08 o 6 2 0 554.33 640.88 9.60 o 8 2 0 546.37 628.02 10.54 o 10 2 0 5.91 -1.27 5.78 o 12 2 0 808.82 848.83 20.18 o 14 2 0 20.92 17.73 8.45 o 16 2 0 352.05 317.30 16.51 o 18 2 0 110.04 104.10 21.93 o 1 3 0 156.60 93.50 3.54 o 3 3 0 6889.93 6746.55 87.99 o 5 3 0 1890.79 1889.37 26.27 o 7 3 0 1483.16 1534.57 23.87 o 9 3 0 1119.17 1244.52 23.62 o 11 3 0 568.69 595.69 16.42 o 13 3 0 1265.03 1346.56 35.27 o 15 3 0 347.71 356.35 17.15 o 17 3 0 461.20 489.25 23.48 o 0 4 0 1845.29 1577.13 50.82 o 2 4 0 1440.97 1254.21 20.76 o 4 4 0 2301.18 2305.00 34.49 o 6 4 0 4841.93 5157.75 74.33 o 8 4 0 821.95 885.25 21.01 o 10 4 0 95.38 91.03 8.02 o 12 4 0 10.78 10.14 8.22 o 14 4 0 24.89 16.27 15.34 o 16 4 0 197.92 186.34 17.58 o 1 5 0 960.49 861.47 15.45 o 3 5 0 33.70 23.93 4.01 o 5 5 0 4.50 0.87 3.99 o 7 5 0 60.52 71.99 6.60 o 9 5 0 178.52 193.19 10.89 o 11 5 0 4.58 -1.90 9.86 o 13 5 0 7.57 31.90 10.95 o 15 5 0 0.16 5.73 12.80 o 0 6 0 59.94 66.62 7.67 o 2 6 0 333.05 305.65 8.54 o 4 6 0 777.25 792.82 16.39 o 6 6 0 0.91 -0.25 5.59 o 8 6 0 5.36 18.86 9.31 o 10 6 0 219.22 196.03 21.24 o 12 6 0 0.78 8.18 11.37 o 14 6 0 18.94 17.67 45.53 o 1 7 0 375.28 406.08 12.17 o 3 7 0 10.10 6.85 5.42 o 5 7 0 134.01 134.02 11.73 o 7 7 0 33.37 34.14 8.70 o 9 7 0 291.54 248.11 20.14 o 11 7 0 184.38 160.82 20.18 o 0 8 0 1949.43 2225.39 83.80 o 2 8 0 736.79 801.13 32.71 o 4 8 0 216.63 215.46 28.64 o 6 8 0 598.40 599.19 24.28 o 8 8 0 184.21 179.06 18.02 o 10 8 0 47.85 66.12 22.27 o 1 9 0 172.66 162.26 15.22 o 3 9 0 262.05 252.16 20.33 o 5 9 0 23.69 11.83 12.71 o 7 9 0 23.59 20.40 15.75 o -19 1 1 456.43 453.72 21.64 o -17 1 1 16.15 25.21 11.12 o -15 1 1 694.71 690.79 22.29 o -13 1 1 876.72 898.90 22.45 o -11 1 1 1147.16 1274.37 24.32 o -9 1 1 1548.60 1633.53 20.51 o -7 1 1 2341.12 2216.80 26.39 o -5 1 1 7671.72 8465.81 94.54 o -3 1 1 1348.71 1345.74 16.52 o -1 1 1 3071.06 2957.96 60.51 o 1 1 1 277.32 259.40 3.95 o 3 1 1 102.23 91.92 2.57 o 5 1 1 44.67 35.74 2.18 o 7 1 1 325.84 341.71 6.58 o 9 1 1 3793.63 3891.65 53.12 o 11 1 1 13366.27 14768.17 230.85 o 13 1 1 2655.56 2891.42 60.74 o 15 1 1 164.47 167.53 13.59 o 17 1 1 361.83 310.51 20.49 o -18 2 1 69.95 32.17 11.81 o -16 2 1 227.49 205.16 13.61 o -14 2 1 2158.12 2535.15 50.49 o -12 2 1 741.15 760.94 18.20 o -10 2 1 925.26 958.96 19.22 o -8 2 1 12943.58 14704.97 169.27 o -6 2 1 8421.46 9040.72 104.57 o -4 2 1 6580.86 6926.58 82.89 o -2 2 1 62734.37 57190.82 1216.91 o 0 2 1 14476.58 13746.54 197.16 o 2 2 1 3404.06 3645.99 44.70 o 4 2 1 1773.03 1963.81 22.61 o 6 2 1 483.45 548.52 8.56 o 8 2 1 2781.45 2897.64 41.97 o 10 2 1 1.55 -4.81 4.81 o 12 2 1 15.70 10.85 6.75 o 14 2 1 1846.94 2015.66 43.36 o 16 2 1 785.73 758.86 28.29 o -17 3 1 3.58 -9.15 11.43 o -15 3 1 928.96 903.87 28.09 o -13 3 1 677.90 690.09 19.78 o -11 3 1 308.44 287.45 10.88 o -9 3 1 500.02 448.65 11.07 o -7 3 1 170.43 114.86 4.75 o -5 3 1 188.98 140.13 4.70 o -3 3 1 10.50 2.98 2.21 o -1 3 1 1461.23 1116.02 18.67 o 1 3 1 843.87 833.81 13.60 o 3 3 1 116.95 142.84 4.10 o 5 3 1 950.63 1099.46 15.81 o 7 3 1 1431.44 1506.89 24.91 o 9 3 1 350.88 347.57 10.60 o 11 3 1 114.43 115.21 9.39 o 13 3 1 0.09 -0.97 7.87 o 15 3 1 668.81 700.38 24.11 o -16 4 1 3.11 -11.65 11.65 o -14 4 1 39.46 38.65 8.76 o -12 4 1 607.69 639.85 20.63 o -10 4 1 32.13 26.72 6.37 o -8 4 1 95.99 96.90 5.68 o -6 4 1 1267.50 1389.23 22.86 o -4 4 1 1030.94 1080.71 17.07 o -2 4 1 908.54 821.34 15.29 o 0 4 1 760.98 775.44 13.72 o 2 4 1 525.84 544.46 10.68 o 4 4 1 1367.89 1371.05 21.24 o 6 4 1 125.66 147.08 7.24 o 8 4 1 121.89 147.22 8.59 o 10 4 1 9.43 7.04 7.91 o 12 4 1 1.11 -4.66 9.48 o 14 4 1 168.87 152.50 14.49 o 16 4 1 183.25 194.26 18.22 o -15 5 1 146.30 149.14 14.94 o -13 5 1 202.55 153.51 13.42 o -11 5 1 488.28 582.52 19.42 o -9 5 1 2594.82 2949.09 73.56 o -7 5 1 1118.83 1109.67 21.18 o -5 5 1 761.88 725.20 13.33 o -3 5 1 721.99 666.91 12.70 o -1 5 1 446.97 404.33 9.14 o 1 5 1 412.17 348.98 8.85 o 3 5 1 263.84 261.60 7.72 o 5 5 1 13.67 15.05 4.20 o 7 5 1 729.87 789.10 18.27 o 9 5 1 520.22 536.83 20.23 o 11 5 1 62.28 65.50 10.93 o 13 5 1 189.36 221.74 20.26 o 15 5 1 476.20 430.31 23.91 o -14 6 1 112.80 124.33 19.88 o -12 6 1 91.87 82.90 15.29 o -10 6 1 458.88 487.90 32.73 o -8 6 1 1949.06 2146.21 50.23 o -6 6 1 239.88 251.16 8.92 o -4 6 1 695.51 661.79 13.60 o -2 6 1 2142.40 2120.31 31.24 o 0 6 1 538.08 467.87 11.31 o 2 6 1 346.63 345.77 9.31 o 4 6 1 752.67 749.14 18.26 o 6 6 1 8.86 12.61 10.70 o 8 6 1 182.20 176.49 14.78 o 10 6 1 109.95 133.76 14.63 o 12 6 1 163.24 115.55 18.39 o -13 7 1 342.40 311.35 26.16 o -11 7 1 265.23 225.71 21.05 o -9 7 1 0.03 1.12 10.25 o -7 7 1 188.50 174.55 13.37 o -5 7 1 422.67 440.26 18.63 o -3 7 1 46.00 60.98 8.28 o -1 7 1 336.26 324.75 11.69 o 1 7 1 506.50 499.45 14.85 o 3 7 1 21.70 16.39 6.36 o 5 7 1 3.30 6.57 8.43 o 7 7 1 89.18 86.38 10.78 o 9 7 1 100.66 57.28 13.23 o 11 7 1 192.70 161.13 21.04 o -10 8 1 59.63 69.90 29.51 o -8 8 1 6.36 2.82 12.47 o -6 8 1 125.69 121.76 14.74 o -4 8 1 343.56 340.57 20.81 o -2 8 1 56.81 45.65 9.80 o 0 8 1 262.20 263.04 14.03 o 2 8 1 690.78 715.96 38.53 o 4 8 1 50.24 46.72 11.52 o 6 8 1 9.82 27.78 13.86 o 8 8 1 230.88 237.71 17.60 o -7 9 1 209.06 255.19 21.99 o -5 9 1 0.70 22.86 15.61 o -3 9 1 9.23 -1.53 13.77 o -1 9 1 194.81 234.41 17.22 o 1 9 1 97.39 115.72 15.72 o 3 9 1 9.36 14.17 12.30 o 5 9 1 8.83 2.90 18.54 o -20 0 2 535.83 569.69 36.33 o -18 0 2 1214.07 1222.94 47.72 o -16 0 2 467.67 568.73 29.02 o -14 0 2 293.19 346.82 20.60 o -12 0 2 2114.57 2154.96 55.95 o -10 0 2 13131.17 15307.21 235.79 o -8 0 2 19938.44 23474.31 377.79 o -6 0 2 7062.74 7212.64 127.80 o -4 0 2 2.87 5.29 2.10 o -2 0 2 6926.36 7039.58 219.41 o 0 0 2 10022.36 9912.15 142.08 o 2 0 2 0.26 3.28 2.23 o 4 0 2 325.68 412.29 8.55 o 6 0 2 5289.79 4903.03 70.48 o 8 0 2 2587.43 2657.74 49.42 o 10 0 2 195.80 200.87 13.35 o 12 0 2 1037.25 1128.67 42.09 o 14 0 2 438.05 451.58 26.39 o 16 0 2 8.93 14.93 23.55 o -19 1 2 31.74 39.63 11.72 o -17 1 2 186.15 210.11 13.51 o -15 1 2 356.00 353.28 16.44 o -13 1 2 908.34 881.92 21.78 o -11 1 2 1070.23 1041.19 20.49 o -9 1 2 502.85 476.53 8.50 o -7 1 2 148.09 122.57 3.94 o -5 1 2 13.83 21.22 2.27 o -3 1 2 443.18 548.47 8.77 o -1 1 2 1464.47 1235.16 19.49 o 1 1 2 1964.75 1824.91 19.73 o 3 1 2 3461.94 3666.80 36.90 o 5 1 2 3021.70 3212.57 33.35 o 7 1 2 2936.20 3035.95 38.95 o 9 1 2 3246.22 3355.50 51.34 o 11 1 2 844.55 882.31 22.70 o 13 1 2 238.23 214.69 12.07 o 15 1 2 348.94 331.41 27.34 o -20 2 2 342.82 349.37 20.01 o -18 2 2 45.07 36.37 14.15 o -16 2 2 966.89 1029.37 29.08 o -14 2 2 49.03 55.45 8.15 o -12 2 2 149.95 122.83 9.76 o -10 2 2 19.14 13.09 5.09 o -8 2 2 2560.59 3142.66 38.98 o -6 2 2 1831.86 2094.13 26.30 o -4 2 2 23386.94 23351.48 276.83 o -2 2 2 19534.19 18892.32 325.59 o 0 2 2 51.57 38.46 2.77 o 2 2 2 643.54 623.45 8.95 o 4 2 2 32.76 35.50 2.67 o 6 2 2 1.85 6.74 3.19 o 8 2 2 574.20 604.52 12.58 o 10 2 2 249.69 254.84 10.26 o 12 2 2 0.22 1.66 7.56 o 14 2 2 2.97 -8.59 9.70 o 16 2 2 35.77 48.97 17.37 o -19 3 2 67.04 50.03 14.28 o -17 3 2 1024.64 1080.97 32.14 o -15 3 2 1366.21 1524.07 34.85 o -13 3 2 828.41 932.42 23.72 o -11 3 2 1994.64 2127.65 38.84 o -9 3 2 1184.50 1104.30 18.00 o -7 3 2 137.17 94.14 4.15 o -5 3 2 977.54 955.14 14.22 o -3 3 2 322.44 274.73 5.42 o -1 3 2 449.33 408.56 8.57 o 1 3 2 119.41 114.39 3.77 o 3 3 2 733.78 724.46 12.52 o 5 3 2 3751.44 3980.91 52.51 o 7 3 2 3108.36 3373.66 53.52 o 9 3 2 2348.55 2428.49 38.97 o 11 3 2 891.16 977.45 24.95 o 13 3 2 71.92 89.80 11.46 o 15 3 2 45.19 40.84 14.16 o -18 4 2 151.68 147.40 16.38 o -16 4 2 2684.49 3060.75 61.22 o -14 4 2 415.06 465.18 16.86 o -12 4 2 244.59 284.41 13.93 o -10 4 2 3609.84 3855.85 64.32 o -8 4 2 282.15 269.78 8.49 o -6 4 2 15.70 21.39 2.77 o -4 4 2 14381.98 15385.41 202.33 o -2 4 2 5425.16 5629.27 74.41 o 0 4 2 3058.49 2657.45 43.34 o 2 4 2 732.34 727.44 13.84 o 4 4 2 285.92 249.81 6.76 o 6 4 2 2694.95 2580.48 39.58 o 8 4 2 594.37 591.85 18.60 o 10 4 2 46.00 50.93 9.59 o 12 4 2 1172.76 1258.28 37.39 o 14 4 2 736.40 683.94 27.66 o -17 5 2 127.51 54.68 16.59 o -15 5 2 18.67 8.16 11.12 o -13 5 2 1457.20 1531.17 37.61 o -11 5 2 883.27 884.43 26.75 o -9 5 2 397.64 381.93 12.93 o -7 5 2 1809.06 1834.02 35.78 o -5 5 2 17.79 16.93 4.23 o -3 5 2 27.29 30.46 3.47 o -1 5 2 1656.35 1599.04 26.31 o 1 5 2 6.82 3.74 3.35 o 3 5 2 669.13 601.41 13.85 o 5 5 2 130.86 121.55 5.98 o 7 5 2 127.19 110.15 9.92 o 9 5 2 426.31 468.40 21.20 o 11 5 2 0.07 -3.52 10.42 o 13 5 2 188.77 175.80 17.30 o -16 6 2 85.97 85.60 20.46 o -14 6 2 145.71 186.93 20.68 o -12 6 2 23.97 32.26 14.75 o -10 6 2 6.98 12.38 10.77 o -8 6 2 104.44 89.76 10.29 o -6 6 2 291.59 294.45 13.50 o -4 6 2 348.97 317.70 9.19 o -2 6 2 842.62 838.89 16.23 o 0 6 2 84.51 70.65 5.78 o 2 6 2 531.58 483.52 19.05 o 4 6 2 68.06 78.26 8.86 o 6 6 2 22.40 30.13 16.28 o 8 6 2 43.72 34.00 14.61 o 10 6 2 1.12 -15.68 15.68 o 12 6 2 0.02 -0.63 14.74 o -13 7 2 1181.64 1261.99 49.48 o -11 7 2 1683.57 1711.43 58.78 o -9 7 2 925.97 1020.85 33.57 o -7 7 2 354.73 399.28 18.25 o -5 7 2 9.35 3.11 6.22 o -3 7 2 45.25 53.19 6.21 o -1 7 2 266.65 279.98 10.44 o 1 7 2 3.64 16.48 6.27 o 3 7 2 206.07 214.27 11.96 o 5 7 2 252.79 270.71 14.09 o 7 7 2 793.53 848.59 27.13 o 9 7 2 492.97 485.41 25.23 o -12 8 2 152.46 154.85 22.74 o -10 8 2 769.52 865.09 38.48 o -8 8 2 336.11 351.77 22.29 o -6 8 2 310.06 308.55 17.22 o -4 8 2 526.53 583.26 22.81 o -2 8 2 40.00 21.06 8.81 o 0 8 2 383.35 370.87 16.18 o 2 8 2 3.22 14.94 8.95 o 4 8 2 113.97 134.19 12.43 o 6 8 2 319.30 359.67 19.15 o 8 8 2 27.25 37.54 12.91 o -7 9 2 71.93 14.54 17.69 o -5 9 2 66.49 49.43 20.92 o -3 9 2 2.14 -0.90 12.32 o -1 9 2 40.59 61.53 12.52 o 1 9 2 83.11 42.68 18.90 o 3 9 2 74.88 60.86 31.06 o -21 1 3 227.06 201.29 16.95 o -19 1 3 292.77 287.76 16.14 o -17 1 3 481.76 508.73 19.36 o -15 1 3 344.30 363.81 13.37 o -13 1 3 405.46 357.80 12.37 o -11 1 3 365.05 270.83 8.87 o -9 1 3 2027.32 2382.62 31.68 o -7 1 3 4531.13 4903.94 60.17 o -5 1 3 6450.98 6492.73 77.87 o -3 1 3 105.78 139.63 3.90 o -1 1 3 8132.61 7346.15 94.57 o 1 1 3 2233.64 2292.06 25.64 o 3 1 3 15793.02 17252.11 171.85 o 5 1 3 8544.11 9468.24 98.79 o 7 1 3 230.86 243.74 6.77 o 9 1 3 1222.83 1140.08 22.72 o 11 1 3 3.77 2.08 7.21 o 13 1 3 50.78 40.11 9.30 o 15 1 3 1.36 -5.67 18.04 o -20 2 3 585.34 554.20 25.12 o -18 2 3 1383.20 1470.16 38.02 o -16 2 3 8.62 7.62 9.26 o -14 2 3 109.39 106.92 7.08 o -12 2 3 5230.62 5424.01 101.47 o -10 2 3 1337.49 1367.08 21.19 o -8 2 3 713.30 863.47 12.96 o -6 2 3 2.54 -1.90 1.90 o -4 2 3 4223.04 4176.97 51.03 o -2 2 3 19315.46 18384.33 281.57 o 0 2 3 2645.54 2279.17 31.99 o 2 2 3 81.59 65.34 2.67 o 4 2 3 3603.95 3223.81 35.53 o 6 2 3 2260.80 2224.89 33.25 o 8 2 3 263.86 248.61 8.56 o 10 2 3 496.00 499.13 16.24 o 12 2 3 164.82 147.28 10.74 o 14 2 3 197.78 211.39 19.05 o -19 3 3 228.53 211.12 16.13 o -17 3 3 527.86 500.77 19.79 o -15 3 3 2239.39 2240.73 49.74 o -13 3 3 863.41 798.42 21.06 o -11 3 3 28.63 33.16 5.56 o -9 3 3 1763.66 1891.23 27.41 o -7 3 3 202.57 195.46 5.29 o -5 3 3 5904.57 5958.07 72.21 o -3 3 3 433.51 364.60 7.98 o -1 3 3 142.08 103.39 5.23 o 1 3 3 4544.62 4244.63 58.06 o 3 3 3 60.11 78.21 3.81 o 5 3 3 89.28 55.26 4.23 o 7 3 3 6528.32 7021.49 105.72 o 9 3 3 2158.59 2307.58 47.68 o 11 3 3 9.52 18.18 8.45 o 13 3 3 97.92 115.73 14.35 o -18 4 3 176.39 157.11 18.28 o -16 4 3 469.01 458.32 18.95 o -14 4 3 5.08 7.52 7.31 o -12 4 3 1.63 -0.28 6.78 o -10 4 3 0.09 4.52 4.89 o -8 4 3 167.96 175.63 7.64 o -6 4 3 3150.64 3382.11 46.31 o -4 4 3 5225.47 5319.60 79.98 o -2 4 3 173.88 122.80 4.73 o 0 4 3 11.91 2.40 3.75 o 2 4 3 222.65 207.84 5.75 o 4 4 3 257.75 259.97 8.31 o 6 4 3 193.26 173.94 7.62 o 8 4 3 673.04 719.40 23.94 o 10 4 3 12.61 25.02 10.01 o 12 4 3 13.83 4.45 11.40 o -17 5 3 1639.67 1723.06 53.92 o -15 5 3 2799.59 3079.68 65.86 o -13 5 3 1481.23 1580.75 41.36 o -11 5 3 594.92 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