#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209641.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_2209641_Fobs loop_ _publ_author_name 'Wang, Shuwen' 'Guo, Wei-Si' 'Wen, Li-Rong' 'Li, Ming' _publ_section_title ; Ethyl 3-(anilinocarbonothioyl)-6-methyl-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate ; _journal_coeditor_code RZ2045 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2856 _journal_page_last o2857 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.6682 _cell_length_b 20.3974 _cell_length_c 20.8037 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file rz2045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50719B in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.52 _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' '-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 2 0 0 1.78 -4.38 8.56 o 4 0 0 2416.65 2238.69 74.20 o 6 0 0 123.68 176.06 40.58 o 8 0 0 85.90 32.96 43.06 o 10 0 0 51.23 19.05 60.95 o 12 0 0 101.03 35.94 75.03 o 2 1 0 381.44 365.50 16.04 o 4 1 0 886.00 939.04 29.42 o 6 1 0 7248.25 6899.97 136.88 o 8 1 0 0.19 -10.58 31.26 o 10 1 0 152.79 220.06 50.22 o 12 1 0 87.94 112.68 59.98 o 0 2 0 554.08 565.93 23.35 o 2 2 0 7891.78 7992.86 206.46 o 4 2 0 15500.70 14991.36 220.00 o 6 2 0 4307.99 4736.28 213.28 o 8 2 0 82.31 55.47 27.40 o 10 2 0 0.60 45.63 44.13 o 12 2 0 3.86 88.60 62.08 o 2 3 0 18709.55 18133.55 254.16 o 4 3 0 9695.14 9669.19 222.02 o 6 3 0 78.17 103.77 22.38 o 8 3 0 17.72 18.81 30.70 o 10 3 0 301.04 168.86 53.31 o 12 3 0 1.72 31.87 62.13 o 0 4 0 8088.62 7035.76 134.40 o 2 4 0 61458.53 61909.05 833.26 o 4 4 0 10.53 25.23 15.38 o 6 4 0 1.08 -14.11 19.27 o 8 4 0 487.87 505.31 43.16 o 10 4 0 645.30 756.86 68.29 o 12 4 0 21.58 -4.93 57.26 o 2 5 0 235.41 346.37 55.29 o 4 5 0 239.01 233.32 23.21 o 6 5 0 138.60 87.85 24.57 o 8 5 0 970.43 891.59 45.54 o 10 5 0 3164.08 2985.86 89.40 o 12 5 0 0.99 0.91 59.61 o 0 6 0 581.02 550.73 54.49 o 2 6 0 36686.79 36078.83 423.44 o 4 6 0 535.03 599.13 36.98 o 6 6 0 12.49 3.63 22.05 o 8 6 0 975.20 945.05 52.39 o 10 6 0 534.76 493.96 55.88 o 12 6 0 53.89 -8.21 81.07 o 2 7 0 25542.01 26183.37 315.60 o 4 7 0 3967.68 4012.27 81.85 o 6 7 0 3164.45 3028.47 74.12 o 8 7 0 1154.39 1092.12 51.32 o 10 7 0 1486.98 1588.63 66.78 o 12 7 0 23.99 17.26 51.26 o 0 8 0 20874.82 19018.24 333.82 o 2 8 0 7524.87 7972.85 113.24 o 4 8 0 2690.68 2681.36 96.25 o 6 8 0 16.60 -4.48 25.51 o 8 8 0 121.22 41.20 34.11 o 10 8 0 72.05 66.84 39.85 o 12 8 0 45.86 86.99 51.07 o 2 9 0 4756.59 5186.66 83.96 o 4 9 0 1534.51 1626.90 43.37 o 6 9 0 351.43 337.15 45.89 o 8 9 0 356.85 348.21 54.15 o 10 9 0 347.64 442.59 55.13 o 12 9 0 5.50 -3.53 48.96 o 0 10 0 6382.81 6537.33 142.32 o 2 10 0 5820.41 5889.19 105.59 o 4 10 0 938.85 927.43 35.16 o 6 10 0 23.05 69.87 30.92 o 8 10 0 21.73 -47.45 35.51 o 10 10 0 74.44 69.62 45.97 o 12 10 0 152.31 138.16 58.00 o 2 11 0 181.15 71.38 22.41 o 4 11 0 147.79 197.21 33.52 o 6 11 0 53.94 24.34 25.23 o 8 11 0 694.87 889.27 61.36 o 10 11 0 11.90 32.86 57.44 o 12 11 0 82.39 122.22 55.98 o 0 12 0 11761.30 12126.23 239.94 o 2 12 0 4290.18 3744.60 74.06 o 4 12 0 6263.46 6234.39 106.14 o 6 12 0 370.22 370.63 36.84 o 8 12 0 482.43 478.14 96.93 o 10 12 0 0.62 -18.57 45.78 o 12 12 0 0.37 29.47 60.37 o 2 13 0 274.74 247.20 32.28 o 4 13 0 2495.26 2425.89 61.69 o 6 13 0 1500.64 1480.44 53.38 o 8 13 0 1.28 -43.70 32.43 o 10 13 0 5.24 6.00 57.77 o 0 14 0 3215.44 2936.84 95.81 o 2 14 0 7.10 16.65 28.38 o 4 14 0 181.57 199.05 33.14 o 6 14 0 1523.44 1437.94 53.56 o 8 14 0 77.14 30.79 33.83 o 10 14 0 165.65 253.74 45.86 o 2 15 0 3569.79 3273.70 79.41 o 4 15 0 203.53 257.00 36.94 o 6 15 0 432.50 512.15 52.23 o 8 15 0 0.37 -21.77 36.83 o 10 15 0 197.86 208.63 48.09 o 0 16 0 5368.65 5192.81 142.58 o 2 16 0 1773.31 1697.49 57.04 o 4 16 0 628.77 735.09 52.63 o 6 16 0 85.29 84.29 37.65 o 8 16 0 2.76 -42.66 38.84 o 10 16 0 37.22 61.48 46.89 o 2 17 0 1802.92 1605.34 87.52 o 4 17 0 1218.79 1301.07 55.69 o 6 17 0 0.27 -31.40 35.27 o 8 17 0 89.97 68.51 45.30 o 0 18 0 139.34 32.29 52.37 o 2 18 0 4.08 -55.01 36.67 o 4 18 0 1714.54 1435.78 70.36 o 6 18 0 30.54 11.57 93.25 o 8 18 0 257.06 181.42 57.59 o 2 19 0 734.54 681.30 208.77 o 4 19 0 83.54 27.08 53.27 o 6 19 0 129.65 57.11 58.37 o 8 19 0 82.92 101.37 65.48 o 0 20 0 1.93 22.36 74.86 o 2 20 0 6.92 -31.33 56.78 o 4 20 0 71.70 -21.67 58.73 o 6 20 0 205.69 128.22 66.54 o 2 21 0 9.81 -14.56 59.28 o 4 21 0 25.12 -91.45 60.96 o 6 21 0 2.94 30.50 67.90 o 0 22 0 26.01 61.28 95.90 o 2 22 0 234.82 269.97 74.29 o 4 22 0 0.50 4.38 65.88 o 2 23 0 4.86 -4.89 118.59 o 4 23 0 14.28 -4.26 98.88 o 0 24 0 209.18 108.48 110.97 o 2 24 0 53.16 20.77 73.90 o 1 1 1 35256.50 32715.78 398.25 o 2 1 1 1838.07 1783.82 27.44 o 3 1 1 439.06 343.50 12.62 o 4 1 1 71.07 71.52 10.71 o 5 1 1 295.24 391.69 20.71 o 6 1 1 2031.27 1989.73 54.12 o 7 1 1 13.10 4.54 16.42 o 8 1 1 10.96 -26.94 21.81 o 9 1 1 158.07 118.00 30.39 o 10 1 1 190.03 155.09 35.10 o 11 1 1 31.32 25.93 35.21 o 12 1 1 422.23 381.49 52.26 o 13 1 1 0.17 -68.74 45.82 o 0 2 1 12453.46 12264.94 226.13 o 1 2 1 34214.89 33856.18 411.58 o 2 2 1 14233.78 13927.19 149.06 o 3 2 1 11590.55 10840.77 133.86 o 4 2 1 0.68 1.29 9.04 o 5 2 1 10216.01 10840.38 120.39 o 6 2 1 1582.61 1471.30 39.23 o 7 2 1 1619.33 1799.02 41.73 o 8 2 1 3.80 -10.24 19.67 o 9 2 1 1469.84 1295.07 48.79 o 10 2 1 28.54 30.08 30.77 o 11 2 1 256.51 204.72 39.79 o 12 2 1 14.05 -7.63 41.38 o 13 2 1 58.53 97.42 49.34 o 1 3 1 2907.46 3048.38 36.24 o 2 3 1 27247.66 27687.03 268.95 o 3 3 1 239.46 184.44 12.75 o 4 3 1 1188.02 1128.72 24.41 o 5 3 1 0.67 -1.39 11.27 o 6 3 1 1565.89 1826.91 36.57 o 7 3 1 27.93 14.77 16.39 o 8 3 1 300.28 265.18 26.90 o 9 3 1 443.04 431.83 35.49 o 10 3 1 127.17 148.56 37.97 o 11 3 1 78.38 -3.51 36.74 o 12 3 1 147.19 106.63 56.39 o 13 3 1 2.71 -3.01 46.93 o 0 4 1 2302.70 2467.31 46.04 o 1 4 1 49.50 31.45 6.92 o 2 4 1 9597.91 9723.06 103.08 o 3 4 1 445.54 437.72 16.05 o 4 4 1 419.40 414.35 21.37 o 5 4 1 2096.18 2242.61 39.19 o 6 4 1 3241.26 3511.81 59.82 o 7 4 1 574.17 639.94 26.16 o 8 4 1 36.99 37.40 20.05 o 9 4 1 1169.60 1126.85 40.44 o 10 4 1 28.22 35.47 30.56 o 11 4 1 498.01 422.40 47.92 o 12 4 1 22.20 -1.96 42.51 o 13 4 1 0.13 -24.52 48.34 o 1 5 1 11822.26 10943.95 105.65 o 2 5 1 2851.57 2703.07 39.76 o 3 5 1 977.46 924.53 21.89 o 4 5 1 29.39 40.81 12.52 o 5 5 1 1877.25 1915.47 36.73 o 6 5 1 1138.70 1198.80 34.73 o 7 5 1 539.73 526.02 28.04 o 8 5 1 1012.02 991.93 33.70 o 9 5 1 1856.23 1744.70 45.22 o 10 5 1 177.72 118.93 29.20 o 11 5 1 29.96 -5.66 33.09 o 12 5 1 69.86 50.64 45.32 o 13 5 1 0.96 2.44 49.14 o 0 6 1 178522.58 163392.28 1846.58 o 1 6 1 6308.76 6431.98 63.48 o 2 6 1 29.93 25.53 9.96 o 3 6 1 2806.58 2664.77 41.03 o 4 6 1 64.42 67.64 13.70 o 5 6 1 18.96 6.75 14.34 o 6 6 1 85.72 88.06 18.12 o 7 6 1 12.57 19.68 18.27 o 8 6 1 33.62 21.17 20.58 o 9 6 1 472.77 512.65 45.12 o 10 6 1 25.97 13.81 26.99 o 11 6 1 241.58 198.93 32.35 o 12 6 1 17.26 -22.14 38.82 o 13 6 1 0.01 -26.46 50.85 o 1 7 1 1142.80 1155.71 21.80 o 2 7 1 3718.13 3969.70 45.94 o 3 7 1 621.69 760.00 20.52 o 4 7 1 448.00 568.09 27.94 o 5 7 1 1944.92 2058.65 39.94 o 6 7 1 49.72 56.29 17.89 o 7 7 1 42.46 25.11 19.74 o 8 7 1 14.53 -12.25 21.37 o 9 7 1 350.16 425.64 33.51 o 10 7 1 130.07 111.67 33.28 o 11 7 1 75.25 10.45 30.39 o 12 7 1 13.84 -26.14 37.67 o 13 7 1 51.04 134.45 53.67 o 0 8 1 1103.35 1167.59 32.78 o 1 8 1 247.53 283.41 15.59 o 2 8 1 92.39 116.44 12.79 o 3 8 1 74.32 69.82 12.32 o 4 8 1 30.11 18.86 13.63 o 5 8 1 947.44 909.14 28.04 o 6 8 1 984.68 999.63 32.71 o 7 8 1 51.25 17.09 19.73 o 8 8 1 2.44 -27.31 21.96 o 9 8 1 208.24 144.73 28.64 o 10 8 1 0.00 -14.26 28.48 o 11 8 1 119.26 137.19 34.60 o 12 8 1 28.91 7.99 35.59 o 13 8 1 148.49 79.79 48.47 o 1 9 1 7121.79 7131.74 74.31 o 2 9 1 29.27 5.28 12.16 o 3 9 1 1778.74 1690.80 30.57 o 4 9 1 599.83 655.01 21.63 o 5 9 1 1426.85 1408.41 35.19 o 6 9 1 191.76 287.71 25.18 o 7 9 1 272.24 310.65 31.66 o 8 9 1 17.07 -13.21 23.73 o 9 9 1 898.09 955.77 42.78 o 10 9 1 128.86 127.52 31.74 o 11 9 1 25.53 1.39 32.79 o 12 9 1 7.56 -19.07 37.64 o 0 10 1 2703.39 2717.46 56.35 o 1 10 1 3127.57 2978.71 41.98 o 2 10 1 14392.46 14785.25 138.51 o 3 10 1 1194.56 1161.99 26.42 o 4 10 1 0.85 -21.25 14.16 o 5 10 1 696.47 708.66 26.23 o 6 10 1 7.44 6.70 30.85 o 7 10 1 14.84 -18.46 21.80 o 8 10 1 56.17 18.97 25.05 o 9 10 1 63.58 33.50 28.18 o 10 10 1 0.25 -25.50 29.31 o 11 10 1 859.40 958.42 52.32 o 12 10 1 139.35 127.43 41.34 o 1 11 1 1307.12 1327.53 29.14 o 2 11 1 423.55 509.20 26.08 o 3 11 1 167.90 149.75 17.39 o 4 11 1 911.52 963.09 27.17 o 5 11 1 1055.98 933.31 28.10 o 6 11 1 741.05 826.09 32.84 o 7 11 1 0.82 5.88 24.09 o 8 11 1 203.18 221.82 30.90 o 9 11 1 164.48 114.45 30.54 o 10 11 1 8.70 -11.87 30.87 o 11 11 1 2.63 -25.19 35.11 o 12 11 1 35.82 39.69 39.82 o 0 12 1 56.91 55.65 24.03 o 1 12 1 3205.56 3169.93 46.71 o 2 12 1 3447.98 3284.37 48.33 o 3 12 1 2815.57 2699.23 43.56 o 4 12 1 75.98 78.42 18.60 o 5 12 1 0.87 -25.44 16.96 o 6 12 1 349.73 372.22 26.07 o 7 12 1 2399.00 2214.81 47.78 o 8 12 1 241.96 230.83 31.80 o 9 12 1 4.33 -4.98 29.74 o 10 12 1 32.51 47.75 32.46 o 11 12 1 6.11 -42.88 33.96 o 12 12 1 1.34 -52.35 40.66 o 1 13 1 490.93 682.00 39.63 o 2 13 1 304.99 322.40 23.45 o 3 13 1 51.54 27.99 18.18 o 4 13 1 732.14 807.82 31.62 o 5 13 1 15.58 12.77 18.86 o 6 13 1 66.25 80.68 21.65 o 7 13 1 1610.04 1515.09 38.84 o 8 13 1 54.87 36.66 24.16 o 9 13 1 131.46 112.87 30.15 o 10 13 1 8.47 13.18 38.26 o 11 13 1 104.89 73.91 39.89 o 0 14 1 542.70 494.03 41.50 o 1 14 1 777.36 828.98 30.59 o 2 14 1 388.76 463.86 27.65 o 3 14 1 29.33 21.81 19.99 o 4 14 1 312.99 315.47 25.69 o 5 14 1 800.71 922.50 35.26 o 6 14 1 24.14 -33.31 25.38 o 7 14 1 3.02 -26.78 22.16 o 8 14 1 61.33 34.26 25.38 o 9 14 1 96.18 61.15 27.81 o 10 14 1 196.14 227.45 36.37 o 11 14 1 165.13 162.40 40.21 o 1 15 1 84.06 46.26 21.83 o 2 15 1 1182.60 1270.73 35.13 o 3 15 1 805.92 824.53 34.34 o 4 15 1 147.29 152.79 24.80 o 5 15 1 958.66 1000.28 34.97 o 6 15 1 65.12 54.14 23.82 o 7 15 1 29.15 25.98 24.87 o 8 15 1 1.51 12.91 26.12 o 9 15 1 109.53 90.08 29.50 o 10 15 1 80.69 115.52 32.45 o 0 16 1 111.41 131.65 36.51 o 1 16 1 354.65 395.36 33.11 o 2 16 1 0.11 -32.54 22.43 o 3 16 1 4066.37 3872.04 61.16 o 4 16 1 738.47 828.26 44.98 o 5 16 1 59.40 21.03 24.43 o 6 16 1 41.54 21.82 25.17 o 7 16 1 140.08 168.70 28.86 o 8 16 1 9.63 -14.65 27.96 o 9 16 1 369.83 366.67 35.75 o 10 16 1 7.09 -14.99 33.96 o 1 17 1 32.02 52.31 24.96 o 2 17 1 1.52 -6.36 24.73 o 3 17 1 5067.06 4926.24 71.84 o 4 17 1 0.19 -26.17 24.34 o 5 17 1 37.67 9.56 27.36 o 6 17 1 9.55 -2.46 28.67 o 7 17 1 19.64 -36.74 29.91 o 8 17 1 62.28 73.33 33.31 o 9 17 1 141.81 184.26 35.51 o 0 18 1 21.22 26.28 54.21 o 1 18 1 1638.34 1520.10 49.78 o 2 18 1 9.84 -44.75 29.83 o 3 18 1 74.24 41.16 29.71 o 4 18 1 174.69 181.39 33.77 o 5 18 1 10.71 12.68 30.77 o 6 18 1 4.13 -45.40 30.27 o 7 18 1 38.34 40.23 35.71 o 8 18 1 5.60 -51.70 34.46 o 9 18 1 12.50 -40.06 40.55 o 1 19 1 267.15 206.89 35.28 o 2 19 1 3.00 -45.72 30.48 o 3 19 1 0.13 -35.69 32.90 o 4 19 1 15.25 -16.92 35.45 o 5 19 1 932.17 1035.18 58.32 o 6 19 1 0.19 -14.47 36.83 o 7 19 1 720.29 883.52 65.23 o 8 19 1 47.28 15.84 39.72 o 0 20 1 11.07 -30.12 55.04 o 1 20 1 341.84 344.66 50.05 o 2 20 1 1.15 -57.04 38.02 o 3 20 1 25.79 -59.05 39.37 o 4 20 1 49.24 45.17 42.77 o 5 20 1 35.95 -3.43 39.69 o 6 20 1 0.36 14.52 43.66 o 7 20 1 54.62 66.25 46.33 o 1 21 1 6.13 -6.64 41.78 o 2 21 1 112.69 89.34 44.88 o 3 21 1 26.15 16.51 42.79 o 4 21 1 119.94 66.60 46.31 o 5 21 1 321.67 325.88 52.67 o 6 21 1 0.05 -17.60 46.31 o 0 22 1 407.52 299.96 75.61 o 1 22 1 418.55 393.65 55.98 o 2 22 1 18.84 19.89 48.45 o 3 22 1 68.88 69.36 48.54 o 4 22 1 5.17 20.82 48.49 o 5 22 1 107.87 80.01 50.66 o 1 23 1 5.38 37.61 59.86 o 2 23 1 5.69 -71.61 47.74 o 3 23 1 11.49 -71.21 47.47 o 4 23 1 55.44 16.75 52.19 o 0 24 1 34.35 -110.50 73.67 o 1 24 1 723.26 711.18 71.84 o 0 0 2 18497.56 17385.65 432.44 o 1 0 2 27005.45 25250.59 1247.39 o 2 0 2 8.85 -11.71 7.81 o 3 0 2 4665.85 4211.16 72.37 o 4 0 2 4204.13 4089.68 101.86 o 5 0 2 186.83 97.80 19.33 o 6 0 2 0.61 1.36 19.54 o 7 0 2 7.32 -4.64 29.87 o 8 0 2 28.15 -14.96 30.63 o 9 0 2 929.94 763.70 58.53 o 10 0 2 630.28 726.10 70.56 o 11 0 2 392.03 534.31 71.39 o 12 0 2 11.18 52.44 111.88 o 13 0 2 7.67 -95.21 101.20 o 1 1 2 37496.45 35944.17 504.06 o 2 1 2 18366.08 18354.92 204.04 o 3 1 2 1433.84 1216.36 20.03 o 4 1 2 2071.66 2069.75 54.67 o 5 1 2 53.20 44.55 13.96 o 6 1 2 11474.50 11618.98 146.36 o 7 1 2 1.93 -23.46 16.08 o 8 1 2 547.50 617.85 34.68 o 9 1 2 216.13 218.38 33.01 o 10 1 2 681.77 706.25 49.52 o 11 1 2 58.55 40.20 37.88 o 12 1 2 7.49 -58.15 38.76 o 13 1 2 9.03 -18.37 48.01 o 0 2 2 32.29 -0.50 18.05 o 1 2 2 0.99 -7.86 5.24 o 2 2 2 23738.62 23110.87 250.82 o 3 2 2 89.34 105.66 10.46 o 4 2 2 84.51 72.53 10.92 o 5 2 2 75.48 37.00 13.00 o 6 2 2 401.15 386.63 21.40 o 7 2 2 2115.54 2224.15 48.02 o 8 2 2 276.85 301.44 28.11 o 9 2 2 7.33 1.63 23.43 o 10 2 2 213.15 212.25 38.12 o 11 2 2 291.90 361.76 46.44 o 12 2 2 4.95 8.27 40.49 o 13 2 2 0.46 -44.06 48.20 o 1 3 2 4918.84 5242.68 60.05 o 2 3 2 7579.38 7112.21 77.21 o 3 3 2 6173.17 5611.89 103.28 o 4 3 2 3005.85 2851.64 41.97 o 5 3 2 5575.76 5778.62 73.35 o 6 3 2 31.58 19.38 14.93 o 7 3 2 44.93 2.41 15.22 o 8 3 2 0.35 -8.64 20.16 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