#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210070.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_2210070_Fobs loop_ _publ_author_name 'Li, Gong-Chun' 'Yang, Feng-Ling' _publ_section_title ; N-(4,6-Dimethyl-2,3-dihydropyrimidin-2-ylidene)benzenesulfonamide ; _journal_coeditor_code AT2090 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4205 _journal_page_last o4206 _journal_volume 62 _journal_year 2006 _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 90.888 _cell_angle_gamma 90.000 _cell_length_a 8.6895 _cell_length_b 9.0539 _cell_length_c 15.9006 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7991 _[local]_cod_data_source_file at2090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060616C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.88 _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 1 0 0 2817.13 2796.66 54.65 o 2 0 0 3469.78 3557.03 68.69 o 3 0 0 5272.86 5543.34 106.69 o 4 0 0 429.57 556.49 12.10 o 5 0 0 711.16 631.63 13.93 o 6 0 0 475.01 472.79 11.27 o 7 0 0 144.70 136.34 4.86 o 8 0 0 0.41 3.14 1.56 o 9 0 0 238.34 231.59 7.68 o 10 0 0 36.17 41.33 3.32 o 1 1 0 3111.32 3591.48 49.13 o 2 1 0 3655.68 3831.53 70.00 o 3 1 0 16.41 22.41 1.20 o 4 1 0 3508.48 3671.09 71.44 o 5 1 0 9.05 18.89 8.89 o 6 1 0 16.99 8.52 1.67 o 7 1 0 76.69 72.89 2.44 o 8 1 0 4.65 4.98 1.13 o 9 1 0 0.05 0.94 1.68 o 10 1 0 67.12 70.15 3.00 o 0 2 0 1737.54 1670.27 22.92 o 1 2 0 0.85 2.31 1.76 o 2 2 0 1488.69 1652.56 16.12 o 3 2 0 30.58 29.76 0.74 o 4 2 0 0.10 2.25 0.50 o 5 2 0 57.36 52.50 1.39 o 6 2 0 14.86 13.42 1.97 o 7 2 0 34.33 35.28 1.42 o 8 2 0 8.17 7.26 1.54 o 9 2 0 23.50 21.43 1.48 o 10 2 0 93.13 91.79 2.74 o 1 3 0 2297.77 2371.49 22.95 o 2 3 0 677.61 610.34 6.35 o 3 3 0 896.02 1007.73 12.39 o 4 3 0 2863.69 3093.83 44.68 o 5 3 0 498.02 525.30 6.87 o 6 3 0 160.02 156.62 3.96 o 7 3 0 4.44 2.50 0.76 o 8 3 0 29.05 26.25 1.38 o 9 3 0 12.11 8.79 1.18 o 10 3 0 0.44 -1.10 1.26 o 0 4 0 516.61 502.51 7.61 o 1 4 0 213.98 182.36 2.35 o 2 4 0 2619.53 2841.30 27.59 o 3 4 0 1646.47 1668.88 16.60 o 4 4 0 82.43 77.15 1.58 o 5 4 0 743.87 791.18 19.80 o 6 4 0 9.22 14.27 2.05 o 7 4 0 9.21 8.10 0.97 o 8 4 0 278.67 282.19 6.58 o 9 4 0 3.02 1.75 1.30 o 10 4 0 180.97 188.96 5.09 o 1 5 0 45.25 40.91 1.88 o 2 5 0 740.55 839.76 8.80 o 3 5 0 234.80 248.28 3.74 o 4 5 0 83.01 86.60 1.52 o 5 5 0 31.56 29.15 1.11 o 6 5 0 874.21 869.18 20.94 o 7 5 0 31.57 21.76 1.43 o 8 5 0 177.15 172.74 4.50 o 9 5 0 163.08 179.92 11.96 o 0 6 0 3.87 7.40 1.47 o 1 6 0 20.62 19.39 0.86 o 2 6 0 24.43 21.45 0.93 o 3 6 0 121.34 137.06 2.26 o 4 6 0 0.56 -0.15 0.52 o 5 6 0 25.73 22.58 1.11 o 6 6 0 116.82 107.14 2.52 o 7 6 0 48.43 41.06 2.16 o 8 6 0 42.20 42.42 2.38 o 9 6 0 3.64 2.09 1.46 o 1 7 0 287.56 301.98 3.95 o 2 7 0 38.60 42.56 1.30 o 3 7 0 22.82 24.66 1.10 o 4 7 0 2.32 0.96 0.61 o 5 7 0 140.36 134.56 2.94 o 6 7 0 143.78 139.92 3.16 o 7 7 0 0.42 0.01 1.51 o 8 7 0 13.76 12.45 1.78 o 0 8 0 463.69 437.06 7.63 o 1 8 0 23.26 25.99 1.51 o 2 8 0 196.66 189.55 3.00 o 3 8 0 1.47 0.78 0.66 o 4 8 0 64.27 61.30 2.22 o 5 8 0 218.93 225.60 4.17 o 6 8 0 51.33 52.10 1.97 o 7 8 0 61.75 71.08 2.88 o 1 9 0 2.08 1.46 0.70 o 2 9 0 52.68 53.78 1.61 o 3 9 0 58.03 61.18 1.95 o 4 9 0 180.93 183.42 3.65 o 5 9 0 1.68 1.44 0.91 o 6 9 0 85.34 79.73 2.46 o 0 10 0 70.93 84.57 2.91 o 1 10 0 6.03 5.27 1.00 o 2 10 0 3.44 5.30 0.99 o 3 10 0 19.31 18.91 1.39 o 4 10 0 0.54 1.21 2.83 o 5 10 0 42.93 41.54 3.15 o 1 11 0 5.55 6.70 2.11 o 2 11 0 10.81 14.28 1.72 o -10 1 1 173.16 180.56 4.88 o -9 1 1 83.98 86.71 5.89 o -8 1 1 39.02 38.30 1.95 o -7 1 1 99.52 99.79 2.93 o -6 1 1 255.50 263.71 5.07 o -5 1 1 946.25 964.08 14.36 o -4 1 1 2968.68 3037.44 41.98 o -3 1 1 318.21 351.89 5.55 o -2 1 1 1.84 3.63 0.47 o -1 1 1 2979.46 3264.94 44.80 o 0 1 1 638.44 575.79 8.29 o 1 1 1 178.97 150.80 2.66 o 2 1 1 593.97 652.36 24.98 o 3 1 1 1233.70 1207.14 35.37 o 4 1 1 3325.49 3615.57 121.60 o 5 1 1 30.13 23.30 1.25 o 6 1 1 1058.88 1061.04 16.00 o 7 1 1 43.76 54.84 2.12 o 8 1 1 139.82 141.30 5.08 o 9 1 1 20.11 19.92 1.80 o 10 1 1 310.08 310.79 11.14 o -10 2 1 68.28 60.87 2.27 o -9 2 1 361.91 378.34 12.88 o -8 2 1 297.22 313.14 6.68 o -7 2 1 0.21 0.97 0.69 o -6 2 1 803.99 788.98 9.96 o -5 2 1 365.22 358.14 4.98 o -4 2 1 509.74 517.84 6.54 o -3 2 1 5.22 0.61 0.36 o -2 2 1 327.27 380.04 4.06 o -1 2 1 214.64 190.13 2.42 o 0 2 1 12827.32 11341.85 125.00 o 1 2 1 1904.39 2029.93 27.81 o 2 2 1 4787.89 5147.35 92.63 o 3 2 1 1874.90 2005.86 24.66 o 4 2 1 839.55 796.54 13.61 o 5 2 1 552.19 540.55 19.81 o 6 2 1 206.84 190.20 4.11 o 7 2 1 1155.51 1169.69 17.84 o 8 2 1 201.38 222.59 4.00 o 9 2 1 103.00 104.31 2.85 o 10 2 1 316.52 326.79 15.46 o -10 3 1 28.08 26.09 1.72 o -9 3 1 336.11 347.61 5.73 o -8 3 1 68.10 56.70 1.89 o -7 3 1 279.36 287.07 9.47 o -6 3 1 969.61 961.07 11.90 o -5 3 1 5.07 10.11 0.81 o -4 3 1 1265.84 1281.18 24.43 o -3 3 1 963.86 979.32 9.98 o -2 3 1 15.90 3.98 0.42 o -1 3 1 0.55 2.70 0.65 o 0 3 1 430.73 370.72 3.99 o 1 3 1 277.35 323.99 3.56 o 2 3 1 480.07 536.29 5.64 o 3 3 1 201.06 223.32 3.12 o 4 3 1 41.86 33.20 0.93 o 5 3 1 1016.94 1024.21 12.35 o 6 3 1 292.57 284.89 4.36 o 7 3 1 7.91 4.83 0.83 o 8 3 1 228.41 229.56 4.12 o 9 3 1 181.67 194.43 4.89 o 10 3 1 26.25 30.71 2.26 o -10 4 1 21.59 25.90 2.14 o -9 4 1 0.08 -0.91 0.91 o -8 4 1 15.15 14.12 1.63 o -7 4 1 19.87 16.99 1.39 o -6 4 1 11.32 10.35 0.97 o -5 4 1 180.46 184.40 3.14 o -4 4 1 279.94 276.71 3.51 o -3 4 1 91.44 107.86 1.73 o -2 4 1 354.85 341.59 5.31 o -1 4 1 606.53 656.87 11.30 o 0 4 1 572.69 614.62 6.44 o 1 4 1 958.16 1026.65 10.37 o 2 4 1 6.73 8.96 0.58 o 3 4 1 144.66 145.61 2.35 o 4 4 1 70.23 86.70 1.60 o 5 4 1 49.65 56.73 1.37 o 6 4 1 291.99 268.11 4.24 o 7 4 1 32.03 27.21 1.43 o 8 4 1 13.56 11.71 1.49 o 9 4 1 0.00 0.62 1.19 o 10 4 1 9.51 8.14 1.66 o -9 5 1 36.86 40.15 2.36 o -8 5 1 2.95 1.11 0.91 o -7 5 1 31.15 26.24 1.42 o -6 5 1 105.46 99.70 2.36 o -5 5 1 1.39 0.72 0.58 o -4 5 1 4.61 2.12 0.53 o -3 5 1 110.09 102.98 1.78 o -2 5 1 570.22 550.13 6.06 o -1 5 1 136.36 162.26 2.28 o 0 5 1 336.27 339.06 3.96 o 1 5 1 151.37 154.83 2.22 o 2 5 1 56.33 65.77 1.33 o 3 5 1 14.81 21.88 0.88 o 4 5 1 89.45 70.23 1.49 o 5 5 1 0.29 -0.53 0.53 o 6 5 1 318.88 326.07 5.01 o 7 5 1 60.81 54.67 2.41 o 8 5 1 13.46 12.86 1.70 o 9 5 1 26.92 27.46 2.06 o -9 6 1 14.24 13.27 2.01 o -8 6 1 147.22 158.25 4.38 o -7 6 1 0.56 -0.38 0.98 o -6 6 1 6.44 3.89 0.94 o -5 6 1 15.47 13.61 1.21 o -4 6 1 43.98 45.90 1.48 o -3 6 1 2.03 0.81 0.49 o -2 6 1 171.31 184.88 3.17 o -1 6 1 244.57 251.76 3.30 o 0 6 1 58.33 50.88 1.26 o 1 6 1 15.12 13.70 0.79 o 2 6 1 459.98 467.71 5.42 o 3 6 1 36.38 36.33 1.41 o 4 6 1 314.93 299.86 3.98 o 5 6 1 710.18 673.34 8.99 o 6 6 1 136.58 137.82 3.04 o 7 6 1 42.22 39.22 2.13 o 8 6 1 20.70 18.84 2.72 o 9 6 1 170.68 185.81 5.06 o -8 7 1 1.44 -0.49 1.27 o -7 7 1 5.96 2.46 1.25 o -6 7 1 331.19 329.90 6.63 o -5 7 1 280.61 279.82 4.21 o -4 7 1 156.42 147.50 2.56 o -3 7 1 17.36 14.67 0.93 o -2 7 1 87.76 84.15 1.79 o -1 7 1 521.33 517.06 6.01 o 0 7 1 146.46 151.92 2.45 o 1 7 1 180.06 186.68 2.82 o 2 7 1 78.86 86.04 1.86 o 3 7 1 92.43 83.89 1.82 o 4 7 1 135.17 110.66 3.22 o 5 7 1 2.10 4.23 0.89 o 6 7 1 133.39 121.10 2.90 o 7 7 1 1.45 0.86 1.19 o 8 7 1 18.97 26.09 2.22 o -7 8 1 0.25 -0.59 1.44 o -6 8 1 0.02 0.73 1.08 o -5 8 1 54.74 50.02 1.63 o -4 8 1 58.58 51.61 1.57 o -3 8 1 44.46 41.98 1.76 o -2 8 1 26.02 21.46 1.07 o -1 8 1 1124.62 1129.19 12.02 o 0 8 1 606.48 570.78 6.70 o 1 8 1 0.54 0.60 0.83 o 2 8 1 167.49 159.42 2.68 o 3 8 1 46.05 42.11 1.56 o 4 8 1 4.87 3.24 0.86 o 5 8 1 5.28 7.69 1.10 o 6 8 1 9.34 11.17 2.27 o 7 8 1 7.65 5.58 1.47 o -6 9 1 10.13 6.99 1.51 o -5 9 1 2.90 2.92 1.06 o -4 9 1 3.69 4.29 1.00 o -3 9 1 50.90 52.09 1.64 o -2 9 1 139.54 138.50 2.59 o -1 9 1 67.72 66.46 2.10 o 0 9 1 39.05 37.24 1.51 o 1 9 1 2.45 2.40 0.73 o 2 9 1 0.07 0.24 0.74 o 3 9 1 1.48 2.94 0.84 o 4 9 1 0.89 0.29 0.81 o 5 9 1 41.90 44.02 3.91 o 6 9 1 7.69 6.27 1.15 o -5 10 1 92.72 108.75 2.98 o -4 10 1 0.02 0.44 1.75 o -3 10 1 40.30 41.82 2.15 o -2 10 1 0.82 1.23 0.95 o -1 10 1 67.89 80.88 2.38 o 0 10 1 114.52 122.78 2.88 o 1 10 1 49.21 53.36 1.91 o 2 10 1 75.74 76.26 2.28 o 3 10 1 37.32 40.28 1.72 o 4 10 1 2.77 3.25 1.12 o 5 10 1 4.27 2.42 1.05 o -2 11 1 62.18 76.56 3.02 o -1 11 1 94.44 104.21 4.76 o 0 11 1 63.30 75.07 2.94 o 1 11 1 62.40 81.63 3.05 o 2 11 1 0.03 1.39 2.30 o -10 0 2 74.11 63.29 3.97 o -9 0 2 121.19 123.56 5.23 o -8 0 2 22.28 23.43 2.35 o -7 0 2 110.18 129.82 4.75 o -6 0 2 507.93 564.41 13.03 o -5 0 2 23.40 35.27 2.08 o -4 0 2 7990.05 8604.97 165.15 o -3 0 2 1.84 5.56 0.79 o -2 0 2 23680.35 22470.51 429.29 o -1 0 2 4469.80 4643.11 90.08 o 0 0 2 703.23 707.45 14.45 o 1 0 2 14755.21 12908.81 248.40 o 2 0 2 10758.76 9699.47 579.05 o 3 0 2 785.07 890.36 18.16 o 5 0 2 0.11 0.49 0.84 o 6 0 2 3.63 -0.30 1.05 o 7 0 2 10.19 12.34 1.82 o 8 0 2 19.40 25.42 2.36 o 9 0 2 212.49 217.86 7.46 o 10 0 2 200.81 192.59 7.20 o -10 1 2 40.68 43.72 1.96 o -9 1 2 37.36 41.74 3.45 o -8 1 2 27.11 21.80 1.76 o -7 1 2 98.34 80.21 3.35 o -6 1 2 263.81 297.41 5.55 o -5 1 2 332.55 336.51 5.82 o -4 1 2 352.96 375.73 6.12 o -3 1 2 6696.85 7016.60 172.54 o -2 1 2 12164.93 12121.65 251.51 o -1 1 2 2283.51 2186.62 30.21 o 0 1 2 7962.86 7223.75 105.38 o 1 1 2 332.94 318.17 3.42 o 2 1 2 742.07 656.35 11.09 o 3 1 2 1373.29 1359.04 15.58 o 4 1 2 1668.51 1743.10 24.60 o 5 1 2 118.28 126.11 2.90 o 6 1 2 50.05 61.89 2.12 o 7 1 2 110.70 121.30 3.29 o 8 1 2 9.23 7.80 1.77 o 9 1 2 2.17 1.17 1.17 o 10 1 2 88.68 101.55 3.68 o -10 2 2 1.21 0.87 1.05 o -9 2 2 2.42 4.08 1.06 o -8 2 2 0.17 0.75 0.75 o -7 2 2 196.25 178.11 3.30 o -6 2 2 104.72 110.89 2.32 o -5 2 2 305.57 318.66 4.55 o -4 2 2 25.51 26.12 0.95 o -3 2 2 0.86 1.88 1.44 o -2 2 2 3426.85 3769.15 52.31 o -1 2 2 2553.76 2593.63 30.70 o 0 2 2 4319.64 4313.25 47.89 o 1 2 2 3511.37 3443.12 196.32 o 2 2 2 1092.42 1190.92 12.24 o 3 2 2 210.96 212.51 2.33 o 4 2 2 105.22 111.22 1.72 o 5 2 2 440.34 444.72 7.41 o 6 2 2 18.40 18.81 1.39 o 7 2 2 0.00 0.34 0.85 o 8 2 2 326.00 313.81 12.59 o 9 2 2 1.39 3.14 1.33 o 10 2 2 20.35 23.35 3.20 o -10 3 2 3.26 3.44 1.12 o -9 3 2 2.62 2.51 1.01 o -8 3 2 9.20 10.71 1.08 o -7 3 2 9.60 9.27 1.59 o -6 3 2 31.88 34.90 2.99 o -5 3 2 1123.10 1170.57 14.00 o -4 3 2 109.05 119.70 4.68 o -3 3 2 1174.34 1262.61 14.63 o -2 3 2 1185.08 1232.39 12.25 o -1 3 2 54.88 56.76 0.98 o 0 3 2 8463.62 8107.86 105.47 o 1 3 2 7.29 4.66 0.55 o 2 3 2 1027.40 1090.45 9.75 o 3 3 2 358.85 335.70 3.46 o 4 3 2 45.60 44.22 1.05 o 5 3 2 33.75 36.15 1.25 o 6 3 2 1149.24 1173.81 17.73 o 7 3 2 6.09 4.51 0.87 o 8 3 2 0.37 0.61 1.04 o 9 3 2 53.85 57.72 2.66 o 10 3 2 6.29 4.67 1.56 o -10 4 2 59.41 68.50 2.37 o -9 4 2 9.26 9.67 1.16 o -8 4 2 42.63 45.75 1.76 o -7 4 2 0.96 1.20 0.72 o -6 4 2 524.50 514.01 8.07 o -5 4 2 8.33 8.72 0.83 o -4 4 2 229.24 204.12 3.22 o -3 4 2 19.33 38.23 0.98 o -2 4 2 17.62 17.95 0.68 o -1 4 2 1642.70 1618.01 28.23 o 0 4 2 129.69 148.84 2.06 o 1 4 2 3593.32 3806.30 36.65 o 2 4 2 1103.89 1121.38 11.33 o 3 4 2 532.31 566.82 6.15 o 4 4 2 1717.67 1780.23 33.96 o 5 4 2 232.15 217.64 3.06 o 6 4 2 1098.64 1090.34 20.24 o 7 4 2 170.97 171.93 4.23 o 8 4 2 0.80 -0.96 0.96 o 9 4 2 75.71 84.77 3.80 o 10 4 2 46.55 47.51 3.22 o -9 5 2 97.83 91.76 2.65 o -8 5 2 97.41 98.23 2.57 o -7 5 2 85.07 86.11 2.29 o -6 5 2 665.33 665.75 8.84 o -5 5 2 617.55 627.30 8.25 o -4 5 2 340.92 335.88 4.19 o -3 5 2 9.41 5.62 0.58 o -2 5 2 334.31 313.77 4.14 o -1 5 2 19.49 17.10 0.71 o 0 5 2 206.17 177.70 2.64 o 1 5 2 343.55 318.77 3.79 o 2 5 2 106.18 110.48 2.56 o 3 5 2 27.21 38.70 1.34 o 4 5 2 8.60 6.86 0.66 o 5 5 2 480.63 472.88 5.64 o 6 5 2 77.57 79.40 2.18 o 7 5 2 0.12 -0.84 1.05 o 8 5 2 133.06 137.97 3.94 o 9 5 2 75.92 82.56 3.25 o -9 6 2 60.66 65.56 2.90 o -8 6 2 26.03 25.13 1.54 o -7 6 2 26.01 23.97 1.39 o -6 6 2 131.27 118.22 2.68 o -5 6 2 245.34 241.69 4.03 o -4 6 2 73.91 81.97 1.73 o -3 6 2 20.50 23.98 1.16 o -2 6 2 17.03 22.24 0.95 o -1 6 2 15.80 14.15 0.76 o 0 6 2 0.67 -0.42 0.42 o 1 6 2 37.32 31.44 1.03 o 2 6 2 44.32 36.12 1.13 o 3 6 2 236.70 247.45 3.36 o 4 6 2 12.54 15.14 2.36 o 5 6 2 31.40 24.88 1.30 o 6 6 2 101.24 99.36 2.55 o 7 6 2 11.66 10.86 1.59 o 8 6 2 0.04 0.81 1.51 o 9 6 2 71.02 69.66 3.09 o -8 7 2 0.21 -1.85 1.85 o -7 7 2 62.76 64.32 3.41 o -6 7 2 43.60 39.96 1.69 o -5 7 2 1.62 2.70 0.71 o -4 7 2 10.51 11.48 1.12 o -3 7 2 57.44 57.49 1.70 o -2 7 2 7.92 11.39 0.88 o -1 7 2 440.03 419.16 5.10 o 0 7 2 206.51 211.77 3.06 o 1 7 2 3.33 2.22 0.84 o 2 7 2 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