#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206481.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_2206481_Fobs loop_ _publ_author_name 'Tian, Li' 'Wang, Da-Xiang' _publ_section_title ; 5-Azido-3,3-dimethyl-2-oxo-1-thia-4,6-diazaindan 1,1-dioxide ; _journal_coeditor_code LH6452 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2518 _journal_page_last o2519 _journal_volume 61 _journal_year 2005 _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 105.365 _cell_angle_gamma 90.000 _cell_length_a 14.4162 _cell_length_b 8.5691 _cell_length_c 17.0016 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file lh64523sup2.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50521F in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.13 _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 2 0 0 12136.65 12497.84 144.14 o 4 0 0 58467.80 61915.94 890.95 o 6 0 0 19022.21 19908.51 187.13 o 8 0 0 474.75 465.32 8.08 o 10 0 0 1229.10 1269.59 14.71 o 12 0 0 2193.20 2156.36 50.54 o 14 0 0 263.83 247.04 11.53 o 16 0 0 114.74 123.40 9.90 o 1 1 0 371.90 393.62 4.92 o 3 1 0 7931.94 7964.28 63.85 o 5 1 0 273.93 206.20 2.95 o 7 1 0 779.43 843.57 8.48 o 9 1 0 374.43 408.38 5.60 o 11 1 0 573.02 529.43 7.11 o 13 1 0 461.07 405.57 10.87 o 15 1 0 84.01 75.30 5.04 o 0 2 0 104410.30 88370.34 1421.01 o 2 2 0 20.43 11.04 1.57 o 4 2 0 563.82 519.92 5.26 o 6 2 0 353.54 334.35 4.24 o 8 2 0 564.08 506.03 6.11 o 10 2 0 57.21 53.81 3.35 o 12 2 0 733.31 682.57 10.36 o 14 2 0 29.27 34.47 4.28 o 16 2 0 10.95 14.40 4.68 o 1 3 0 28613.84 29293.19 625.57 o 3 3 0 394.38 502.65 5.12 o 5 3 0 652.75 585.92 6.13 o 7 3 0 1.04 1.46 1.38 o 9 3 0 294.16 280.59 4.67 o 11 3 0 2292.42 2163.56 23.60 o 13 3 0 1302.87 1292.97 16.51 o 15 3 0 329.59 332.36 8.57 o 0 4 0 2956.96 2907.23 33.95 o 2 4 0 400.40 409.77 4.39 o 4 4 0 1491.84 1435.79 17.75 o 6 4 0 122.65 121.94 2.86 o 8 4 0 81.43 85.36 2.75 o 10 4 0 0.52 3.02 2.68 o 12 4 0 14.21 10.10 3.29 o 14 4 0 50.13 47.61 5.42 o 1 5 0 6144.36 6438.52 51.93 o 3 5 0 198.12 168.83 6.36 o 5 5 0 939.32 982.91 12.59 o 7 5 0 250.61 252.19 5.21 o 9 5 0 848.29 851.34 14.05 o 11 5 0 743.02 745.44 13.77 o 13 5 0 215.17 228.92 8.67 o 0 6 0 20841.31 21055.21 339.50 o 2 6 0 987.40 1022.51 15.15 o 4 6 0 1295.32 1182.76 13.49 o 6 6 0 920.88 877.34 11.36 o 8 6 0 200.65 235.60 5.80 o 10 6 0 105.73 109.30 4.94 o 12 6 0 428.86 460.90 10.37 o 1 7 0 258.49 240.14 6.87 o 3 7 0 157.85 163.28 5.92 o 5 7 0 83.52 72.77 3.70 o 7 7 0 132.66 128.84 5.75 o 9 7 0 80.88 84.83 6.14 o 11 7 0 4.36 -1.03 5.51 o 0 8 0 8748.58 8112.90 136.04 o 2 8 0 523.48 485.30 10.29 o 4 8 0 228.06 192.15 7.93 o 6 8 0 429.43 442.72 10.73 o 8 8 0 297.44 344.97 9.87 o 10 8 0 65.27 64.50 6.05 o 1 9 0 1.11 0.04 5.76 o 3 9 0 92.46 101.41 4.77 o 5 9 0 96.46 134.90 6.82 o 7 9 0 16.82 14.17 4.75 o 0 10 0 234.78 163.42 10.47 o 2 10 0 0.03 -0.25 4.21 o -15 1 1 278.49 266.93 7.51 o -13 1 1 215.11 231.51 7.27 o -11 1 1 4324.75 4054.32 34.96 o -9 1 1 568.45 550.75 7.09 o -7 1 1 4422.09 5090.91 41.91 o -5 1 1 4708.86 4403.48 32.23 o -3 1 1 20494.31 20830.41 272.30 o -1 1 1 2538.65 2515.96 29.13 o 1 1 1 223.21 200.49 2.41 o 3 1 1 26428.02 27568.74 222.11 o 5 1 1 1176.85 1418.84 12.55 o 7 1 1 9617.38 9908.89 80.03 o 9 1 1 3591.69 3761.00 37.19 o 11 1 1 575.26 495.24 7.02 o 13 1 1 245.22 212.11 9.23 o 15 1 1 190.55 182.78 6.56 o -16 2 1 450.42 464.92 9.89 o -14 2 1 638.34 618.26 10.55 o -12 2 1 86.02 78.69 3.24 o -10 2 1 129.30 122.17 3.89 o -8 2 1 675.08 650.91 7.23 o -6 2 1 405.29 500.39 5.52 o -4 2 1 469.82 415.86 4.75 o -2 2 1 6332.52 6439.98 59.34 o 0 2 1 65078.91 61662.81 1091.00 o 2 2 1 2911.66 2805.31 20.62 o 4 2 1 2643.06 2419.00 20.26 o 6 2 1 3516.57 3491.56 29.17 o 8 2 1 1050.92 929.79 9.50 o 10 2 1 8.60 3.77 1.99 o 12 2 1 1489.43 1446.41 17.58 o 14 2 1 555.21 530.65 16.25 o -15 3 1 0.39 1.59 3.96 o -13 3 1 133.72 124.49 4.93 o -11 3 1 91.68 100.36 3.43 o -9 3 1 225.80 208.75 4.09 o -7 3 1 333.47 360.72 5.08 o -5 3 1 903.17 858.72 8.26 o -3 3 1 762.76 743.92 6.96 o -1 3 1 2325.38 2272.97 21.95 o 1 3 1 7327.00 7596.64 60.92 o 3 3 1 1267.63 1333.94 11.70 o 5 3 1 147.79 126.00 2.71 o 7 3 1 297.00 282.00 4.18 o 9 3 1 94.99 82.91 2.87 o 11 3 1 334.02 320.12 6.82 o 13 3 1 32.44 38.89 4.08 o 15 3 1 16.05 13.02 4.13 o -14 4 1 197.59 200.25 8.44 o -12 4 1 0.14 -1.00 3.14 o -10 4 1 45.53 49.43 2.69 o -8 4 1 860.27 883.13 9.32 o -6 4 1 320.57 360.00 4.70 o -4 4 1 12.13 13.16 1.22 o -2 4 1 2804.99 2951.76 28.58 o 0 4 1 17390.69 17716.58 204.12 o 2 4 1 477.83 520.93 5.34 o 4 4 1 285.84 375.44 4.13 o 6 4 1 575.60 506.73 6.35 o 8 4 1 1932.30 1909.93 17.47 o 10 4 1 147.68 151.11 5.16 o 12 4 1 1106.52 1124.71 14.78 o 14 4 1 410.35 439.10 9.30 o -13 5 1 20.59 15.29 4.74 o -11 5 1 390.62 385.48 9.69 o -9 5 1 123.15 123.73 4.38 o -7 5 1 302.97 290.68 5.67 o -5 5 1 20.09 24.05 2.17 o -3 5 1 2012.09 1972.09 20.17 o -1 5 1 324.15 339.26 5.02 o 1 5 1 601.46 545.32 7.98 o 3 5 1 361.73 360.54 5.59 o 5 5 1 197.57 187.05 4.09 o 7 5 1 417.41 414.90 5.88 o 9 5 1 109.23 127.52 5.45 o 11 5 1 90.93 89.30 5.77 o 13 5 1 165.66 154.42 7.41 o -12 6 1 0.17 -1.56 4.62 o -10 6 1 1.98 -3.10 3.92 o -8 6 1 580.65 624.32 9.21 o -6 6 1 0.67 2.75 2.00 o -4 6 1 10.64 16.00 1.94 o -2 6 1 1406.83 1420.72 19.69 o 0 6 1 5398.72 5310.16 75.85 o 2 6 1 33.02 30.32 2.93 o 4 6 1 232.97 238.00 5.21 o 6 6 1 1204.04 1157.79 11.97 o 8 6 1 198.99 183.41 8.50 o 10 6 1 369.48 367.93 7.93 o 12 6 1 194.87 209.05 8.46 o -11 7 1 723.92 768.33 15.47 o -9 7 1 362.72 370.13 9.67 o -7 7 1 200.29 162.16 7.35 o -5 7 1 748.32 825.95 11.89 o -3 7 1 1462.81 1378.60 19.90 o -1 7 1 140.65 114.32 4.86 o 1 7 1 84.70 76.20 6.82 o 3 7 1 1860.72 1807.06 32.64 o 5 7 1 33.37 45.55 4.29 o 7 7 1 1447.35 1413.25 21.82 o 9 7 1 1444.85 1522.50 37.03 o 11 7 1 238.71 252.27 8.98 o -10 8 1 2.21 1.53 4.47 o -8 8 1 0.70 2.86 3.94 o -6 8 1 22.35 30.11 3.48 o -4 8 1 7.60 6.96 2.68 o -2 8 1 9.10 10.93 5.76 o 0 8 1 67.94 76.29 7.04 o 2 8 1 292.07 284.17 7.97 o 4 8 1 14.93 13.43 3.09 o 6 8 1 98.09 125.70 6.14 o 8 8 1 73.82 91.71 6.25 o 10 8 1 6.58 4.99 6.73 o -7 9 1 46.77 34.87 7.97 o -5 9 1 263.49 257.75 8.76 o -3 9 1 13.14 8.46 4.16 o -1 9 1 31.85 33.40 4.51 o 1 9 1 167.82 168.13 6.96 o 3 9 1 26.82 31.71 4.65 o 5 9 1 9.13 20.31 4.87 o 7 9 1 71.63 47.29 5.97 o -2 10 1 312.07 297.17 15.55 o 0 10 1 400.77 371.96 10.46 o 2 10 1 79.78 90.20 9.28 o -16 0 2 1287.35 1341.96 30.94 o -14 0 2 4307.62 4358.86 76.20 o -12 0 2 1637.99 1636.75 25.06 o -10 0 2 6508.95 6417.17 61.71 o -8 0 2 1355.20 1185.54 13.16 o -6 0 2 12069.06 13597.35 165.92 o -4 0 2 485.59 564.97 7.56 o -2 0 2 60812.57 63374.09 4544.62 o 2 0 2 1942.63 1647.10 19.77 o 4 0 2 25362.87 26120.39 302.06 o 6 0 2 10840.48 10605.35 121.68 o 8 0 2 835.68 825.31 12.91 o 10 0 2 2584.26 2590.04 33.70 o 12 0 2 188.57 162.80 7.05 o 14 0 2 433.05 439.58 15.27 o 16 0 2 251.81 284.16 14.14 o -15 1 2 13.81 18.54 4.04 o -13 1 2 192.54 206.22 5.30 o -11 1 2 655.84 618.47 7.77 o -9 1 2 75.59 69.10 2.08 o -7 1 2 91.97 61.95 2.54 o -5 1 2 751.90 757.85 6.49 o -3 1 2 177.42 161.42 1.91 o -1 1 2 7888.66 7986.81 74.22 o 1 1 2 2542.69 2487.54 20.34 o 3 1 2 3857.97 3807.75 31.08 o 5 1 2 220.19 225.01 3.18 o 7 1 2 1643.67 1703.55 17.73 o 9 1 2 1711.93 1705.43 18.85 o 11 1 2 939.39 879.22 18.42 o 13 1 2 256.50 275.77 8.36 o 15 1 2 229.89 234.80 7.49 o -16 2 2 153.49 168.36 12.21 o -14 2 2 463.48 482.18 9.19 o -12 2 2 188.28 182.43 6.71 o -10 2 2 59.62 89.30 8.89 o -8 2 2 210.92 175.32 3.61 o -6 2 2 620.83 821.35 8.05 o -4 2 2 572.58 585.07 7.81 o -2 2 2 26112.55 26207.46 665.81 o 0 2 2 2857.74 2849.50 32.24 o 2 2 2 7.50 8.84 2.27 o 4 2 2 1073.23 1017.89 10.71 o 6 2 2 761.81 691.59 8.73 o 8 2 2 7.10 10.38 1.65 o 10 2 2 82.30 87.77 3.77 o 12 2 2 360.31 384.49 7.94 o 14 2 2 317.00 324.36 8.16 o -15 3 2 67.58 74.59 5.01 o -13 3 2 84.11 71.54 5.72 o -11 3 2 573.64 583.68 7.58 o -9 3 2 608.13 642.19 7.49 o -7 3 2 1953.74 2154.95 18.92 o -5 3 2 1712.73 1591.56 14.03 o -3 3 2 3597.37 3668.53 34.35 o -1 3 2 20329.30 21557.46 463.00 o 1 3 2 1960.41 1474.27 15.82 o 3 3 2 1615.07 1441.32 11.35 o 5 3 2 56.53 52.64 1.81 o 7 3 2 279.27 280.76 4.24 o 9 3 2 2779.98 2765.18 28.57 o 11 3 2 5539.76 5387.84 53.24 o 13 3 2 105.06 121.40 5.32 o 15 3 2 534.20 540.82 10.80 o -14 4 2 100.89 96.02 6.36 o -12 4 2 2.40 0.62 2.90 o -10 4 2 115.74 105.44 3.29 o -8 4 2 40.81 36.49 2.21 o -6 4 2 5.04 4.88 1.36 o -4 4 2 20.60 15.65 1.21 o -2 4 2 0.02 1.46 1.27 o 0 4 2 939.21 937.92 10.17 o 2 4 2 51.03 65.63 2.23 o 4 4 2 807.63 769.63 6.98 o 6 4 2 3.55 3.99 1.37 o 8 4 2 137.16 126.51 4.18 o 10 4 2 46.15 41.49 3.37 o 12 4 2 2.08 -2.63 3.43 o 14 4 2 29.48 34.26 4.44 o -13 5 2 24.69 24.18 6.07 o -11 5 2 515.63 501.64 14.09 o -9 5 2 448.81 490.07 9.04 o -7 5 2 64.74 60.17 3.04 o -5 5 2 2194.78 2183.46 22.56 o -3 5 2 0.68 1.16 1.71 o -1 5 2 3252.55 3518.19 34.07 o 1 5 2 21.23 34.09 1.57 o 3 5 2 678.65 656.45 6.26 o 5 5 2 135.33 122.81 2.82 o 7 5 2 216.25 227.20 5.37 o 9 5 2 2684.47 2604.55 27.94 o 11 5 2 2548.83 2565.54 28.28 o 13 5 2 386.31 435.80 9.25 o -12 6 2 46.82 41.15 5.36 o -10 6 2 352.40 354.80 9.10 o -8 6 2 136.47 162.43 6.33 o -6 6 2 35.71 33.37 2.41 o -4 6 2 177.35 201.47 4.64 o -2 6 2 3166.16 3180.72 39.53 o 0 6 2 1283.72 1260.21 17.76 o 2 6 2 130.29 144.12 5.09 o 4 6 2 971.71 959.90 12.07 o 6 6 2 1202.56 1167.61 14.20 o 8 6 2 1.05 4.62 3.72 o 10 6 2 116.45 124.61 5.00 o 12 6 2 0.13 -3.23 3.91 o -11 7 2 95.76 94.54 6.22 o -9 7 2 45.34 45.72 4.56 o -7 7 2 41.78 50.50 4.10 o -5 7 2 511.91 479.28 8.11 o -3 7 2 343.61 346.17 8.10 o -1 7 2 9.24 6.80 2.74 o 1 7 2 72.82 84.10 4.24 o 3 7 2 9.90 13.02 2.47 o 5 7 2 0.68 -0.85 3.16 o 7 7 2 52.91 53.29 4.77 o 9 7 2 93.70 89.07 7.85 o 11 7 2 27.34 25.13 5.67 o -10 8 2 188.30 174.67 7.86 o -8 8 2 182.06 215.88 8.20 o -6 8 2 43.96 34.88 4.65 o -4 8 2 304.64 313.61 8.39 o -2 8 2 2440.69 2312.03 61.01 o 0 8 2 397.06 338.90 9.25 o 2 8 2 2.88 0.78 3.19 o 4 8 2 310.71 283.30 8.50 o 6 8 2 802.41 816.97 15.30 o 8 8 2 1.56 2.84 4.51 o -7 9 2 25.90 30.52 5.02 o -5 9 2 57.92 88.47 4.64 o -3 9 2 134.59 136.77 10.47 o -1 9 2 44.99 40.10 4.77 o 1 9 2 73.34 68.90 5.09 o 3 9 2 48.82 51.97 6.38 o 5 9 2 2.53 12.57 4.42 o 7 9 2 66.39 56.83 6.03 o -2 10 2 225.73 208.06 8.30 o 0 10 2 23.42 26.13 5.16 o 2 10 2 19.67 15.92 4.80 o -15 1 3 27.34 20.31 3.11 o -13 1 3 1164.62 1240.19 13.32 o -11 1 3 1426.29 1380.21 12.33 o -9 1 3 303.27 311.21 7.25 o -7 1 3 7711.40 7794.92 56.61 o -5 1 3 9915.33 9799.13 70.69 o -3 1 3 3456.40 3306.97 24.18 o -1 1 3 15690.19 15660.01 126.25 o 1 1 3 1709.93 1679.46 14.11 o 3 1 3 8961.78 8739.31 70.14 o 5 1 3 5318.07 5686.92 64.88 o 7 1 3 4106.26 4306.93 41.92 o 9 1 3 3770.12 3771.54 37.85 o 11 1 3 2369.43 2246.58 36.02 o 13 1 3 2265.73 2339.70 26.50 o 15 1 3 420.16 439.49 9.84 o -16 2 3 788.78 812.58 13.06 o -14 2 3 164.35 171.83 5.03 o -12 2 3 1144.68 1095.21 11.88 o -10 2 3 3439.25 3425.82 29.65 o -8 2 3 1374.35 1562.33 14.37 o -6 2 3 2855.85 3053.05 25.65 o -4 2 3 70.54 84.46 1.85 o -2 2 3 18847.89 18416.66 421.14 o 0 2 3 408.25 402.81 4.67 o 2 2 3 5206.70 4978.68 36.14 o 4 2 3 2227.81 1968.07 15.11 o 6 2 3 745.42 731.19 7.51 o 8 2 3 261.19 246.17 6.57 o 10 2 3 23.22 25.98 3.07 o 12 2 3 414.87 386.00 8.15 o 14 2 3 456.24 439.93 9.41 o -15 3 3 4.79 -5.25 3.50 o -13 3 3 23.30 18.85 2.94 o -11 3 3 0.06 -0.37 2.11 o -9 3 3 1065.12 1073.60 10.91 o -7 3 3 91.63 89.04 2.61 o -5 3 3 1390.89 1338.73 12.08 o -3 3 3 118.94 128.51 4.05 o -1 3 3 2755.61 3138.64 36.65 o 1 3 3 12.44 18.43 0.97 o 3 3 3 537.01 556.36 5.18 o 5 3 3 42.60 28.48 1.41 o 7 3 3 4.15 2.90 2.11 o 9 3 3 638.49 623.43 9.34 o 11 3 3 517.09 480.00 8.58 o 13 3 3 231.94 246.09 7.16 o -14 4 3 0.06 -1.92 4.43 o -12 4 3 674.73 695.15 13.46 o -10 4 3 671.15 696.50 8.31 o -8 4 3 1623.51 1810.08 16.60 o -6 4 3 152.77 174.81 3.72 o -4 4 3 2367.62 2605.27 25.11 o -2 4 3 10430.72 10223.57 166.42 o 0 4 3 1817.40 1941.20 16.47 o 2 4 3 209.32 155.45 4.02 o 4 4 3 246.00 190.54 2.93 o 6 4 3 2366.85 2278.72 20.39 o 8 4 3 46.69 46.00 2.61 o 10 4 3 2.92 0.36 2.31 o 12 4 3 445.22 451.73 7.58 o 14 4 3 563.50 572.81 9.30 o -13 5 3 68.98 72.11 5.96 o -11 5 3 74.33 82.37 6.70 o -9 5 3 20.85 29.82 2.86 o -7 5 3 50.69 54.01 4.55 o -5 5 3 76.56 84.22 3.05 o -3 5 3 793.42 786.17 17.47 o -1 5 3 2375.86 2494.48 24.87 o 1 5 3 602.64 579.33 7.27 o 3 5 3 1752.24 1763.38 15.66 o 5 5 3 203.51 211.61 4.02 o 7 5 3 631.36 631.71 7.87 o 9 5 3 313.07 316.66 7.45 o 11 5 3 247.26 244.49 6.82 o 13 5 3 27.87 30.78 4.58 o -12 6 3 66.85 60.75 7.79 o -10 6 3 481.62 514.26 8.75 o -8 6 3 6.37 7.78 2.73 o -6 6 3 393.58 359.43 6.51 o -4 6 3 728.75 757.67 9.79 o -2 6 3 2013.20 2036.88 21.19 o 0 6 3 614.02 586.99 10.10 o 2 6 3 424.33 394.11 6.59 o 4 6 3 7.97 13.85 3.71 o 6 6 3 514.95 510.97 10.55 o 8 6 3 0.00 -0.31 2.90 o 10 6 3 139.36 142.31 5.38 o 12 6 3 58.64 62.08 4.80 o -11 7 3 496.36 499.19 11.68 o -9 7 3 96.28 140.94 16.69 o -7 7 3 1765.03 1773.53 20.60 o -5 7 3 1820.24 1907.07 21.54 o -3 7 3 141.72 135.48 5.56 o -1 7 3 15.62 12.84 2.99 o 1 7 3 153.32 150.74 5.75 o 3 7 3 289.68 293.29 9.94 o 5 7 3 320.13 281.96 7.97 o 7 7 3 646.80 668.04 18.92 o 9 7 3 1295.76 1395.09 22.60 o 11 7 3 419.29 402.26 12.93 o -10 8 3 54.21 63.53 5.68 o -8 8 3 0.73 2.63 3.14 o -6 8 3 9.66 10.46 3.18 o -4 8 3 50.59 49.87 4.46 o -2 8 3 9.85 16.08 3.78 o 0 8 3 14.23 4.20 3.11 o 2 8 3 3.88 1.74 3.12 o 4 8 3 32.92 33.75 4.38 o 6 8 3 6.96 12.96 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