#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201941.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_2201941_Fobs loop_ _publ_author_name 'Li, Xiao-Fang' 'Feng, Ya-Qing' 'You, Xu-Dong' 'Xu, Mian' _publ_section_title ; 3-Benzyl-7,7-dimethyl-9-phenyl-1-thia-3-aza-7-azoniaspiro[4.4]nonane-2,4-dione iodide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o677 _journal_page_last o678 _journal_volume 59 _journal_year 2003 _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 90.685 _cell_angle_gamma 90.000 _cell_length_a 20.7913 _cell_length_b 7.6056 _cell_length_c 13.4843 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file cv6184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030324F in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.05 _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 24928.01 5.03 6.29 o 2 0 0 5972.85 5736.54 139.03 o 3 0 0 1176.29 1134.38 40.54 o 4 0 0 5582.52 5660.00 142.38 o 5 0 0 2317.74 2192.39 78.35 o 6 0 0 44417.78 52340.95 856.69 o 7 0 0 54721.71 64299.68 1047.56 o 8 0 0 17900.24 17990.72 317.62 o 9 0 0 451.50 409.25 69.81 o 10 0 0 2165.71 2087.99 70.83 o 11 0 0 16523.04 16517.91 342.63 o 12 0 0 8696.66 8676.10 139.61 o 13 0 0 3429.02 3362.32 75.99 o 14 0 0 1726.14 1724.96 55.61 o 15 0 0 1948.27 2007.99 61.19 o 16 0 0 98.84 89.24 35.52 o 17 0 0 1481.37 1433.54 57.19 o 18 0 0 1770.98 1754.32 83.83 o 19 0 0 2708.43 2832.48 104.72 o 20 0 0 749.21 772.76 64.54 o 21 0 0 51.47 53.71 71.85 o 22 0 0 73.80 57.34 71.86 o 23 0 0 6.09 -64.59 74.02 o 24 0 0 246.41 179.33 84.22 o 25 0 0 614.94 649.49 108.25 o 1 1 0 6582.38 6862.28 114.10 o 2 1 0 5947.74 6394.31 157.02 o 3 1 0 10847.35 11444.15 158.53 o 4 1 0 6291.84 6623.50 84.82 o 5 1 0 24930.50 27451.01 493.99 o 6 1 0 2259.96 2312.33 48.53 o 7 1 0 2568.31 2543.48 46.47 o 8 1 0 16901.69 17404.27 206.96 o 9 1 0 5563.31 4990.61 103.70 o 10 1 0 15615.03 16117.14 262.55 o 11 1 0 13982.69 14700.18 185.24 o 12 1 0 1351.69 1333.32 41.52 o 13 1 0 11.83 37.02 26.28 o 14 1 0 1592.54 1598.60 40.06 o 15 1 0 1570.95 1579.02 49.57 o 16 1 0 5617.24 5637.70 90.77 o 17 1 0 8674.22 9050.80 127.48 o 18 1 0 2494.53 2666.84 62.02 o 19 1 0 48.61 97.99 33.45 o 20 1 0 514.08 532.35 51.37 o 21 1 0 1042.98 1235.93 64.82 o 22 1 0 731.48 805.74 57.42 o 23 1 0 682.50 667.91 73.72 o 24 1 0 417.51 495.28 167.40 o 25 1 0 252.63 223.62 86.40 o 0 2 0 61026.68 78678.27 2455.02 o 1 2 0 33622.79 40681.01 454.69 o 2 2 0 2303.37 2203.75 38.10 o 3 2 0 62.60 125.90 37.92 o 4 2 0 565.91 620.55 40.51 o 5 2 0 9749.81 10238.47 152.19 o 6 2 0 15605.48 16251.55 193.84 o 7 2 0 18614.54 19024.58 225.52 o 8 2 0 9075.11 8455.06 114.62 o 9 2 0 1311.26 1268.61 37.51 o 10 2 0 274.72 300.00 26.93 o 11 2 0 3153.24 3026.31 60.71 o 12 2 0 4821.20 4738.34 81.98 o 13 2 0 6735.12 6621.18 104.95 o 14 2 0 3347.31 3187.88 82.04 o 15 2 0 931.54 887.72 51.84 o 16 2 0 7.09 4.25 36.48 o 17 2 0 1175.36 1146.62 57.48 o 18 2 0 1001.96 1022.90 60.23 o 19 2 0 1634.88 1657.35 65.29 o 20 2 0 1177.97 1299.37 54.18 o 21 2 0 195.42 199.47 35.70 o 22 2 0 30.07 30.33 41.33 o 23 2 0 2.86 -39.80 39.80 o 24 2 0 213.45 272.90 56.42 o 25 2 0 439.05 495.31 100.95 o 1 3 0 5385.93 5202.48 72.13 o 2 3 0 11053.36 11494.13 136.41 o 3 3 0 17951.98 18822.99 211.39 o 4 3 0 10686.96 10844.34 205.01 o 5 3 0 2521.76 2375.40 42.94 o 6 3 0 1681.00 1619.92 42.44 o 7 3 0 1498.03 1422.40 44.02 o 8 3 0 5149.37 4852.78 79.88 o 9 3 0 16202.24 16054.46 213.06 o 10 3 0 9131.48 9019.72 128.40 o 11 3 0 1332.49 1332.93 52.48 o 12 3 0 723.73 717.46 38.02 o 13 3 0 1.79 4.75 28.66 o 14 3 0 630.56 559.85 37.84 o 15 3 0 2570.98 2513.52 65.26 o 16 3 0 3414.85 3331.98 92.71 o 17 3 0 1686.71 1646.20 111.75 o 18 3 0 1526.77 1482.37 64.90 o 19 3 0 44.25 42.16 81.44 o 20 3 0 294.27 281.22 63.72 o 21 3 0 349.45 301.66 43.26 o 22 3 0 614.89 543.73 70.15 o 23 3 0 272.12 367.61 45.24 o 24 3 0 266.52 381.59 182.96 o 0 4 0 1062.39 1066.57 56.10 o 1 4 0 16903.54 17666.70 205.13 o 2 4 0 7381.22 7661.26 102.97 o 3 4 0 193.04 208.68 23.51 o 4 4 0 1479.32 1483.34 38.19 o 5 4 0 4124.44 4032.07 65.68 o 6 4 0 5627.04 5652.40 82.67 o 7 4 0 5968.14 5824.16 84.90 o 8 4 0 3945.01 3818.53 80.33 o 9 4 0 439.11 422.21 35.52 o 10 4 0 134.35 135.29 32.05 o 11 4 0 494.71 509.34 37.76 o 12 4 0 2441.10 2358.92 62.37 o 13 4 0 4195.14 4143.26 84.87 o 14 4 0 2065.33 2004.02 73.92 o 15 4 0 86.06 146.86 40.69 o 16 4 0 6.83 -36.25 37.03 o 17 4 0 399.99 379.68 45.41 o 18 4 0 458.50 459.67 47.83 o 19 4 0 306.33 329.40 45.05 o 20 4 0 598.57 627.00 57.37 o 21 4 0 475.96 444.95 99.57 o 22 4 0 17.07 103.05 67.49 o 23 4 0 45.04 19.89 51.17 o 1 5 0 69.23 28.13 24.85 o 2 5 0 418.41 398.66 29.89 o 3 5 0 2455.85 2486.68 54.55 o 4 5 0 6057.01 5938.49 94.43 o 5 5 0 2923.52 2775.64 57.59 o 6 5 0 2.23 15.48 30.68 o 7 5 0 884.43 925.40 50.26 o 8 5 0 747.42 666.53 42.56 o 9 5 0 1680.77 1639.05 57.96 o 10 5 0 1472.52 1467.75 56.63 o 11 5 0 1233.68 1192.62 52.79 o 12 5 0 1378.59 1282.20 72.81 o 13 5 0 259.99 250.02 47.33 o 14 5 0 429.07 441.50 52.87 o 15 5 0 1496.71 1376.16 85.90 o 16 5 0 1162.36 1103.16 70.10 o 17 5 0 597.83 671.82 60.35 o 18 5 0 356.35 394.47 54.98 o 19 5 0 157.98 81.03 66.62 o 20 5 0 14.44 12.94 42.36 o 21 5 0 206.08 248.18 50.18 o 22 5 0 227.37 274.79 64.61 o 0 6 0 2264.82 2178.53 77.89 o 1 6 0 2092.25 2155.14 54.96 o 2 6 0 2728.35 2668.91 60.93 o 3 6 0 277.00 327.93 32.18 o 4 6 0 1032.60 987.60 41.59 o 5 6 0 2903.81 2792.51 75.52 o 6 6 0 4363.32 4122.58 93.80 o 7 6 0 1090.69 1112.21 51.50 o 8 6 0 2.44 16.79 30.64 o 9 6 0 33.66 33.36 39.17 o 10 6 0 103.29 79.48 41.64 o 11 6 0 104.48 149.93 44.51 o 12 6 0 1536.45 1629.61 80.29 o 13 6 0 1638.61 1548.33 124.88 o 14 6 0 225.43 256.91 47.96 o 15 6 0 82.42 115.11 64.96 o 16 6 0 96.92 186.09 46.40 o 17 6 0 3.30 61.62 82.01 o 18 6 0 96.98 120.46 54.80 o 19 6 0 58.55 46.74 59.15 o 20 6 0 57.57 93.38 81.29 o 1 7 0 71.57 88.19 36.46 o 2 7 0 74.24 96.22 38.45 o 3 7 0 83.83 132.17 31.92 o 4 7 0 760.31 780.13 45.44 o 5 7 0 775.83 711.85 43.82 o 6 7 0 12.47 8.74 36.56 o 7 7 0 113.27 140.97 42.10 o 8 7 0 222.31 267.96 46.41 o 9 7 0 39.99 67.19 43.55 o 10 7 0 215.41 244.51 47.24 o 11 7 0 690.54 706.18 104.28 o 12 7 0 422.88 452.05 54.17 o 13 7 0 13.90 -29.97 82.01 o 14 7 0 99.35 95.00 45.92 o 15 7 0 184.65 210.21 82.40 o 16 7 0 161.49 184.80 66.78 o 17 7 0 163.69 216.46 79.85 o 0 8 0 379.54 367.58 68.27 o 1 8 0 247.05 328.33 49.25 o 2 8 0 163.02 247.45 44.98 o 3 8 0 70.06 119.17 73.36 o 4 8 0 29.04 104.76 46.76 o 5 8 0 399.37 400.88 66.45 o 6 8 0 454.72 509.81 51.10 o 7 8 0 146.33 149.79 62.07 o 8 8 0 3.75 6.91 48.62 o 9 8 0 12.21 70.60 89.99 o 10 8 0 39.23 80.50 44.80 o 11 8 0 0.52 93.32 47.53 o 12 8 0 169.22 284.88 53.04 o 13 8 0 318.87 366.93 56.88 o 1 9 0 4.69 101.42 51.89 o 2 9 0 4.83 177.80 59.51 o 3 9 0 123.01 202.46 91.82 o 4 9 0 180.11 329.30 116.15 o 5 9 0 70.09 129.58 169.11 o 6 9 0 0.93 85.03 136.07 o 7 9 0 73.95 217.06 97.26 o 8 9 0 110.09 118.72 136.10 o -24 1 1 9.92 25.40 76.93 o -23 1 1 10.31 10.26 80.56 o -22 1 1 67.29 172.12 50.63 o -21 1 1 35.11 -6.86 38.83 o -20 1 1 5.02 4.00 33.84 o -19 1 1 58.31 25.71 27.76 o -18 1 1 0.20 0.96 28.63 o -17 1 1 3.44 -26.28 30.10 o -16 1 1 8.27 -27.78 29.74 o -15 1 1 12.63 -17.11 30.14 o -14 1 1 243.45 234.36 37.83 o -13 1 1 253.33 297.22 35.85 o -12 1 1 2.27 39.06 30.12 o -11 1 1 704.34 721.48 61.16 o -10 1 1 3759.83 3895.23 80.82 o -9 1 1 469.50 527.23 33.45 o -8 1 1 3183.56 3242.04 67.16 o -7 1 1 824.47 870.36 34.80 o -6 1 1 2142.64 2289.84 72.67 o -5 1 1 1115.16 1185.63 71.66 o -4 1 1 11742.35 12786.50 179.18 o -3 1 1 1165.17 1118.22 36.13 o -2 1 1 3830.07 4027.00 74.77 o -1 1 1 6190.64 6440.63 157.72 o 0 1 1 6090.04 6443.04 108.16 o 1 1 1 1967.18 1839.95 43.16 o 2 1 1 2072.57 1933.12 31.08 o 3 1 1 31.56 35.28 29.04 o 4 1 1 3814.59 3893.64 64.83 o 5 1 1 2184.98 2224.41 47.20 o 6 1 1 90.22 72.89 34.17 o 7 1 1 2522.93 2557.86 70.05 o 8 1 1 5.29 -9.93 23.53 o 9 1 1 309.07 310.18 23.90 o 10 1 1 845.21 855.21 25.53 o 11 1 1 174.84 142.00 21.32 o 12 1 1 417.63 417.62 23.36 o 13 1 1 4.50 -20.01 20.01 o 14 1 1 7.14 -9.53 27.58 o 15 1 1 589.63 610.53 35.15 o 16 1 1 0.70 -10.87 28.31 o 17 1 1 51.69 76.08 30.73 o 18 1 1 132.57 134.18 34.88 o 19 1 1 237.87 244.15 44.28 o 20 1 1 0.09 -6.57 39.75 o 21 1 1 4.48 -3.36 40.68 o 22 1 1 61.80 51.20 56.28 o 23 1 1 7.43 -16.96 58.06 o 24 1 1 7.28 -55.15 55.15 o 25 1 1 10.88 -55.15 55.15 o -25 2 1 0.84 22.66 88.90 o -24 2 1 10.60 72.14 49.34 o -23 2 1 16.49 9.17 49.69 o -22 2 1 0.36 44.97 49.46 o -21 2 1 147.67 102.50 52.70 o -20 2 1 139.37 154.40 56.41 o -19 2 1 130.79 126.77 37.10 o -18 2 1 87.09 42.63 35.89 o -17 2 1 96.40 79.53 38.15 o -16 2 1 60.40 -21.38 36.53 o -15 2 1 48.65 51.04 30.24 o -14 2 1 212.63 232.65 31.53 o -13 2 1 25.65 19.85 27.49 o -12 2 1 453.92 449.99 32.37 o -11 2 1 56.12 11.95 38.06 o -10 2 1 548.58 589.95 41.02 o -9 2 1 1878.16 1773.42 51.90 o -8 2 1 3073.55 3150.11 53.29 o -7 2 1 52.14 77.71 22.84 o -6 2 1 134.69 158.05 19.77 o -5 2 1 107.01 133.70 19.48 o -4 2 1 1008.48 983.38 30.17 o -3 2 1 2258.35 2216.10 73.39 o -2 2 1 13913.28 14491.38 217.16 o -1 2 1 423.29 408.33 32.08 o 0 2 1 2514.49 2282.78 39.74 o 1 2 1 30315.24 35921.20 380.67 o 2 2 1 15248.93 17033.15 256.79 o 3 2 1 822.90 861.49 27.76 o 4 2 1 739.01 767.83 32.51 o 5 2 1 1.27 16.86 20.48 o 6 2 1 2219.70 2274.42 43.84 o 7 2 1 2623.29 2625.63 48.59 o 8 2 1 121.15 121.37 25.99 o 9 2 1 473.31 458.15 29.91 o 10 2 1 2279.78 2338.20 50.31 o 11 2 1 20.39 13.99 22.32 o 12 2 1 178.17 174.28 31.97 o 13 2 1 26.37 -5.38 30.06 o 14 2 1 7.74 48.54 35.33 o 15 2 1 377.48 348.54 42.73 o 16 2 1 0.31 23.40 37.60 o 17 2 1 1383.02 1353.82 61.16 o 18 2 1 121.80 108.82 38.30 o 19 2 1 70.28 46.99 32.51 o 20 2 1 15.99 24.35 32.55 o 21 2 1 13.57 -3.00 45.69 o 22 2 1 13.57 12.96 40.93 o 23 2 1 0.18 7.71 57.37 o 24 2 1 49.74 60.53 114.31 o 25 2 1 30.22 39.92 84.91 o -24 3 1 8.38 139.04 69.31 o -23 3 1 1.86 9.15 43.82 o -22 3 1 136.36 140.91 44.73 o -21 3 1 231.58 196.94 44.90 o -20 3 1 1.25 -4.67 41.15 o -19 3 1 48.36 19.25 60.81 o -18 3 1 118.10 95.18 37.78 o -17 3 1 375.38 342.99 35.28 o -16 3 1 36.82 -6.26 31.24 o -15 3 1 76.52 63.91 32.91 o -14 3 1 54.47 45.69 31.47 o -13 3 1 41.54 43.33 30.08 o -12 3 1 0.77 25.36 28.99 o -11 3 1 589.14 574.80 39.24 o -10 3 1 3563.78 3631.55 71.06 o -9 3 1 940.32 942.32 29.67 o -8 3 1 896.17 869.71 28.33 o -7 3 1 9.16 9.64 20.27 o -6 3 1 1.85 -14.46 19.95 o -5 3 1 15.21 7.55 19.54 o -4 3 1 1685.85 1601.07 36.24 o -3 3 1 1425.88 1419.01 53.53 o -2 3 1 7987.59 8328.34 117.35 o -1 3 1 1017.44 1020.40 29.88 o 0 3 1 6216.80 6620.75 86.87 o 1 3 1 154.23 141.02 20.00 o 2 3 1 269.68 230.40 20.92 o 3 3 1 960.61 1021.04 29.52 o 4 3 1 2290.83 2236.30 40.64 o 5 3 1 929.95 917.01 28.18 o 6 3 1 106.23 140.25 32.28 o 7 3 1 1320.24 1241.47 37.44 o 8 3 1 1072.88 919.92 40.38 o 9 3 1 1683.11 1609.48 68.26 o 10 3 1 42.80 43.72 27.29 o 11 3 1 1.39 -8.08 25.14 o 12 3 1 297.45 320.37 31.26 o 13 3 1 45.91 52.67 29.12 o 14 3 1 460.42 468.44 45.93 o 15 3 1 1431.56 1504.25 65.29 o 16 3 1 107.07 138.14 41.19 o 17 3 1 9.97 5.46 37.64 o 18 3 1 0.86 -3.65 46.36 o 19 3 1 206.08 180.74 40.85 o 20 3 1 1.40 -24.01 36.82 o 21 3 1 0.27 3.99 42.08 o 22 3 1 113.08 35.09 70.26 o 23 3 1 127.16 251.91 54.90 o 24 3 1 3.71 40.04 75.11 o -23 4 1 23.65 21.28 44.80 o -22 4 1 1.77 -42.33 42.33 o -21 4 1 10.07 -28.45 41.82 o -20 4 1 196.74 168.15 44.63 o -19 4 1 480.72 503.13 54.66 o -18 4 1 13.67 -25.85 56.04 o -17 4 1 130.27 88.73 40.35 o -16 4 1 76.06 76.08 39.48 o -15 4 1 31.38 9.62 30.63 o -14 4 1 272.81 292.27 36.88 o -13 4 1 1370.22 1280.27 51.27 o -12 4 1 1635.56 1602.22 56.80 o -11 4 1 68.43 12.78 32.79 o -10 4 1 160.57 81.97 33.61 o -9 4 1 626.46 648.40 41.22 o -8 4 1 1018.35 934.54 60.09 o -7 4 1 692.57 646.26 30.56 o -6 4 1 4.08 7.34 22.05 o -5 4 1 1277.89 1253.25 36.76 o -4 4 1 4043.62 4093.30 67.13 o -3 4 1 1076.19 1050.32 34.83 o -2 4 1 3989.23 4102.98 67.22 o -1 4 1 4391.26 4275.45 90.47 o 0 4 1 492.43 463.47 28.14 o 1 4 1 100.17 93.92 22.99 o 2 4 1 149.54 162.30 22.77 o 3 4 1 65.09 34.56 21.38 o 4 4 1 35.92 24.70 20.88 o 5 4 1 644.14 614.37 27.75 o 6 4 1 2799.16 2707.30 50.43 o 7 4 1 1715.75 1610.15 49.93 o 8 4 1 200.31 182.94 29.65 o 9 4 1 569.86 521.16 39.91 o 10 4 1 947.35 917.13 40.69 o 11 4 1 106.03 137.74 53.12 o 12 4 1 29.18 54.07 40.83 o 13 4 1 211.59 161.60 43.72 o 14 4 1 729.05 746.28 53.26 o 15 4 1 179.79 160.52 40.91 o 16 4 1 87.13 88.61 38.26 o 17 4 1 518.92 471.83 47.45 o 18 4 1 511.45 429.20 46.96 o 19 4 1 5.27 4.83 54.51 o 20 4 1 32.87 -21.86 70.04 o 21 4 1 39.70 27.63 43.03 o 22 4 1 2.55 25.29 44.12 o 23 4 1 10.22 -2.63 66.77 o -22 5 1 36.19 41.13 46.79 o -21 5 1 113.85 130.47 72.22 o -20 5 1 9.59 58.82 44.85 o -19 5 1 7.88 66.45 72.93 o -18 5 1 436.42 517.23 57.74 o -17 5 1 547.11 493.02 55.18 o -16 5 1 7.94 -22.15 45.72 o -15 5 1 15.91 60.21 42.85 o -14 5 1 97.25 90.73 60.61 o -13 5 1 86.78 85.76 43.31 o -12 5 1 200.14 221.26 37.16 o -11 5 1 1203.76 1109.86 52.97 o -10 5 1 722.46 762.19 47.55 o -9 5 1 687.22 680.94 44.58 o -8 5 1 2.04 12.84 32.33 o -7 5 1 372.40 389.39 37.87 o -6 5 1 21.26 25.93 26.07 o -5 5 1 97.25 67.81 27.16 o -4 5 1 284.97 286.19 30.72 o -3 5 1 3639.89 3496.57 66.51 o -2 5 1 2347.10 2276.83 52.65 o -1 5 1 378.81 409.27 30.76 o 0 5 1 2011.55 1960.97 48.69 o 1 5 1 429.42 393.82 30.04 o 2 5 1 196.60 164.78 27.44 o 3 5 1 588.23 593.48 32.56 o 4 5 1 1624.53 1685.79 44.91 o 5 5 1 615.38 570.84 31.90 o 6 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