#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223533.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_2223533_Fobs loop_ _publ_author_name 'Shi, Jian-You' 'Yang, Jin-Cheng' 'Yang, Jin-Liang' _publ_section_title ; 5-(4-Bromoanilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione ; _journal_coeditor_code RK2160 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2458 _journal_volume 65 _journal_year 2009 _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 105.240 _cell_angle_gamma 90.000 _cell_length_a 13.8366 _cell_length_b 13.0194 _cell_length_c 7.4900 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file rk2160Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R90621J1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.68 _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 2 0 0 190.63 203.82 34.66 o 3 0 0 2734.72 2390.59 97.32 o 4 0 0 976.87 806.66 50.42 o 5 0 0 157.30 173.39 61.38 o 6 0 0 7.77 5.57 21.87 o 7 0 0 7358.56 7550.17 973.92 o 8 0 0 3326.30 3759.81 251.59 o 9 0 0 2089.56 2089.58 247.38 o 10 0 0 3996.34 5082.32 667.87 o 11 0 0 2511.30 3372.23 355.78 o 12 0 0 1802.12 2427.20 606.61 o 13 0 0 389.21 493.68 270.84 o 14 0 0 161.61 171.20 179.52 o 15 0 0 0.56 -9.09 109.17 o 1 1 0 12.43 5.51 3.13 o 2 1 0 3281.07 2757.45 102.58 o 3 1 0 5143.02 4149.76 152.59 o 4 1 0 4636.27 3751.10 150.86 o 5 1 0 8864.79 7433.30 316.30 o 6 1 0 3594.66 3476.96 124.33 o 7 1 0 7370.73 7792.58 215.06 o 8 1 0 626.24 536.37 71.02 o 9 1 0 129.15 110.22 73.96 o 10 1 0 253.37 225.58 132.83 o 11 1 0 15.37 5.16 62.13 o 12 1 0 479.13 668.21 345.00 o 13 1 0 840.47 1051.55 382.97 o 14 1 0 289.25 390.33 277.76 o 15 1 0 767.70 972.98 492.92 o 1 2 0 14.46 13.45 6.66 o 2 2 0 41.33 25.13 9.11 o 3 2 0 420.46 396.53 14.63 o 4 2 0 673.67 593.79 24.07 o 5 2 0 4.36 8.52 9.57 o 6 2 0 554.91 657.60 52.38 o 7 2 0 3967.86 4572.32 320.22 o 8 2 0 7.79 3.48 9.71 o 9 2 0 60.22 56.92 47.84 o 10 2 0 278.66 313.78 174.24 o 11 2 0 731.88 946.32 292.18 o 12 2 0 2.57 1.02 39.01 o 13 2 0 17.48 6.12 33.55 o 14 2 0 94.81 50.13 59.49 o 15 2 0 6.42 5.31 27.72 o 1 3 0 1648.32 1478.38 37.61 o 2 3 0 35.81 33.54 10.84 o 3 3 0 7.09 4.71 4.94 o 4 3 0 4458.18 3910.26 142.26 o 5 3 0 2676.24 2361.58 101.85 o 6 3 0 1538.64 1387.41 57.85 o 7 3 0 38.99 16.93 16.20 o 8 3 0 1.96 3.10 15.05 o 9 3 0 276.93 251.43 76.15 o 10 3 0 499.67 466.15 210.13 o 11 3 0 2009.77 2567.98 252.63 o 12 3 0 152.53 123.96 71.91 o 13 3 0 101.11 28.05 37.86 o 14 3 0 211.77 100.59 60.77 o 15 3 0 123.91 88.25 95.52 o 0 4 0 8448.73 8618.06 161.40 o 2 4 0 2502.97 2280.67 47.32 o 3 4 0 1973.76 1855.69 58.14 o 4 4 0 575.72 615.48 37.52 o 5 4 0 144.39 138.27 38.51 o 6 4 0 10.41 4.76 10.18 o 7 4 0 2602.44 2340.24 89.39 o 8 4 0 1349.41 1072.47 199.61 o 9 4 0 3444.82 3383.40 353.88 o 10 4 0 1408.24 1253.57 141.89 o 11 4 0 1585.33 1987.08 242.10 o 12 4 0 418.74 514.30 223.39 o 13 4 0 952.80 1280.78 284.77 o 14 4 0 20.29 18.15 39.04 o 15 4 0 45.97 23.81 55.15 o 1 5 0 1852.18 1951.30 34.88 o 2 5 0 3562.63 3959.61 68.03 o 3 5 0 1763.88 1588.64 50.12 o 4 5 0 10882.23 10466.36 252.47 o 5 5 0 6826.71 6254.14 312.59 o 6 5 0 3083.50 2574.38 271.28 o 7 5 0 3092.53 2614.33 360.46 o 8 5 0 3153.78 2641.19 353.77 o 9 5 0 55.39 25.83 19.76 o 10 5 0 78.76 42.92 26.56 o 11 5 0 321.58 285.21 124.56 o 12 5 0 400.74 355.84 155.71 o 13 5 0 554.16 668.25 398.13 o 14 5 0 481.66 564.33 338.62 o 15 5 0 1031.59 1758.95 246.07 o 0 6 0 2338.22 2496.34 129.46 o 1 6 0 1487.25 1574.38 62.02 o 2 6 0 11728.02 12975.33 335.24 o 3 6 0 709.91 648.11 45.83 o 4 6 0 4.20 5.84 8.10 o 5 6 0 27.56 16.03 8.27 o 6 6 0 38.21 12.17 11.07 o 7 6 0 380.64 277.81 81.81 o 8 6 0 2373.06 1937.30 349.62 o 9 6 0 2082.04 1561.23 289.53 o 10 6 0 989.86 609.43 201.94 o 11 6 0 438.69 494.04 267.22 o 12 6 0 269.21 224.61 127.82 o 13 6 0 687.91 753.83 339.40 o 14 6 0 1.05 -5.56 63.31 o 1 7 0 97.69 102.05 34.60 o 2 7 0 2917.66 3284.76 66.67 o 3 7 0 2.71 0.63 6.99 o 4 7 0 51.21 41.48 17.76 o 5 7 0 8.18 9.26 10.08 o 6 7 0 433.29 270.91 104.24 o 7 7 0 269.39 180.48 69.39 o 8 7 0 72.34 38.58 17.79 o 9 7 0 1.48 3.42 7.57 o 10 7 0 22.48 10.13 42.22 o 11 7 0 2.88 12.56 39.94 o 12 7 0 11.51 -5.08 43.96 o 13 7 0 14.42 8.06 45.04 o 14 7 0 11.98 9.75 33.12 o 0 8 0 1319.92 1602.44 112.51 o 1 8 0 1388.43 1710.64 53.80 o 2 8 0 476.50 420.76 34.94 o 3 8 0 3.79 4.89 10.50 o 4 8 0 58.76 64.64 28.97 o 5 8 0 5.12 3.98 5.85 o 6 8 0 114.15 62.41 27.80 o 7 8 0 353.03 400.36 183.24 o 8 8 0 999.46 1251.91 177.84 o 9 8 0 496.90 404.12 240.60 o 10 8 0 1365.23 1579.24 278.81 o 11 8 0 312.35 218.83 157.45 o 12 8 0 82.90 33.05 49.46 o 13 8 0 39.76 21.23 37.95 o 1 9 0 91.52 62.45 22.36 o 2 9 0 2008.56 2451.72 127.39 o 3 9 0 3052.71 3615.26 178.56 o 4 9 0 916.54 1015.79 88.85 o 5 9 0 2700.89 2822.86 248.98 o 6 9 0 1692.83 1760.00 151.37 o 7 9 0 787.77 361.64 208.27 o 8 9 0 973.03 956.31 228.56 o 9 9 0 16.54 18.28 29.31 o 10 9 0 74.73 54.02 52.35 o 11 9 0 9.12 7.99 38.39 o 12 9 0 289.83 212.25 167.00 o 0 10 0 1434.48 1860.75 383.55 o 1 10 0 2826.52 3327.82 474.92 o 2 10 0 1070.60 1145.18 126.19 o 3 10 0 3046.31 3830.58 160.27 o 4 10 0 73.04 75.47 37.74 o 5 10 0 13.41 -2.66 13.49 o 6 10 0 145.89 117.70 55.45 o 7 10 0 603.88 594.87 225.85 o 8 10 0 1027.08 1049.21 204.03 o 9 10 0 1539.23 1721.41 297.44 o 10 10 0 653.68 777.02 272.51 o 11 10 0 479.70 540.54 302.15 o 12 10 0 363.35 272.42 211.79 o 1 11 0 118.42 65.88 51.62 o 2 11 0 4362.30 5606.14 173.27 o 3 11 0 189.79 173.33 94.29 o 4 11 0 17.24 9.40 20.07 o 5 11 0 1875.18 2152.77 424.28 o 6 11 0 363.86 442.66 151.12 o 7 11 0 309.68 250.76 146.13 o 8 11 0 388.01 307.31 193.11 o 9 11 0 19.13 15.02 22.60 o 10 11 0 11.19 3.84 28.27 o 11 11 0 3.72 10.84 30.33 o 0 12 0 135.57 131.35 123.32 o 1 12 0 6.75 5.29 22.99 o 2 12 0 124.86 94.86 57.17 o 3 12 0 2.76 1.77 21.62 o 4 12 0 23.18 7.68 13.22 o 5 12 0 256.88 180.01 89.87 o 6 12 0 1.66 3.05 25.44 o 7 12 0 0.57 7.34 17.86 o 8 12 0 24.70 20.83 37.41 o 9 12 0 2.14 -1.14 31.67 o 10 12 0 109.73 61.74 81.33 o 1 13 0 24.14 15.47 26.46 o 2 13 0 2.24 11.46 19.37 o 3 13 0 1020.04 1080.42 256.71 o 4 13 0 279.12 197.32 117.31 o 5 13 0 25.96 29.59 56.23 o 6 13 0 86.56 70.44 98.72 o 7 13 0 221.59 155.79 134.28 o 8 13 0 6.30 -5.62 38.87 o 2 14 0 668.09 648.43 289.02 o 3 14 0 459.39 402.80 307.34 o 4 14 0 126.53 69.84 86.48 o 5 14 0 5.25 5.81 33.73 o 6 14 0 328.78 169.82 263.90 o 3 15 0 226.74 85.00 230.82 o -16 1 1 38.17 43.83 58.18 o -15 1 1 37.93 27.21 48.87 o -14 1 1 581.55 513.72 260.08 o -13 1 1 129.32 163.66 116.50 o -12 1 1 237.44 314.60 174.09 o -11 1 1 1650.55 1947.92 308.81 o -10 1 1 3327.76 3858.30 367.01 o -9 1 1 220.18 254.88 151.98 o -8 1 1 542.40 577.85 197.22 o -7 1 1 610.26 580.94 152.25 o -6 1 1 3007.61 2910.29 92.45 o -5 1 1 11.94 5.48 6.81 o -4 1 1 1932.97 1711.10 68.48 o -3 1 1 4697.24 4453.85 122.91 o -2 1 1 10423.44 11085.19 326.80 o -1 1 1 1173.09 1177.17 29.26 o 0 1 1 1223.89 1050.99 76.68 o 2 1 1 158.94 129.18 22.03 o 3 1 1 4537.65 3683.69 197.81 o 4 1 1 361.74 321.48 16.24 o 5 1 1 27.32 15.97 10.88 o 6 1 1 2406.34 2191.71 147.18 o 7 1 1 4660.35 4798.40 405.96 o 8 1 1 762.96 629.71 73.18 o 9 1 1 707.67 756.06 293.57 o 10 1 1 1934.81 2318.84 354.21 o 11 1 1 26.09 39.46 51.68 o 12 1 1 1.87 11.00 36.09 o 13 1 1 247.47 217.61 146.09 o 14 1 1 6.31 9.88 45.24 o 15 1 1 58.55 58.64 68.65 o -16 2 1 725.52 1054.27 461.35 o -15 2 1 1206.94 2193.40 259.45 o -14 2 1 849.13 1290.78 514.27 o -13 2 1 244.23 274.21 142.85 o -12 2 1 15.87 11.69 27.19 o -11 2 1 544.62 565.72 217.73 o -10 2 1 77.26 62.99 49.01 o -9 2 1 2550.89 2766.72 162.59 o -8 2 1 3057.15 3216.20 124.06 o -7 2 1 3331.82 2917.14 102.19 o -6 2 1 14813.96 15601.81 155.98 o -5 2 1 10997.71 10382.58 289.46 o -4 2 1 992.84 979.60 25.10 o -3 2 1 2120.95 2124.75 47.48 o -2 2 1 1532.33 1393.52 66.02 o -1 2 1 6179.30 5754.99 166.86 o 2 2 1 12406.99 7471.07 370.09 o 3 2 1 8964.72 7198.44 341.96 o 4 2 1 2658.56 2364.52 100.86 o 5 2 1 6554.27 5670.26 306.46 o 6 2 1 2841.94 2848.89 239.34 o 7 2 1 712.85 559.91 77.00 o 8 2 1 559.61 434.49 79.97 o 9 2 1 277.71 326.86 182.95 o 10 2 1 464.20 569.97 260.35 o 11 2 1 860.24 1107.32 380.24 o 12 2 1 2103.16 2801.18 382.15 o 13 2 1 736.91 1043.53 533.87 o 14 2 1 750.82 1044.32 555.70 o 15 2 1 570.11 754.81 362.59 o -15 3 1 231.91 104.99 85.86 o -14 3 1 376.81 334.87 207.97 o -13 3 1 1902.38 2863.78 237.66 o -12 3 1 1143.01 1346.72 170.47 o -11 3 1 617.82 420.45 161.56 o -10 3 1 6476.18 7204.22 525.29 o -9 3 1 1664.16 2050.24 157.09 o -8 3 1 1493.25 1695.66 90.58 o -7 3 1 19.52 12.95 20.24 o -6 3 1 431.47 399.08 41.47 o -5 3 1 2105.27 1910.13 90.91 o -4 3 1 913.36 867.92 22.16 o -3 3 1 18859.35 21710.47 460.54 o -2 3 1 6302.60 5853.68 114.87 o -1 3 1 9420.01 7256.44 204.23 o 0 3 1 11154.96 13081.33 483.77 o 1 3 1 1977.63 2062.76 63.30 o 2 3 1 5193.56 5096.32 189.59 o 3 3 1 919.72 846.80 27.39 o 4 3 1 1879.44 1646.43 66.57 o 5 3 1 2098.14 1665.10 294.96 o 6 3 1 313.91 163.06 60.69 o 7 3 1 5781.04 5628.29 553.76 o 8 3 1 4328.40 4700.93 335.90 o 9 3 1 2168.68 2585.13 305.15 o 10 3 1 2917.01 3748.76 264.44 o 11 3 1 13.22 8.66 23.40 o 12 3 1 808.68 1064.04 409.29 o 13 3 1 2.56 -4.45 63.10 o 14 3 1 6.66 -5.64 65.24 o -15 4 1 255.36 212.19 177.45 o -14 4 1 84.74 44.14 48.87 o -13 4 1 19.99 2.72 23.96 o -12 4 1 320.43 243.85 118.04 o -11 4 1 117.62 70.86 42.74 o -10 4 1 25.04 16.23 19.16 o -9 4 1 922.10 1025.33 106.08 o -8 4 1 1650.25 1759.08 107.84 o -7 4 1 2093.92 2178.65 93.03 o -6 4 1 2162.28 2439.63 69.32 o -5 4 1 1556.56 1419.08 49.11 o -4 4 1 240.35 282.53 20.85 o -3 4 1 7221.47 6992.45 170.89 o -2 4 1 23.15 13.14 6.92 o -1 4 1 3777.06 3458.95 132.88 o 0 4 1 47.48 70.37 15.85 o 1 4 1 82.21 54.14 15.43 o 2 4 1 5504.11 3303.23 121.88 o 3 4 1 2351.67 2336.20 47.28 o 4 4 1 271.83 239.67 49.79 o 5 4 1 5171.64 5424.07 173.39 o 6 4 1 1130.95 803.79 149.76 o 7 4 1 17.86 5.41 9.84 o 8 4 1 26.04 11.66 12.02 o 9 4 1 0.95 -2.54 18.86 o 10 4 1 632.71 418.69 135.88 o 11 4 1 268.82 229.21 141.78 o 12 4 1 30.05 18.65 18.95 o 13 4 1 198.52 189.89 116.47 o 14 4 1 410.02 365.42 253.42 o -15 5 1 31.09 -7.28 64.77 o -14 5 1 53.15 37.08 55.14 o -13 5 1 14.15 19.04 28.15 o -12 5 1 360.55 259.61 142.07 o -11 5 1 1590.58 1959.44 228.36 o -10 5 1 24.31 15.79 29.32 o -9 5 1 7.81 6.30 26.26 o -8 5 1 63.01 51.68 30.64 o -7 5 1 93.54 48.11 33.42 o -6 5 1 622.08 774.91 38.74 o -5 5 1 142.30 120.62 37.28 o -4 5 1 201.50 230.47 21.27 o -3 5 1 523.89 517.82 24.75 o -2 5 1 683.69 672.59 20.38 o -1 5 1 55.06 54.63 18.16 o 0 5 1 444.44 486.79 25.65 o 1 5 1 542.97 552.85 19.73 o 2 5 1 9.76 6.00 6.73 o 3 5 1 444.99 457.64 40.30 o 4 5 1 2613.77 2894.22 89.14 o 5 5 1 2158.05 2579.04 99.67 o 6 5 1 216.47 215.13 108.87 o 7 5 1 179.70 165.98 73.58 o 8 5 1 4.46 3.29 5.05 o 9 5 1 74.31 38.86 18.41 o 10 5 1 15.95 13.69 20.16 o 11 5 1 196.71 173.66 92.53 o 12 5 1 242.76 143.13 103.71 o 13 5 1 7.60 6.95 34.69 o 14 5 1 2.37 -11.27 63.54 o -15 6 1 424.54 430.48 287.56 o -14 6 1 423.73 467.44 289.82 o -13 6 1 148.27 136.98 91.40 o -12 6 1 44.06 22.16 19.94 o -11 6 1 42.78 21.37 26.98 o -10 6 1 1432.87 1362.79 153.53 o -9 6 1 180.95 87.75 45.36 o -8 6 1 1126.22 961.99 104.49 o -7 6 1 3176.17 3381.42 169.29 o -6 6 1 2151.21 2133.69 92.72 o -5 6 1 880.11 898.78 37.86 o -4 6 1 3002.23 3296.98 99.82 o -3 6 1 491.35 439.67 28.94 o -2 6 1 754.07 813.35 23.98 o -1 6 1 482.92 482.45 18.44 o 0 6 1 71.98 60.61 22.16 o 1 6 1 2744.50 3133.51 59.83 o 2 6 1 7749.44 7700.02 309.44 o 3 6 1 420.56 249.76 65.43 o 4 6 1 1920.20 2141.96 110.39 o 5 6 1 1063.68 1137.58 76.98 o 6 6 1 1267.56 1549.96 113.51 o 7 6 1 498.04 605.89 123.55 o 8 6 1 2.72 15.11 21.95 o 9 6 1 186.28 187.59 83.75 o 10 6 1 41.76 5.14 38.72 o 11 6 1 658.11 673.87 296.39 o 12 6 1 615.76 493.06 281.87 o 13 6 1 444.49 493.63 328.88 o 14 6 1 363.91 326.63 247.42 o -14 7 1 167.46 133.06 102.89 o -13 7 1 870.40 906.39 330.80 o -12 7 1 1176.52 1413.25 331.37 o -11 7 1 1673.64 1502.97 266.44 o -10 7 1 1484.06 1357.09 158.74 o -9 7 1 952.52 890.20 84.44 o -8 7 1 556.85 493.44 124.78 o -7 7 1 757.96 709.34 61.63 o -6 7 1 615.66 588.90 43.05 o -5 7 1 261.17 250.97 31.40 o -4 7 1 5323.14 5321.44 189.30 o -3 7 1 4221.73 4550.65 93.48 o -2 7 1 969.60 1016.32 84.25 o -1 7 1 9835.24 11949.75 508.71 o 0 7 1 6866.23 7972.52 383.29 o 1 7 1 2055.06 2293.58 58.28 o 2 7 1 26.53 9.86 9.54 o 3 7 1 1812.50 1667.84 177.73 o 4 7 1 791.73 807.00 96.00 o 5 7 1 739.68 883.62 83.43 o 6 7 1 1413.27 1480.42 166.12 o 7 7 1 1827.78 1931.19 260.86 o 8 7 1 2466.45 2640.12 396.66 o 9 7 1 2176.81 2893.60 298.56 o 10 7 1 514.65 604.91 250.51 o 11 7 1 1229.38 1637.73 306.28 o 12 7 1 2.88 3.61 32.38 o 13 7 1 37.22 20.27 58.62 o -13 8 1 187.12 112.10 81.25 o -12 8 1 31.42 23.07 44.17 o -11 8 1 161.59 91.08 78.10 o -10 8 1 106.87 75.63 42.31 o -9 8 1 36.93 14.34 27.26 o -8 8 1 6554.59 7146.36 168.39 o -7 8 1 2197.90 1952.49 195.20 o -6 8 1 1437.31 1474.40 87.89 o -5 8 1 2376.65 2571.84 137.65 o -4 8 1 1367.14 1330.11 59.10 o -3 8 1 671.53 712.53 39.97 o -2 8 1 564.67 592.07 42.84 o -1 8 1 1121.32 1252.97 56.61 o 0 8 1 992.42 1093.76 47.11 o 1 8 1 309.54 345.40 31.64 o 2 8 1 4735.11 5395.51 171.05 o 3 8 1 2394.81 2433.79 259.74 o 4 8 1 3548.72 2886.02 623.47 o 5 8 1 2234.34 2372.11 216.82 o 6 8 1 945.73 930.77 142.28 o 7 8 1 789.42 925.10 138.83 o 8 8 1 156.23 97.37 63.23 o 9 8 1 1896.93 1896.36 338.79 o 10 8 1 12.43 6.73 42.40 o 11 8 1 43.81 35.24 45.63 o 12 8 1 584.71 667.01 460.36 o 13 8 1 500.85 479.26 270.15 o -13 9 1 427.59 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