#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221319.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_2221319_Fobs loop_ _publ_author_name 'Dong, Hua-Ze' 'Chu, Zhao-Lian' 'Hu, Nai-Liang' _publ_section_title ; Diaquadibromidobis[3-dimethylamino-1-(4-pyridyl-\kN)prop-2-en-1-one]cadmium(II) ; _journal_coeditor_code CV2525 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m358 _journal_volume 65 _journal_year 2009 _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 114.456 _cell_angle_gamma 90.000 _cell_length_a 21.3625 _cell_length_b 8.4360 _cell_length_c 14.6371 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file cv2525Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 401.71 _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 48728.00 30290.94 358.45 o 4 0 0 2328.42 2792.18 227.82 o 6 0 0 31.35 91.53 19.67 o 8 0 0 94308.77 84713.50 4478.14 o 10 0 0 18066.17 19875.19 817.88 o 12 0 0 338.80 437.38 51.50 o 14 0 0 7910.49 8572.31 370.19 o 16 0 0 27140.43 33754.55 787.89 o 18 0 0 5526.70 6906.74 382.11 o 20 0 0 203.52 253.75 120.91 o 22 0 0 5697.26 6853.45 426.27 o 1 1 0 40912.77 32567.75 9348.74 o 3 1 0 24646.10 25464.11 1539.27 o 5 1 0 20276.31 20473.26 732.99 o 7 1 0 88757.04 72856.02 4212.74 o 9 1 0 46915.23 40751.45 2126.66 o 11 1 0 240.57 251.97 19.61 o 13 1 0 1672.68 1758.57 93.13 o 15 1 0 27978.62 31074.44 1144.29 o 17 1 0 10401.03 11557.40 464.83 o 19 1 0 101.56 122.36 71.86 o 21 1 0 585.20 652.84 119.25 o 23 1 0 3102.44 3900.86 395.34 o 0 2 0 10898.28 9953.64 1238.66 o 2 2 0 6477.03 6481.45 405.91 o 4 2 0 6383.78 6965.30 259.80 o 6 2 0 29230.90 31294.35 809.80 o 8 2 0 23982.56 25591.10 485.11 o 10 2 0 9435.61 9770.67 530.32 o 12 2 0 7289.95 7328.48 398.52 o 14 2 0 8216.52 8231.35 474.94 o 16 2 0 5260.86 5890.25 209.48 o 18 2 0 1740.63 1879.56 190.40 o 20 2 0 374.46 440.01 96.70 o 22 2 0 720.06 870.75 132.88 o 1 3 0 132.99 94.12 42.93 o 3 3 0 17653.06 17117.23 556.46 o 5 3 0 44186.05 46139.17 1782.62 o 7 3 0 6.24 68.18 28.37 o 9 3 0 6334.01 6889.84 130.80 o 11 3 0 14067.13 14470.84 845.13 o 13 3 0 10876.76 10742.73 668.21 o 15 3 0 5.62 0.00 28.16 o 17 3 0 1019.85 1122.25 80.26 o 19 3 0 3287.09 3333.37 163.96 o 21 3 0 4439.08 4890.87 597.02 o 0 4 0 134.99 134.34 23.33 o 2 4 0 14028.81 13163.89 709.92 o 4 4 0 59434.67 56112.47 2228.21 o 6 4 0 1895.79 1842.51 107.05 o 8 4 0 1033.46 1022.61 55.37 o 10 4 0 10500.56 11196.39 187.67 o 12 4 0 40351.23 40403.61 2212.51 o 14 4 0 1486.84 1527.91 152.34 o 16 4 0 2003.59 1912.29 164.81 o 18 4 0 1925.06 1976.39 108.42 o 20 4 0 9069.14 9264.10 707.09 o 22 4 0 606.12 719.85 105.68 o 1 5 0 1399.73 1568.38 76.99 o 3 5 0 47355.83 45389.47 2698.35 o 5 5 0 48315.13 51092.68 2343.94 o 7 5 0 231.70 274.45 35.01 o 9 5 0 334.37 309.87 40.01 o 11 5 0 8014.33 7581.25 347.97 o 13 5 0 10591.13 9510.06 564.63 o 15 5 0 251.79 266.34 50.86 o 17 5 0 2537.95 2359.01 213.00 o 19 5 0 6697.62 6713.34 851.21 o 21 5 0 1869.88 1823.37 280.76 o 0 6 0 6574.86 7004.18 367.95 o 2 6 0 13307.08 12747.43 675.64 o 4 6 0 27654.30 27039.18 1979.37 o 6 6 0 7528.27 6754.33 294.22 o 8 6 0 236.46 206.78 41.82 o 10 6 0 6536.83 5846.55 361.38 o 12 6 0 11314.26 11080.22 502.35 o 14 6 0 4053.29 4222.15 315.32 o 16 6 0 1546.90 1500.16 113.73 o 18 6 0 2115.37 2025.97 179.76 o 1 7 0 11431.08 11689.37 453.10 o 3 7 0 1957.05 1976.87 257.66 o 5 7 0 946.41 965.59 102.55 o 7 7 0 12083.72 12038.60 313.44 o 9 7 0 15213.12 14766.90 522.96 o 11 7 0 5362.57 5011.80 219.24 o 13 7 0 1613.59 1786.86 149.20 o 15 7 0 1582.48 1840.77 191.24 o 17 7 0 1636.38 1911.89 166.98 o 0 8 0 14534.83 15970.15 642.76 o 2 8 0 1745.15 1651.38 163.69 o 4 8 0 744.71 643.18 96.53 o 6 8 0 2567.81 2536.47 165.20 o 8 8 0 14041.88 14119.40 477.97 o 10 8 0 1793.66 1923.59 402.79 o 12 8 0 13.75 48.73 59.89 o 14 8 0 2113.18 2336.64 179.99 o 1 9 0 7110.50 8176.95 528.46 o 3 9 0 11.85 183.88 115.51 o 5 9 0 1009.41 949.30 125.54 o 7 9 0 6763.56 6905.92 552.58 o 9 9 0 2584.50 2688.79 369.17 o 11 9 0 12.65 56.74 80.13 o 2 10 0 2667.99 3354.25 369.07 o 4 10 0 185.22 333.40 194.32 o 6 10 0 877.92 1013.97 150.14 o -23 1 1 1650.65 2017.48 183.11 o -21 1 1 291.78 406.35 100.05 o -19 1 1 337.54 495.79 122.40 o -17 1 1 2942.88 3274.02 184.67 o -15 1 1 2178.49 2443.14 107.09 o -13 1 1 797.96 771.69 57.49 o -11 1 1 1263.27 1338.97 75.21 o -9 1 1 51.70 97.62 37.40 o -7 1 1 82391.16 73717.74 5564.84 o -5 1 1 25193.96 22574.70 4553.32 o -3 1 1 12383.01 11685.50 2002.70 o -1 1 1 199.22 244.82 39.31 o 1 1 1 458.84 364.48 15.93 o 3 1 1 2526.39 2345.83 163.42 o 5 1 1 33345.98 34549.72 1874.91 o 7 1 1 184.28 209.84 21.37 o 9 1 1 19069.31 18863.54 742.26 o 11 1 1 8676.09 9986.93 306.16 o 13 1 1 7621.93 8286.49 598.23 o 15 1 1 9.57 17.45 50.77 o 17 1 1 2605.52 2805.92 176.57 o 19 1 1 148.31 228.51 82.28 o 21 1 1 1445.15 1658.25 166.71 o 23 1 1 306.28 416.37 127.16 o -24 2 1 5.85 0.00 54.13 o -22 2 1 4626.92 5472.55 265.16 o -20 2 1 42.25 0.00 50.44 o -18 2 1 8333.71 8801.55 302.15 o -16 2 1 520.22 532.92 59.26 o -14 2 1 16047.73 15230.80 1011.64 o -12 2 1 235.20 217.62 38.48 o -10 2 1 14456.54 14069.33 617.69 o -8 2 1 5204.78 5424.74 334.60 o -6 2 1 33217.71 35039.11 898.89 o -4 2 1 3036.65 3749.78 149.78 o -2 2 1 76453.32 69890.55 5950.78 o 0 2 1 7590.00 7808.83 201.12 o 2 2 1 88297.66 78991.16 7186.90 o 4 2 1 3012.02 3200.26 64.60 o 6 2 1 19891.38 21263.99 1042.64 o 8 2 1 4668.83 4408.94 180.65 o 10 2 1 24749.44 26471.47 1019.33 o 12 2 1 1206.31 1206.50 73.51 o 14 2 1 7039.48 7709.38 566.24 o 16 2 1 71.54 70.91 44.15 o 18 2 1 5519.92 6218.10 733.77 o 20 2 1 440.23 535.28 106.46 o 22 2 1 754.43 846.23 133.32 o -23 3 1 383.54 451.22 107.18 o -21 3 1 357.43 437.06 84.45 o -19 3 1 1094.31 1078.84 104.38 o -17 3 1 605.06 662.00 67.67 o -15 3 1 5807.56 5642.58 337.78 o -13 3 1 3008.43 2634.78 122.03 o -11 3 1 14306.67 14522.01 323.52 o -9 3 1 8713.87 8721.21 147.04 o -7 3 1 20789.47 24231.53 645.78 o -5 3 1 6000.11 7149.35 220.17 o -3 3 1 19424.51 20187.29 696.96 o -1 3 1 5125.64 4384.62 276.45 o 1 3 1 17571.36 17684.30 1459.25 o 3 3 1 4220.83 4318.98 263.48 o 5 3 1 6698.64 6440.78 234.43 o 7 3 1 1294.99 1279.37 56.13 o 9 3 1 9573.26 9324.48 416.61 o 11 3 1 153.53 114.58 34.63 o 13 3 1 6915.83 7351.95 472.66 o 15 3 1 153.88 157.72 42.13 o 17 3 1 5745.88 5531.95 478.02 o 19 3 1 26.16 64.88 51.88 o 21 3 1 1736.57 2032.50 263.72 o -22 4 1 289.15 397.86 86.34 o -20 4 1 2.83 0.00 41.80 o -18 4 1 502.40 540.83 66.77 o -16 4 1 207.77 186.91 45.30 o -14 4 1 233.52 202.02 42.27 o -12 4 1 80.77 110.66 35.35 o -10 4 1 1847.70 1770.92 73.57 o -8 4 1 3481.24 4337.07 164.90 o -6 4 1 60.39 95.15 24.06 o -4 4 1 2691.14 3044.56 98.07 o -2 4 1 1552.09 1640.03 149.44 o 0 4 1 125.22 113.64 17.26 o 2 4 1 7338.27 8296.38 541.66 o 4 4 1 398.23 401.51 30.72 o 6 4 1 5778.98 6182.62 207.44 o 8 4 1 37.09 41.44 23.19 o 10 4 1 795.97 854.18 58.97 o 12 4 1 609.84 513.07 54.12 o 14 4 1 144.66 171.73 42.05 o 16 4 1 10.86 28.90 33.73 o 18 4 1 74.04 107.46 48.97 o 20 4 1 78.09 72.83 54.82 o -21 5 1 428.37 439.74 79.64 o -19 5 1 355.49 457.13 65.41 o -17 5 1 22.90 50.30 34.68 o -15 5 1 651.14 624.59 64.94 o -13 5 1 600.00 576.30 57.82 o -11 5 1 276.32 247.69 40.67 o -9 5 1 39.37 37.99 24.55 o -7 5 1 5145.42 5438.39 280.55 o -5 5 1 4347.38 4820.44 248.01 o -3 5 1 2274.13 2056.89 132.52 o -1 5 1 135.30 97.73 17.73 o 1 5 1 1987.24 1911.69 118.24 o 3 5 1 4406.78 4542.67 221.26 o 5 5 1 3809.35 4511.01 199.55 o 7 5 1 804.04 930.94 54.92 o 9 5 1 3698.65 3579.93 136.93 o 11 5 1 558.34 490.85 52.99 o 13 5 1 227.68 342.13 59.48 o 15 5 1 146.67 190.89 54.69 o 17 5 1 97.60 136.66 47.01 o 19 5 1 11.88 11.02 62.79 o -20 6 1 0.53 101.85 50.97 o -18 6 1 672.93 680.76 87.43 o -16 6 1 752.70 634.61 79.59 o -14 6 1 6669.13 6488.35 254.99 o -12 6 1 134.87 142.41 41.84 o -10 6 1 11980.06 11731.60 336.22 o -8 6 1 224.50 234.57 34.24 o -6 6 1 5618.58 5797.13 426.66 o -4 6 1 386.44 466.79 55.18 o -2 6 1 11048.25 11397.73 899.44 o 0 6 1 2810.50 2614.89 185.95 o 2 6 1 10804.20 9878.71 704.00 o 4 6 1 22.38 57.24 27.80 o 6 6 1 3587.61 3245.25 244.86 o 8 6 1 333.78 335.63 49.88 o 10 6 1 3189.30 3160.59 125.42 o 12 6 1 2105.53 2075.95 112.10 o 14 6 1 4455.16 4625.48 438.72 o 16 6 1 286.89 329.77 63.93 o 18 6 1 2441.71 2425.98 250.50 o -17 7 1 1257.80 1464.68 155.18 o -15 7 1 1420.55 1557.91 146.51 o -13 7 1 697.57 801.35 137.31 o -11 7 1 937.10 1035.35 117.80 o -9 7 1 934.55 1085.90 115.00 o -7 7 1 338.65 363.21 78.37 o -5 7 1 143.15 101.09 53.37 o -3 7 1 7552.10 8152.81 1448.81 o -1 7 1 237.21 240.03 78.43 o 1 7 1 10860.93 11420.92 357.18 o 3 7 1 1720.79 2044.49 229.25 o 5 7 1 14129.84 13588.80 326.01 o 7 7 1 929.71 990.17 108.51 o 9 7 1 2446.09 2638.99 250.12 o 11 7 1 488.33 499.62 64.14 o 13 7 1 2562.70 2524.53 141.16 o 15 7 1 221.19 258.11 57.04 o 17 7 1 888.40 1066.52 103.76 o -14 8 1 475.88 650.72 127.71 o -12 8 1 7.11 15.69 55.42 o -10 8 1 2881.69 2545.48 297.53 o -8 8 1 17.47 39.76 58.29 o -6 8 1 4337.11 4310.82 204.79 o -4 8 1 6.18 0.00 43.36 o -2 8 1 1803.78 1991.98 176.31 o 0 8 1 779.60 872.96 144.20 o 2 8 1 68.79 142.80 77.31 o 4 8 1 3.39 34.59 51.04 o 6 8 1 1533.54 1610.30 288.12 o 8 8 1 10.83 0.00 51.47 o 10 8 1 414.17 445.52 93.09 o 12 8 1 25.19 18.39 52.60 o 14 8 1 187.21 337.54 93.08 o -11 9 1 103.40 101.57 83.17 o -9 9 1 420.44 488.87 136.56 o -7 9 1 305.04 289.42 91.92 o -5 9 1 88.31 82.14 66.91 o -3 9 1 8.77 17.51 87.94 o -1 9 1 41.03 57.90 68.60 o 1 9 1 1.91 99.44 78.58 o 3 9 1 308.46 369.07 112.81 o 5 9 1 64.48 79.68 84.40 o 7 9 1 18.54 80.40 104.70 o 9 9 1 10.05 0.00 64.98 o 11 9 1 407.62 461.11 116.03 o -6 10 1 268.94 322.92 112.36 o -4 10 1 314.93 420.47 111.48 o -2 10 1 1044.78 993.01 245.18 o 0 10 1 245.91 518.30 188.54 o 2 10 1 1098.10 1153.61 142.25 o 4 10 1 37.25 61.16 88.97 o -24 0 2 6011.55 6976.42 446.58 o -22 0 2 590.51 766.84 176.99 o -20 0 2 1793.35 1974.10 224.13 o -18 0 2 11600.16 12429.59 489.98 o -16 0 2 35248.10 36220.32 787.33 o -14 0 2 10.22 13.41 49.93 o -12 0 2 21692.02 17560.83 461.67 o -10 0 2 13923.77 13588.42 363.30 o -8 0 2 70686.03 66717.54 1915.69 o -6 0 2 153465.14 115163.71 18633.21 o -4 0 2 17514.75 17242.59 680.26 o -2 0 2 44920.37 43168.92 1635.52 o 0 0 2 67281.50 57399.12 1941.12 o 2 0 2 1338.00 1678.78 80.95 o 4 0 2 1135.07 1470.94 57.55 o 6 0 2 84470.83 72253.09 6053.64 o 8 0 2 49155.92 41301.68 3002.32 o 10 0 2 669.00 681.96 58.03 o 12 0 2 1883.77 1978.21 98.29 o 14 0 2 25813.30 27851.63 694.92 o 16 0 2 22769.41 27348.98 730.51 o 18 0 2 97.73 130.23 96.88 o 20 0 2 13.28 6.71 100.61 o 22 0 2 3822.85 4914.57 384.91 o -23 1 2 2064.07 2282.52 183.79 o -21 1 2 239.03 222.40 81.28 o -19 1 2 952.93 1191.61 128.86 o -17 1 2 10582.29 11278.42 1053.47 o -15 1 2 6510.99 6632.61 316.45 o -13 1 2 43.91 56.17 26.36 o -11 1 2 11876.72 12176.04 257.57 o -9 1 2 104044.20 93272.88 6982.46 o -7 1 2 48514.14 44282.68 3767.66 o -5 1 2 52962.13 54043.71 2358.66 o -3 1 2 41522.25 42641.34 617.26 o -1 1 2 106534.13 80972.13 5604.41 o 1 1 2 72477.25 65130.81 2682.50 o 3 1 2 2578.71 2961.12 96.26 o 5 1 2 17957.85 18434.37 695.86 o 7 1 2 55723.39 51354.14 2338.87 o 9 1 2 29259.44 29979.83 842.20 o 11 1 2 63.89 127.33 35.75 o 13 1 2 4428.59 4750.10 503.69 o 15 1 2 21535.84 23168.51 2160.03 o 17 1 2 2386.07 2686.83 185.56 o 19 1 2 37.22 67.11 70.93 o 21 1 2 1466.16 1544.79 165.11 o -24 2 2 1693.38 2031.55 176.84 o -22 2 2 1149.92 1349.88 187.70 o -20 2 2 1495.36 1571.80 143.42 o -18 2 2 2655.80 2659.08 147.08 o -16 2 2 12904.18 12995.63 718.55 o -14 2 2 10635.29 10475.82 384.41 o -12 2 2 21933.61 22941.24 302.92 o -10 2 2 7417.69 6932.48 216.76 o -8 2 2 15309.16 13893.66 757.92 o -6 2 2 724.11 688.12 34.53 o -4 2 2 36755.43 37178.54 1314.93 o -2 2 2 22973.42 25537.15 361.06 o 0 2 2 58133.67 50135.26 2391.14 o 2 2 2 19973.05 19621.34 872.55 o 4 2 2 5324.07 4869.79 209.59 o 6 2 2 29413.88 30619.47 1088.72 o 8 2 2 25676.15 28022.29 447.84 o 10 2 2 13374.27 14408.42 576.23 o 12 2 2 2541.12 2602.91 136.15 o 14 2 2 4693.43 5233.78 416.60 o 16 2 2 500.16 515.72 93.85 o 18 2 2 2833.57 2887.62 339.82 o 20 2 2 1421.24 1425.12 153.25 o 22 2 2 1411.44 1622.16 255.52 o -23 3 2 827.56 977.96 150.54 o -21 3 2 6421.82 6529.13 344.42 o -19 3 2 5037.55 4989.82 298.52 o -17 3 2 902.70 801.56 71.38 o -15 3 2 5499.88 5480.39 235.67 o -13 3 2 22183.60 19952.32 525.64 o -11 3 2 15751.77 16114.45 1017.96 o -9 3 2 1360.48 1577.06 42.64 o -7 3 2 11352.97 12286.34 283.57 o -5 3 2 48413.05 52293.94 460.10 o -3 3 2 15030.42 15734.66 618.12 o -1 3 2 2512.80 2524.80 290.36 o 1 3 2 27946.63 28094.37 1661.61 o 3 3 2 80967.55 69169.42 6036.75 o 5 3 2 33068.36 32059.63 1284.39 o 7 3 2 594.17 697.53 45.71 o 9 3 2 1948.35 1771.36 75.97 o 11 3 2 18587.28 20294.81 668.99 o 13 3 2 5911.22 6007.19 414.09 o 15 3 2 763.63 838.64 89.44 o 17 3 2 3438.90 3705.73 471.38 o 19 3 2 2594.81 2926.01 477.60 o 21 3 2 954.14 1019.00 137.89 o -22 4 2 1086.60 1152.92 120.69 o -20 4 2 7823.96 7181.91 377.96 o -18 4 2 1163.65 1079.47 87.53 o -16 4 2 256.19 227.50 45.86 o -14 4 2 12376.28 12089.44 591.70 o -12 4 2 32450.31 31374.64 1441.81 o -10 4 2 123.25 102.58 29.59 o -8 4 2 589.12 846.48 40.56 o -6 4 2 45213.72 49490.01 975.68 o -4 4 2 78150.33 76730.45 2493.16 o -2 4 2 1242.61 1116.66 124.29 o 0 4 2 6296.29 7485.14 565.40 o 2 4 2 53947.25 53574.48 4919.58 o 4 4 2 45033.04 43247.64 2047.14 o 6 4 2 6455.69 6504.22 305.40 o 8 4 2 363.14 430.28 43.16 o 10 4 2 18702.82 19373.60 496.49 o 12 4 2 14321.99 15773.45 703.13 o 14 4 2 997.44 1120.16 78.99 o 16 4 2 38.71 9.90 32.00 o 18 4 2 5446.44 5249.67 629.99 o 20 4 2 3615.21 3917.48 524.45 o -21 5 2 7004.07 6869.75 326.56 o -19 5 2 3517.75 3131.13 241.48 o -17 5 2 1237.87 1186.49 85.37 o -15 5 2 104.61 103.32 36.72 o -13 5 2 21205.26 21230.51 462.12 o -11 5 2 14939.36 15251.56 364.16 o -9 5 2 51.70 66.92 25.01 o -7 5 2 3765.25 3779.32 136.29 o -5 5 2 47660.43 48669.69 1834.39 o -3 5 2 27177.41 27240.83 2068.40 o -1 5 2 150.87 231.45 20.48 o 1 5 2 9240.29 8836.15 1079.92 o 3 5 2 36997.91 33747.17 1615.43 o 5 5 2 4981.41 4522.48 193.68 o 7 5 2 1588.57 1389.43 76.59 o 9 5 2 8165.72 8270.87 546.81 o 11 5 2 27019.22 28938.86 1575.60 o 13 5 2 5432.46 5667.35 276.10 o 15 5 2 315.26 388.21 66.01 o 17 5 2 1964.16 2055.60 286.69 o 19 5 2 6715.01 4816.20 340.94 o -20 6 2 3321.56 3228.21 302.89 o -18 6 2 1673.81 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