#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217731.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_2217731_Fobs loop_ _publ_author_name 'Deng, Zhao-Peng' 'Gao, Shan' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; Diaquabis(4-formylbenzoato-\kO)zinc(II) ; _journal_coeditor_code BT2669 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m447 _journal_volume 64 _journal_year 2008 _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 110.039 _cell_angle_gamma 90.000 _cell_length_a 27.5367 _cell_length_b 5.0039 _cell_length_c 12.0930 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file bt2669Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 311.81 _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 4 0 0 8498.13 9012.48 210.62 o 6 0 0 9981.05 9816.94 160.96 o 8 0 0 1062.81 1023.66 32.36 o 10 0 0 750.31 707.82 16.00 o 12 0 0 214.40 216.55 16.02 o 14 0 0 1399.66 1286.13 31.40 o 16 0 0 2281.64 2366.33 32.67 o 18 0 0 2620.67 2867.97 32.80 o 20 0 0 2559.53 2631.03 34.71 o 22 0 0 1533.28 1604.37 41.78 o 24 0 0 232.73 288.52 36.07 o 26 0 0 147.14 119.58 18.66 o 28 0 0 4310.63 4562.05 60.01 o 30 0 0 998.09 1019.69 120.15 o 32 0 0 210.85 183.38 63.41 o 1 1 0 2840.54 2740.04 15.63 o 3 1 0 1080.68 1038.09 11.15 o 5 1 0 43511.76 48675.67 386.57 o 7 1 0 17615.96 18705.50 331.90 o 9 1 0 4108.97 3712.30 33.65 o 11 1 0 7040.33 7021.41 57.09 o 13 1 0 2531.52 2451.89 31.95 o 15 1 0 2040.61 2056.16 30.99 o 17 1 0 2173.01 2243.83 57.52 o 19 1 0 149.96 150.84 20.59 o 21 1 0 607.88 641.10 33.51 o 23 1 0 4650.68 4942.80 67.90 o 25 1 0 854.94 915.54 28.60 o 27 1 0 403.94 472.06 22.43 o 29 1 0 307.37 324.70 66.71 o 31 1 0 17.64 16.61 17.29 o 33 1 0 219.11 69.93 70.89 o 0 2 0 7599.82 8272.57 75.22 o 2 2 0 34.32 24.56 4.62 o 4 2 0 1115.55 1300.41 17.29 o 6 2 0 5159.43 5311.29 46.30 o 8 2 0 3371.91 3360.74 26.56 o 10 2 0 6135.28 6348.50 42.72 o 12 2 0 8389.63 8565.68 71.03 o 14 2 0 2150.81 2100.15 54.15 o 16 2 0 3181.75 3166.89 44.58 o 18 2 0 2400.11 2397.72 43.06 o 20 2 0 222.22 226.45 22.06 o 22 2 0 897.58 884.11 28.97 o 24 2 0 161.72 125.29 44.87 o 26 2 0 317.32 328.83 61.47 o 28 2 0 24.12 9.55 23.34 o 30 2 0 97.53 41.35 22.57 o 1 3 0 1805.56 1819.49 19.01 o 3 3 0 168.85 176.98 11.59 o 5 3 0 780.62 840.01 19.80 o 7 3 0 120.51 139.67 14.92 o 9 3 0 218.51 237.30 17.01 o 11 3 0 96.66 94.89 9.07 o 13 3 0 735.95 708.23 12.68 o 15 3 0 585.93 544.79 21.70 o 17 3 0 1026.40 953.66 37.05 o 19 3 0 425.43 317.24 27.73 o 21 3 0 192.60 147.75 22.67 o 23 3 0 179.25 135.87 16.65 o 25 3 0 19.63 14.14 20.43 o 27 3 0 6.75 21.84 27.83 o 29 3 0 47.30 44.52 31.96 o 0 4 0 777.25 806.47 51.85 o 2 4 0 82.01 83.70 21.53 o 4 4 0 515.84 474.72 26.07 o 6 4 0 13.42 3.02 18.22 o 8 4 0 40.40 39.00 15.89 o 10 4 0 24.78 17.33 18.53 o 12 4 0 196.92 204.49 16.43 o 14 4 0 1595.15 1559.97 29.03 o 16 4 0 855.40 767.37 55.10 o 18 4 0 319.48 305.93 43.74 o 20 4 0 93.36 130.98 41.25 o 22 4 0 45.89 71.69 49.75 o 24 4 0 127.92 126.27 46.93 o 26 4 0 14.70 27.81 34.98 o 1 5 0 368.11 417.18 46.41 o 3 5 0 268.62 258.68 34.99 o 5 5 0 279.63 313.86 28.16 o 7 5 0 719.50 722.64 28.87 o 9 5 0 631.26 685.03 29.82 o 11 5 0 322.20 358.36 63.16 o 13 5 0 626.03 629.26 25.07 o 15 5 0 584.53 630.58 49.58 o 17 5 0 305.66 364.00 48.89 o 19 5 0 228.13 47.97 66.93 o 21 5 0 442.35 304.31 220.09 o 0 6 0 346.89 374.22 65.69 o 2 6 0 828.54 875.33 65.98 o 4 6 0 741.20 817.16 41.22 o 6 6 0 589.46 641.31 42.03 o 8 6 0 1032.42 1080.65 40.34 o 10 6 0 713.58 677.96 28.40 o 12 6 0 442.61 386.17 109.71 o -33 1 1 126.15 47.86 51.90 o -31 1 1 80.42 45.65 24.26 o -29 1 1 11.40 -0.69 14.36 o -27 1 1 238.35 1.28 24.32 o -25 1 1 9.38 11.87 19.96 o -23 1 1 681.72 682.32 28.25 o -21 1 1 1575.78 1580.35 41.17 o -19 1 1 550.36 535.42 24.43 o -17 1 1 5295.71 5436.54 87.17 o -15 1 1 2049.91 2011.51 27.28 o -13 1 1 661.23 588.03 16.34 o -11 1 1 2483.39 2314.03 31.12 o -9 1 1 633.77 543.08 11.30 o -7 1 1 12360.18 12844.80 273.11 o -5 1 1 15391.58 16453.32 154.02 o -3 1 1 3154.95 3192.56 37.44 o -1 1 1 1199.43 1300.96 18.91 o 1 1 1 11141.40 11737.14 78.92 o 3 1 1 4646.60 4971.12 67.10 o 5 1 1 53817.61 61656.47 425.07 o 7 1 1 1201.93 1313.40 12.34 o 9 1 1 5607.88 6367.87 38.80 o 11 1 1 1329.78 1399.01 20.86 o 13 1 1 3702.38 3841.07 31.48 o 15 1 1 2462.44 2336.23 28.82 o 17 1 1 4590.06 4565.20 43.05 o 19 1 1 570.93 603.88 21.93 o 21 1 1 1015.46 1089.95 27.71 o 23 1 1 1322.31 1423.80 33.71 o 25 1 1 31.53 42.37 15.74 o 27 1 1 1.04 -5.25 14.69 o 29 1 1 162.14 184.23 46.24 o 31 1 1 485.95 470.11 26.70 o -32 2 1 40.90 29.98 20.75 o -30 2 1 307.59 333.58 64.85 o -28 2 1 594.25 580.25 55.63 o -26 2 1 517.60 575.00 35.26 o -24 2 1 566.51 591.47 30.31 o -22 2 1 3477.09 3439.52 52.72 o -20 2 1 1244.32 1258.89 30.56 o -18 2 1 707.13 714.91 30.62 o -16 2 1 2014.38 1975.02 32.02 o -14 2 1 5055.06 4839.32 48.75 o -12 2 1 7111.59 7318.89 53.82 o -10 2 1 13288.77 13802.48 88.42 o -8 2 1 6671.69 6474.41 48.05 o -6 2 1 5869.32 5909.52 45.31 o -4 2 1 1399.71 1396.44 16.92 o -2 2 1 610.46 541.33 11.27 o 0 2 1 600.49 499.34 10.25 o 2 2 1 549.48 455.93 8.11 o 4 2 1 34.17 17.62 7.32 o 6 2 1 22720.80 24706.62 154.53 o 8 2 1 17940.15 19131.65 143.15 o 10 2 1 205.15 171.10 5.46 o 12 2 1 1156.20 1110.07 13.22 o 14 2 1 777.09 815.32 18.99 o 16 2 1 1013.61 1036.73 23.46 o 18 2 1 2908.74 2955.42 42.10 o 20 2 1 804.67 807.52 24.67 o 22 2 1 1048.26 1065.57 32.88 o 24 2 1 984.97 1010.77 47.15 o 26 2 1 562.80 587.06 29.00 o 28 2 1 92.54 87.58 21.99 o 30 2 1 67.22 38.45 27.06 o -29 3 1 223.64 316.46 92.70 o -27 3 1 660.16 627.22 84.73 o -25 3 1 341.02 323.63 31.71 o -23 3 1 975.92 964.96 57.59 o -21 3 1 1094.84 1061.96 64.02 o -19 3 1 1807.42 1726.64 71.51 o -17 3 1 2579.23 2386.42 83.19 o -15 3 1 4564.79 4417.67 36.43 o -13 3 1 1079.01 1033.52 14.61 o -11 3 1 865.75 817.31 8.92 o -9 3 1 966.89 869.86 11.82 o -7 3 1 1767.95 1802.59 25.93 o -5 3 1 6796.99 6711.75 95.05 o -3 3 1 1830.05 1792.66 19.89 o -1 3 1 2655.91 2743.96 41.76 o 1 3 1 16660.15 16973.39 146.76 o 3 3 1 6317.48 6368.59 57.01 o 5 3 1 7899.91 7826.06 60.67 o 7 3 1 6400.77 6363.14 65.88 o 9 3 1 7817.00 7843.60 73.30 o 11 3 1 4252.68 4285.99 49.46 o 13 3 1 4873.09 4957.32 51.27 o 15 3 1 1525.46 1589.82 43.27 o 17 3 1 600.29 640.92 42.96 o 19 3 1 158.46 170.97 48.88 o 21 3 1 99.96 118.14 33.31 o 23 3 1 497.47 611.42 51.84 o 25 3 1 250.83 245.17 90.86 o 27 3 1 23.69 9.62 31.10 o -26 4 1 56.19 92.88 46.57 o -24 4 1 157.62 131.82 55.75 o -22 4 1 754.38 824.62 57.68 o -20 4 1 790.50 860.92 82.63 o -18 4 1 1760.04 1799.70 76.48 o -16 4 1 672.10 652.58 16.20 o -14 4 1 559.81 569.29 18.84 o -12 4 1 1223.04 1271.80 25.00 o -10 4 1 1088.25 1105.81 25.22 o -8 4 1 784.08 777.42 23.88 o -6 4 1 1709.21 1698.87 45.25 o -4 4 1 4723.73 4570.42 43.60 o -2 4 1 4100.95 4030.58 48.39 o 0 4 1 8891.40 8733.18 72.40 o 2 4 1 5695.68 5854.41 99.09 o 4 4 1 2462.02 2622.01 40.76 o 6 4 1 2009.55 2001.54 34.50 o 8 4 1 1653.75 1734.35 33.45 o 10 4 1 1795.14 1800.30 34.82 o 12 4 1 1092.26 1180.83 42.62 o 14 4 1 801.11 813.52 26.51 o 16 4 1 1269.60 1161.42 62.20 o 18 4 1 844.00 867.85 82.97 o 20 4 1 326.92 339.46 40.84 o 22 4 1 79.97 93.39 36.34 o 24 4 1 322.01 436.52 60.18 o -21 5 1 24.25 20.31 43.16 o -19 5 1 3.77 -4.61 31.71 o -17 5 1 247.50 326.00 46.93 o -15 5 1 210.31 -1.25 24.39 o -13 5 1 442.54 446.20 20.80 o -11 5 1 1154.06 1170.35 28.36 o -9 5 1 2388.39 2349.30 37.84 o -7 5 1 1625.56 1561.44 35.89 o -5 5 1 1185.39 1210.40 32.70 o -3 5 1 495.98 482.14 21.25 o -1 5 1 390.99 429.09 38.92 o 1 5 1 365.84 391.37 38.06 o 3 5 1 477.69 483.86 39.11 o 5 5 1 1781.74 1765.73 68.42 o 7 5 1 683.54 676.96 29.81 o 9 5 1 66.90 68.47 23.80 o 11 5 1 487.13 493.65 21.98 o 13 5 1 231.49 185.04 67.64 o 15 5 1 72.13 27.88 55.28 o 17 5 1 69.94 74.33 42.73 o 19 5 1 631.73 762.22 53.15 o -12 6 1 164.04 107.84 26.73 o -10 6 1 157.38 120.72 28.38 o -8 6 1 6.62 4.84 16.54 o -6 6 1 51.48 30.07 25.41 o -4 6 1 398.73 439.91 36.85 o -2 6 1 167.87 172.97 37.26 o 0 6 1 37.31 35.05 28.42 o 2 6 1 17.43 30.02 28.48 o 4 6 1 9.16 5.79 24.62 o 6 6 1 32.37 25.79 34.10 o 8 6 1 13.49 9.60 19.73 o 10 6 1 86.42 57.81 26.48 o -34 0 2 440.39 435.07 122.53 o -32 0 2 904.74 881.13 81.28 o -30 0 2 26.36 35.43 18.20 o -28 0 2 151.40 179.07 15.95 o -26 0 2 571.05 588.06 31.93 o -24 0 2 1363.37 1410.24 32.43 o -22 0 2 2208.58 2180.63 46.69 o -20 0 2 3763.09 3736.08 57.13 o -18 0 2 4387.05 4177.90 43.44 o -16 0 2 5367.13 5643.85 54.94 o -14 0 2 13088.51 13938.94 182.62 o -12 0 2 1266.79 1336.03 43.11 o -10 0 2 245.26 256.68 12.25 o -8 0 2 11066.04 10475.09 99.99 o -6 0 2 6769.34 6666.16 71.90 o -4 0 2 97224.45 98118.46 952.70 o -2 0 2 4946.90 5023.17 51.03 o 0 0 2 1606.05 1536.48 23.92 o 2 0 2 16978.91 17428.46 134.33 o 4 0 2 11303.59 11247.55 77.76 o 6 0 2 3962.79 3622.74 31.48 o 8 0 2 4048.04 3808.61 34.26 o 10 0 2 11082.52 11138.72 95.31 o 12 0 2 8379.54 8624.48 81.78 o 14 0 2 23804.66 25399.91 224.68 o 16 0 2 4004.03 3971.08 43.03 o 18 0 2 1607.22 1600.99 25.21 o 20 0 2 782.93 871.73 21.59 o 22 0 2 61.40 48.33 14.35 o 24 0 2 2478.88 2661.35 44.56 o 26 0 2 352.59 377.10 17.63 o 28 0 2 24.64 2.53 58.96 o 30 0 2 260.10 266.36 63.63 o -33 1 2 135.28 109.16 38.91 o -31 1 2 402.26 420.77 23.70 o -29 1 2 695.34 729.60 31.79 o -27 1 2 2771.88 2894.98 62.16 o -25 1 2 529.64 560.31 28.14 o -23 1 2 194.43 227.81 25.40 o -21 1 2 2747.77 2820.96 51.19 o -19 1 2 2284.77 2225.09 39.20 o -17 1 2 310.03 271.93 8.44 o -15 1 2 2776.79 2730.98 27.35 o -13 1 2 8771.72 8460.42 79.56 o -11 1 2 7292.54 7410.90 70.37 o -9 1 2 12609.37 13535.71 200.92 o -7 1 2 4380.06 4313.76 40.80 o -5 1 2 1906.39 1791.97 21.20 o -3 1 2 3024.67 2914.04 31.05 o -1 1 2 758.06 657.37 17.34 o 1 1 2 42107.45 44653.52 290.34 o 3 1 2 15616.92 15985.93 100.75 o 5 1 2 403.03 322.19 9.70 o 7 1 2 15952.16 16691.90 107.49 o 9 1 2 17111.15 18231.64 95.92 o 11 1 2 1160.31 1042.69 19.13 o 13 1 2 1211.05 1117.65 22.75 o 15 1 2 1614.72 1630.75 22.11 o 17 1 2 1029.97 1026.03 12.70 o 19 1 2 2768.90 2835.45 29.43 o 21 1 2 970.35 972.64 30.70 o 23 1 2 405.49 456.99 26.02 o 25 1 2 445.75 500.12 23.23 o 27 1 2 23.46 22.97 15.97 o 29 1 2 424.79 430.49 76.93 o 31 1 2 329.85 96.25 106.90 o -32 2 2 147.92 89.54 38.76 o -30 2 2 105.11 57.56 24.35 o -28 2 2 158.39 85.13 38.65 o -26 2 2 789.71 759.57 48.84 o -24 2 2 241.97 235.24 25.72 o -22 2 2 2031.42 2104.09 42.98 o -20 2 2 1054.83 1074.19 29.25 o -18 2 2 7.42 10.93 15.02 o -16 2 2 2098.32 2066.85 42.82 o -14 2 2 1548.51 1511.44 15.71 o -12 2 2 4593.67 4377.68 48.13 o -10 2 2 3284.83 3169.85 33.79 o -8 2 2 882.85 811.80 16.88 o -6 2 2 3861.93 3758.95 44.94 o -4 2 2 2742.70 2784.96 40.00 o -2 2 2 4444.25 4332.82 41.83 o 0 2 2 786.97 751.31 17.71 o 2 2 2 6011.74 6116.47 46.18 o 4 2 2 913.61 938.36 10.09 o 6 2 2 3842.05 3901.51 33.22 o 8 2 2 6197.06 6347.48 46.43 o 10 2 2 100.82 110.77 8.03 o 12 2 2 318.51 323.89 8.23 o 14 2 2 5.31 5.19 3.68 o 16 2 2 162.94 168.44 17.38 o 18 2 2 493.90 546.45 20.20 o 20 2 2 202.98 215.91 18.71 o 22 2 2 574.51 575.02 25.25 o 24 2 2 565.56 582.74 28.09 o 26 2 2 536.85 568.03 27.40 o 28 2 2 152.12 71.92 43.41 o 30 2 2 130.22 72.23 35.85 o -29 3 2 19.77 18.49 18.84 o -27 3 2 118.74 105.69 28.15 o -25 3 2 5.13 10.08 22.11 o -23 3 2 45.09 39.66 15.78 o -21 3 2 204.72 168.94 17.41 o -19 3 2 90.56 74.17 13.67 o -17 3 2 2341.29 2301.08 32.00 o -15 3 2 1207.64 1192.80 20.12 o -13 3 2 1289.58 1307.33 24.54 o -11 3 2 149.30 157.53 13.61 o -9 3 2 487.07 515.23 11.46 o -7 3 2 143.53 137.22 9.29 o -5 3 2 2496.94 2451.84 25.32 o -3 3 2 967.06 963.48 16.40 o -1 3 2 1173.11 1170.38 17.98 o 1 3 2 177.62 191.62 11.08 o 3 3 2 21.52 22.76 9.42 o 5 3 2 221.13 218.81 12.72 o 7 3 2 778.54 768.46 23.15 o 9 3 2 1162.17 1183.54 19.09 o 11 3 2 532.41 569.01 17.35 o 13 3 2 1959.75 1870.84 31.63 o 15 3 2 2.08 11.00 7.04 o 17 3 2 159.14 166.23 25.76 o 19 3 2 152.18 129.93 26.82 o 21 3 2 0.81 7.33 23.70 o 23 3 2 50.54 28.25 36.63 o 25 3 2 28.61 27.20 29.32 o 27 3 2 65.43 50.31 32.80 o -26 4 2 42.11 32.47 93.62 o -24 4 2 112.15 134.26 45.89 o -22 4 2 389.84 391.51 50.16 o -20 4 2 417.86 414.64 48.09 o -18 4 2 378.40 331.85 12.08 o -16 4 2 13.77 6.34 9.65 o -14 4 2 50.12 63.60 12.95 o -12 4 2 3.59 1.49 10.24 o -10 4 2 383.91 339.38 10.41 o -8 4 2 116.51 138.54 9.72 o -6 4 2 368.79 391.81 14.68 o -4 4 2 1012.03 1031.66 20.22 o -2 4 2 1241.29 1201.41 20.26 o 0 4 2 110.48 115.25 11.58 o 2 4 2 493.70 475.65 19.45 o 4 4 2 186.79 176.00 19.27 o 6 4 2 1.34 13.11 12.14 o 8 4 2 36.68 45.00 14.50 o 10 4 2 310.51 295.66 21.66 o 12 4 2 16.44 13.04 13.45 o 14 4 2 0.66 6.83 14.56 o 16 4 2 40.06 25.29 9.51 o 18 4 2 61.70 64.80 35.44 o 20 4 2 3.20 14.07 28.58 o 22 4 2 5.25 12.62 30.60 o 24 4 2 150.49 111.54 54.11 o -21 5 2 177.53 87.76 101.93 o -19 5 2 495.43 510.33 53.56 o -17 5 2 716.95 711.81 53.00 o -15 5 2 795.93 790.81 23.62 o -13 5 2 686.63 720.78 24.16 o -11 5 2 769.68 754.60 24.95 o -9 5 2 758.26 750.73 27.64 o -7 5 2 1072.42 1095.96 29.89 o -5 5 2 799.24 791.46 24.22 o -3 5 2 153.92 162.09 12.41 o -1 5 2 690.00 707.99 27.18 o 1 5 2 728.65 779.47 27.10 o 3 5 2 699.15 706.11 29.98 o 5 5 2 46.75 59.86 19.79 o 7 5 2 7.52 11.25 16.06 o 9 5 2 114.54 110.22 19.60 o 11 5 2 210.35 186.01 36.91 o 13 5 2 236.23 47.85 60.66 o 15 5 2 422.23 428.43 47.18 o 17 5 2 498.69 531.37 48.38 o 19 5 2 329.06 212.79 98.98 o -12 6 2 1388.11 1314.84 34.35 o -10 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