#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217221.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_2217221_Fobs loop_ _publ_author_name 'Ma, De-Yun' 'Deng, Guo-Hua' 'Song, Wen-Dong' _publ_section_title ; Diaquabis(4-methylbenzoato-\kO)zinc(II) ; _journal_coeditor_code NG2397 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m32 _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 106.806 _cell_angle_gamma 90.000 _cell_length_a 26.8432 _cell_length_b 5.0600 _cell_length_c 12.0609 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ng2397Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.58 _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 4137.00 4245.32 88.31 o 6 0 0 13959.34 13389.50 264.27 o 8 0 0 686.74 680.87 25.61 o 10 0 0 594.97 514.06 19.97 o 12 0 0 265.28 225.74 15.70 o 14 0 0 1391.70 1238.59 33.52 o 16 0 0 2429.55 2526.80 55.58 o 18 0 0 3830.36 3639.23 74.51 o 20 0 0 1958.19 1828.80 49.12 o 22 0 0 2662.20 2581.19 63.41 o 24 0 0 23.51 13.18 10.66 o 26 0 0 126.10 140.10 19.11 o 28 0 0 3842.34 3861.58 114.32 o 30 0 0 661.38 603.60 53.24 o 32 0 0 283.89 387.86 40.52 o 1 1 0 2377.69 2264.41 46.08 o 3 1 0 1184.45 1229.84 17.58 o 5 1 0 50080.93 50496.25 501.76 o 7 1 0 13514.70 13747.67 142.20 o 9 1 0 4617.56 4237.54 49.97 o 11 1 0 6383.55 6471.54 69.79 o 13 1 0 3339.60 3368.62 41.52 o 15 1 0 1687.37 1659.47 35.77 o 17 1 0 1887.57 1929.89 40.83 o 19 1 0 116.50 115.71 12.13 o 21 1 0 1149.42 1149.71 32.55 o 23 1 0 4009.07 3971.28 71.77 o 25 1 0 765.07 771.04 30.92 o 27 1 0 671.80 635.35 28.72 o 29 1 0 157.13 165.63 23.78 o 31 1 0 49.81 41.20 13.40 o 33 1 0 318.92 328.51 27.07 o 0 2 0 2949.54 3191.78 58.51 o 2 2 0 769.19 851.18 15.00 o 4 2 0 10.01 16.78 3.36 o 6 2 0 1889.02 1881.86 24.23 o 8 2 0 3505.58 3592.18 46.33 o 10 2 0 7237.12 7293.63 84.24 o 12 2 0 7240.57 7385.18 92.77 o 14 2 0 1834.79 1747.00 34.78 o 16 2 0 2981.74 2887.67 47.90 o 18 2 0 1751.19 1685.69 42.74 o 20 2 0 493.17 531.53 27.35 o 22 2 0 419.33 426.58 23.74 o 24 2 0 287.36 301.73 21.96 o 26 2 0 156.06 153.21 23.20 o 28 2 0 62.06 45.70 13.74 o 30 2 0 46.05 45.34 19.18 o 1 3 0 972.55 973.68 19.55 o 3 3 0 250.75 262.98 10.29 o 5 3 0 1476.51 1461.93 25.34 o 7 3 0 135.00 159.97 10.50 o 9 3 0 319.75 331.54 14.14 o 11 3 0 119.85 116.52 9.97 o 13 3 0 258.57 228.66 15.31 o 15 3 0 867.64 876.55 30.53 o 17 3 0 808.05 852.81 66.84 o 19 3 0 334.02 304.11 22.13 o 21 3 0 74.46 63.95 15.98 o 23 3 0 191.92 131.38 26.13 o 25 3 0 13.73 4.68 14.91 o 27 3 0 14.41 1.76 15.99 o 29 3 0 39.80 41.52 24.83 o 0 4 0 2582.53 2362.92 67.97 o 2 4 0 8.49 1.35 6.71 o 4 4 0 58.69 42.94 8.82 o 6 4 0 9.36 3.02 7.15 o 8 4 0 111.43 94.55 11.43 o 10 4 0 53.33 52.45 9.95 o 12 4 0 361.08 382.42 19.72 o 14 4 0 1653.39 1641.99 38.79 o 16 4 0 732.28 744.89 32.85 o 18 4 0 550.08 523.86 33.78 o 20 4 0 119.87 129.85 20.61 o 22 4 0 41.31 31.84 15.31 o 24 4 0 76.10 58.76 18.62 o 26 4 0 9.62 -26.89 30.82 o 1 5 0 385.31 361.89 24.58 o 3 5 0 351.33 372.22 20.88 o 5 5 0 503.54 498.39 23.68 o 7 5 0 847.26 888.53 37.13 o 9 5 0 735.92 722.76 28.32 o 11 5 0 545.45 568.34 26.60 o 13 5 0 735.69 807.53 30.95 o 15 5 0 577.01 575.33 29.57 o 17 5 0 455.36 450.57 34.59 o 19 5 0 282.02 215.41 27.10 o 21 5 0 381.49 474.64 38.07 o 0 6 0 269.80 284.44 41.00 o 2 6 0 834.05 872.69 36.87 o 4 6 0 864.30 958.19 41.76 o 6 6 0 721.58 787.23 34.94 o 8 6 0 799.43 826.09 38.86 o 10 6 0 906.61 859.41 34.69 o 12 6 0 565.19 558.19 32.07 o -33 1 1 337.08 259.37 24.21 o -31 1 1 52.81 56.90 13.59 o -29 1 1 8.78 9.52 9.99 o -27 1 1 268.93 266.83 20.88 o -25 1 1 102.84 107.83 13.69 o -23 1 1 442.08 446.97 22.93 o -21 1 1 493.67 442.89 21.45 o -19 1 1 1804.18 1701.82 59.96 o -17 1 1 2284.05 2415.79 45.82 o -15 1 1 4480.82 4513.08 62.24 o -13 1 1 291.80 254.77 10.32 o -11 1 1 2755.58 2640.74 35.70 o -9 1 1 651.89 547.57 12.25 o -7 1 1 8244.42 8468.50 91.24 o -5 1 1 22468.88 23570.71 274.80 o -3 1 1 3353.65 3461.33 62.71 o -1 1 1 587.30 699.12 12.32 o 1 1 1 15839.35 16080.81 236.98 o 3 1 1 2504.10 2718.45 30.78 o 5 1 1 38303.09 39408.75 352.15 o 7 1 1 3737.32 4018.49 42.06 o 9 1 1 2555.19 2982.68 38.24 o 11 1 1 555.98 569.52 13.90 o 13 1 1 4389.49 4531.36 53.52 o 15 1 1 2550.05 2410.14 45.12 o 17 1 1 4313.66 4384.85 86.37 o 19 1 1 999.07 998.23 29.12 o 21 1 1 1112.79 1139.94 32.96 o 23 1 1 953.10 958.77 36.02 o 25 1 1 80.41 70.26 11.97 o 27 1 1 5.01 -4.08 9.96 o 29 1 1 391.49 410.12 25.07 o 31 1 1 220.63 228.86 28.15 o -32 2 1 100.25 82.44 24.42 o -30 2 1 226.63 216.10 21.96 o -28 2 1 674.49 640.41 38.18 o -26 2 1 684.70 632.80 29.91 o -24 2 1 576.25 568.81 31.95 o -22 2 1 2594.99 2628.70 55.11 o -20 2 1 2378.90 2358.58 49.85 o -18 2 1 475.34 446.68 20.89 o -16 2 1 1190.47 1138.38 26.58 o -14 2 1 5290.45 4968.27 64.02 o -12 2 1 7169.53 7132.54 82.99 o -10 2 1 16122.80 16790.69 177.45 o -8 2 1 6274.04 5972.27 69.88 o -6 2 1 6915.18 6930.90 74.27 o -4 2 1 1598.20 1625.70 25.38 o -2 2 1 930.18 862.99 14.82 o 0 2 1 219.40 189.16 7.49 o 2 2 1 1013.32 832.13 16.13 o 4 2 1 69.46 123.85 7.55 o 6 2 1 23745.89 25224.75 275.63 o 8 2 1 20631.12 20958.55 194.37 o 10 2 1 52.73 35.04 7.19 o 12 2 1 2201.00 2134.30 36.18 o 14 2 1 780.83 801.35 20.95 o 16 2 1 1587.60 1577.32 39.79 o 18 2 1 2083.91 2124.20 45.78 o 20 2 1 1229.84 1288.49 36.06 o 22 2 1 1156.66 1216.67 36.65 o 24 2 1 1051.03 1039.88 40.74 o 26 2 1 574.07 641.76 51.41 o 28 2 1 183.25 209.96 27.30 o 30 2 1 60.94 34.66 19.15 o -29 3 1 109.94 94.89 22.10 o -27 3 1 622.68 678.01 43.16 o -25 3 1 514.06 496.56 36.49 o -23 3 1 657.68 696.97 35.56 o -21 3 1 1483.73 1451.32 57.80 o -19 3 1 1608.73 1493.76 63.92 o -17 3 1 3279.94 3355.56 61.62 o -15 3 1 4665.25 4710.19 90.31 o -13 3 1 1043.05 1032.77 24.60 o -11 3 1 1212.78 1183.61 25.79 o -9 3 1 1044.56 971.53 22.42 o -7 3 1 1882.30 1848.90 32.18 o -5 3 1 5947.88 5979.49 74.44 o -3 3 1 2348.32 2215.03 31.56 o -1 3 1 3177.58 3002.63 37.71 o 1 3 1 13286.75 13417.96 147.35 o 3 3 1 9950.80 9790.67 112.44 o 5 3 1 5080.91 4972.18 63.95 o 7 3 1 8980.69 8678.40 101.80 o 9 3 1 4569.74 4656.01 61.07 o 11 3 1 6404.67 6365.68 87.77 o 13 3 1 4772.83 4806.21 95.42 o 15 3 1 1550.13 1588.48 47.30 o 17 3 1 768.47 848.69 46.30 o 19 3 1 200.06 228.16 28.14 o 21 3 1 256.49 244.30 27.42 o 23 3 1 503.86 554.18 38.09 o 25 3 1 217.57 169.68 34.43 o 27 3 1 96.67 78.75 21.24 o -26 4 1 133.94 151.54 35.91 o -24 4 1 122.26 104.91 19.74 o -22 4 1 647.01 585.77 34.33 o -20 4 1 707.66 662.92 34.36 o -18 4 1 1497.86 1424.75 45.68 o -16 4 1 929.88 916.96 55.93 o -14 4 1 514.19 544.44 23.24 o -12 4 1 958.20 987.08 28.93 o -10 4 1 1446.08 1480.25 34.83 o -8 4 1 583.61 552.51 21.80 o -6 4 1 1324.62 1350.85 32.33 o -4 4 1 4832.14 4628.88 71.09 o -2 4 1 4208.23 4149.95 65.25 o 0 4 1 7993.85 7637.74 103.58 o 2 4 1 5512.54 5509.40 80.50 o 4 4 1 2892.13 2880.74 50.90 o 6 4 1 2372.98 2367.42 56.41 o 8 4 1 1255.33 1222.58 31.03 o 10 4 1 2245.05 2183.25 46.83 o 12 4 1 1059.08 1055.65 29.67 o 14 4 1 652.24 746.61 29.05 o 16 4 1 1103.65 1086.66 45.00 o 18 4 1 1185.93 1122.23 46.67 o 20 4 1 236.18 225.12 25.96 o 22 4 1 116.51 133.19 20.74 o 24 4 1 287.23 287.29 31.97 o -21 5 1 53.76 57.84 19.85 o -19 5 1 17.27 17.69 14.85 o -17 5 1 136.70 159.95 20.38 o -15 5 1 170.41 190.22 18.29 o -13 5 1 324.29 330.75 21.86 o -11 5 1 794.55 772.31 29.57 o -9 5 1 2354.22 2328.99 50.01 o -7 5 1 1177.61 1180.03 33.89 o -5 5 1 1087.43 1109.38 50.42 o -3 5 1 570.60 563.08 24.76 o -1 5 1 258.58 275.57 20.39 o 1 5 1 347.81 295.09 20.92 o 3 5 1 237.26 258.83 18.16 o 5 5 1 2228.17 2284.64 48.47 o 7 5 1 498.96 498.19 23.75 o 9 5 1 101.10 122.91 14.63 o 11 5 1 377.10 356.25 21.70 o 13 5 1 243.47 234.05 23.27 o 15 5 1 28.01 30.76 14.09 o 17 5 1 89.47 99.35 21.03 o 19 5 1 466.30 589.54 60.26 o -14 6 1 43.65 22.63 16.80 o -12 6 1 57.35 46.43 15.81 o -10 6 1 72.96 55.08 15.81 o -8 6 1 0.78 -1.92 12.96 o -6 6 1 1.14 1.79 11.93 o -4 6 1 287.14 295.96 24.14 o -2 6 1 79.55 83.54 15.83 o 0 6 1 48.09 70.19 14.88 o 2 6 1 21.61 32.29 12.98 o 4 6 1 46.81 36.29 13.86 o 6 6 1 3.80 8.86 11.73 o 8 6 1 0.62 -10.33 11.32 o 10 6 1 37.06 13.46 13.08 o 12 6 1 140.55 143.01 22.38 o -34 0 2 476.94 480.17 69.63 o -32 0 2 974.11 936.72 45.51 o -30 0 2 369.39 322.34 28.24 o -28 0 2 45.37 19.50 13.02 o -26 0 2 903.03 945.57 38.90 o -24 0 2 1203.53 1179.41 40.34 o -22 0 2 2024.72 1953.20 58.90 o -20 0 2 3336.46 3285.55 69.76 o -18 0 2 4484.30 4070.63 89.06 o -16 0 2 5350.95 5457.67 150.40 o -14 0 2 10116.86 10239.93 138.03 o -12 0 2 295.06 295.32 9.99 o -10 0 2 901.08 1012.34 22.47 o -8 0 2 13457.13 13154.08 188.99 o -6 0 2 4196.82 4170.79 72.47 o -4 0 2 79286.20 72718.28 1683.13 o -2 0 2 20329.80 19657.58 575.12 o 0 0 2 30.71 27.60 3.52 o 2 0 2 22236.97 22189.39 316.18 o 4 0 2 9044.57 8592.11 127.49 o 6 0 2 5255.41 5019.13 64.72 o 8 0 2 4694.82 4520.57 61.23 o 10 0 2 7869.37 7841.60 100.84 o 12 0 2 10510.27 11099.45 139.70 o 14 0 2 23285.51 23700.88 349.32 o 16 0 2 4845.52 4899.49 92.23 o 18 0 2 1708.03 1686.19 46.60 o 20 0 2 977.51 1138.94 39.02 o 22 0 2 24.93 16.81 11.25 o 24 0 2 1675.05 1754.79 63.99 o 26 0 2 335.70 374.43 35.10 o 28 0 2 22.03 52.29 20.38 o 30 0 2 212.75 176.84 35.73 o -33 1 2 41.27 30.99 16.75 o -31 1 2 483.67 455.47 26.02 o -29 1 2 577.87 561.53 29.16 o -27 1 2 2169.03 2108.06 50.24 o -25 1 2 1510.62 1506.58 39.74 o -23 1 2 52.21 81.01 11.95 o -21 1 2 1849.36 1841.70 58.22 o -19 1 2 3008.37 2920.05 55.01 o -17 1 2 521.62 509.68 17.09 o -15 1 2 1414.91 1374.77 22.40 o -13 1 2 8215.15 7913.69 89.81 o -11 1 2 7077.70 7140.62 76.20 o -9 1 2 12963.94 13564.09 135.18 o -7 1 2 5416.17 5544.45 55.04 o -5 1 2 986.47 845.51 13.96 o -3 1 2 4172.56 4241.64 44.64 o -1 1 2 327.20 289.46 6.55 o 1 1 2 36498.49 35994.30 339.14 o 3 1 2 17271.46 17756.21 172.81 o 5 1 2 1241.94 1045.27 23.98 o 7 1 2 12443.56 12803.70 114.73 o 9 1 2 20195.30 20850.63 183.40 o 11 1 2 1520.67 1398.93 20.85 o 13 1 2 1149.81 1103.34 19.65 o 15 1 2 1804.00 1760.84 37.56 o 17 1 2 917.35 968.55 27.93 o 19 1 2 2891.62 2994.61 61.27 o 21 1 2 918.64 945.97 28.63 o 23 1 2 687.56 678.86 26.37 o 25 1 2 340.57 389.32 22.54 o 27 1 2 76.45 45.18 14.71 o 29 1 2 528.80 476.09 37.94 o 31 1 2 251.22 279.83 32.37 o -32 2 2 128.45 81.86 22.91 o -30 2 2 94.91 50.19 14.36 o -28 2 2 179.54 185.51 19.18 o -26 2 2 502.58 444.04 25.79 o -24 2 2 452.59 460.17 27.02 o -22 2 2 1205.33 1169.51 65.40 o -20 2 2 1606.30 1499.17 45.42 o -18 2 2 33.20 26.90 8.08 o -16 2 2 960.65 930.32 24.45 o -14 2 2 2342.83 2352.84 33.50 o -12 2 2 2087.59 1948.22 43.99 o -10 2 2 4121.52 3899.49 62.25 o -8 2 2 905.70 883.20 14.65 o -6 2 2 2284.89 2168.67 26.83 o -4 2 2 3988.35 4175.09 51.72 o -2 2 2 2354.04 2248.14 37.24 o 0 2 2 1923.33 1913.14 31.00 o 2 2 2 3000.23 2958.33 36.31 o 4 2 2 1774.94 2075.71 30.45 o 6 2 2 3807.47 3505.75 40.10 o 8 2 2 4487.38 4758.47 47.25 o 10 2 2 9.89 4.85 3.54 o 12 2 2 76.53 104.55 12.08 o 14 2 2 65.46 58.04 8.09 o 16 2 2 71.38 82.16 12.03 o 18 2 2 557.39 578.23 25.89 o 20 2 2 139.88 167.82 21.28 o 22 2 2 469.19 405.48 31.22 o 24 2 2 778.78 774.35 42.44 o 26 2 2 421.01 358.05 33.15 o 28 2 2 200.34 152.53 25.43 o 30 2 2 114.83 122.55 44.89 o -29 3 2 30.44 19.91 16.96 o -27 3 2 132.02 122.67 19.97 o -25 3 2 29.51 31.35 12.11 o -23 3 2 82.33 65.49 13.45 o -21 3 2 84.66 95.74 13.92 o -19 3 2 57.59 40.69 10.91 o -17 3 2 1331.03 1336.69 41.78 o -15 3 2 2071.73 2003.90 45.22 o -13 3 2 1016.54 1050.79 24.72 o -11 3 2 5.34 14.54 6.29 o -9 3 2 439.55 484.30 20.08 o -7 3 2 130.54 100.18 8.91 o -5 3 2 1275.75 1306.91 25.55 o -3 3 2 1036.88 1033.81 46.51 o -1 3 2 1264.98 1203.69 18.37 o 1 3 2 250.78 268.13 10.30 o 3 3 2 108.45 116.17 8.52 o 5 3 2 318.15 300.93 12.51 o 7 3 2 818.87 825.87 19.72 o 9 3 2 2211.63 2121.80 39.15 o 11 3 2 397.99 406.87 19.50 o 13 3 2 2053.76 1908.22 45.96 o 15 3 2 48.22 22.00 11.36 o 17 3 2 218.11 211.92 25.96 o 19 3 2 117.35 103.44 21.59 o 21 3 2 15.48 21.01 15.03 o 23 3 2 5.73 -0.07 13.86 o 25 3 2 19.20 11.89 24.96 o 27 3 2 37.30 13.50 22.66 o -26 4 2 56.43 37.93 16.75 o -24 4 2 145.65 150.41 41.26 o -22 4 2 383.57 395.81 31.95 o -20 4 2 528.02 494.54 30.34 o -18 4 2 580.03 591.25 31.10 o -16 4 2 135.88 135.11 15.11 o -14 4 2 63.67 67.57 11.45 o -12 4 2 1.63 1.42 7.51 o -10 4 2 347.99 333.55 18.42 o -8 4 2 149.01 153.64 13.31 o -6 4 2 303.05 290.08 16.89 o -4 4 2 1609.31 1656.42 42.23 o -2 4 2 1106.41 1088.68 28.41 o 0 4 2 485.25 502.75 19.95 o 2 4 2 702.43 706.00 23.30 o 4 4 2 383.08 368.04 17.94 o 6 4 2 52.06 44.76 12.87 o 8 4 2 17.48 13.79 8.46 o 10 4 2 559.79 490.91 21.18 o 12 4 2 14.80 6.80 8.44 o 14 4 2 124.81 154.23 18.04 o 16 4 2 15.38 16.55 13.46 o 18 4 2 14.16 16.64 14.78 o 20 4 2 4.07 -11.96 13.58 o 22 4 2 14.69 33.94 17.50 o 24 4 2 149.51 156.93 31.43 o -21 5 2 182.61 197.54 33.82 o -19 5 2 383.31 442.61 35.11 o -17 5 2 807.40 768.93 37.22 o -15 5 2 1046.18 1005.38 34.66 o -13 5 2 761.52 751.77 29.85 o -11 5 2 1023.79 1029.76 33.36 o -9 5 2 1118.37 1189.85 35.05 o -7 5 2 1027.36 1033.53 34.48 o -5 5 2 709.25 696.26 27.32 o -3 5 2 553.44 548.84 26.84 o -1 5 2 604.97 600.66 31.52 o 1 5 2 911.17 952.38 33.63 o 3 5 2 682.04 669.32 36.37 o 5 5 2 206.47 215.69 17.17 o 7 5 2 29.67 34.99 10.76 o 9 5 2 92.82 95.61 13.67 o 11 5 2 268.47 235.12 20.34 o 13 5 2 407.60 372.01 25.14 o 15 5 2 359.45 385.88 28.30 o 17 5 2 541.20 530.46 37.71 o 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