#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180973 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205352.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_2205352_Fobs loop_ _publ_author_name 'Gao, Shan' 'Liu, Ji-Wei' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; catena-Poly[[diaquacadmium(II)]-\m-benzene-1,4-dioxyacetato-\k^4^O,O':O'',O'''] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m451 _journal_page_last m453 _journal_volume 61 _journal_year 2005 _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 96.140 _cell_angle_gamma 90.000 _cell_length_a 11.7510 _cell_length_b 5.5100 _cell_length_c 18.2770 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7735 _cod_data_source_file rz6049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs21 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.73 _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 9348.75 9378.06 161.20 o 4 0 0 4312.43 4068.69 157.66 o 6 0 0 36466.49 35640.26 1442.97 o 8 0 0 8867.14 8094.04 282.85 o 10 0 0 9006.51 8317.61 182.38 o 12 0 0 1636.11 1599.45 11.87 o 14 0 0 1866.64 1645.31 50.29 o 1 1 0 14.73 15.01 1.25 o 3 1 0 22.06 32.72 2.42 o 5 1 0 3583.42 3864.36 56.61 o 7 1 0 108.14 172.21 5.64 o 9 1 0 863.69 789.55 23.22 o 11 1 0 19.75 102.86 17.44 o 13 1 0 373.82 348.84 10.25 o 0 2 0 2238.01 1874.77 100.86 o 2 2 0 8915.90 8780.98 129.49 o 4 2 0 19504.06 19441.17 79.67 o 6 2 0 8008.45 8037.04 72.52 o 8 2 0 6513.50 6306.76 54.32 o 10 2 0 3352.38 3417.77 43.88 o 12 2 0 1890.81 1889.03 20.87 o 14 2 0 2426.15 2416.01 26.15 o 1 3 0 3872.10 3631.65 36.77 o 3 3 0 3478.90 3658.14 34.65 o 5 3 0 1306.37 1218.11 17.89 o 7 3 0 3337.65 3340.47 67.85 o 9 3 0 877.60 957.23 34.40 o 11 3 0 7.12 20.78 7.02 o 13 3 0 173.19 225.81 16.68 o 0 4 0 6163.11 5781.48 131.86 o 2 4 0 9719.48 9862.78 117.33 o 4 4 0 5888.14 6040.63 62.21 o 6 4 0 1832.77 1952.38 11.19 o 8 4 0 4213.50 4439.02 151.59 o 10 4 0 2026.87 2081.05 101.49 o 12 4 0 562.39 645.98 12.40 o 1 5 0 1594.39 1645.10 29.77 o 3 5 0 729.02 717.48 4.35 o 5 5 0 1472.34 1444.24 56.18 o 7 5 0 777.56 858.11 11.24 o 9 5 0 243.80 156.40 16.15 o 0 6 0 4054.63 4092.47 626.33 o 2 6 0 331.82 338.99 20.94 o 4 6 0 601.24 582.16 286.64 o 6 6 0 1637.25 1537.07 802.29 o 1 7 0 865.52 919.02 159.80 o -13 1 1 2889.66 2887.18 48.99 o -11 1 1 5201.62 5034.93 39.02 o -9 1 1 3463.58 3496.37 71.96 o -7 1 1 13110.35 13063.92 403.75 o -5 1 1 15496.20 15668.55 101.98 o -3 1 1 30289.92 28882.29 239.01 o -1 1 1 22768.95 21829.95 195.49 o 1 1 1 11583.72 10888.32 191.86 o 3 1 1 19210.34 17857.07 187.51 o 5 1 1 24109.71 23833.05 105.68 o 7 1 1 9148.33 8748.56 60.53 o 9 1 1 5661.67 5525.69 39.15 o 11 1 1 5369.46 5248.62 74.31 o 13 1 1 2056.83 1902.63 16.92 o -14 2 1 197.90 164.04 10.37 o -12 2 1 23.27 44.19 5.60 o -10 2 1 681.15 675.65 5.45 o -8 2 1 362.48 371.15 7.74 o -6 2 1 1287.22 1323.37 9.63 o -4 2 1 9410.92 9802.80 144.96 o -2 2 1 1947.04 1860.95 19.91 o 0 2 1 22.75 34.28 1.51 o 2 2 1 5218.76 5406.77 55.55 o 4 2 1 1645.17 1513.74 22.99 o 6 2 1 157.62 138.24 6.22 o 8 2 1 1925.99 1870.47 23.47 o 10 2 1 28.49 69.19 13.23 o 12 2 1 2.12 19.18 5.81 o 14 2 1 220.91 200.50 23.16 o -13 3 1 1008.27 1093.32 12.05 o -11 3 1 975.97 990.44 38.89 o -9 3 1 14379.81 15037.46 344.16 o -7 3 1 5533.89 5762.05 86.93 o -5 3 1 1196.91 1025.15 10.93 o -3 3 1 25966.49 27495.20 158.30 o -1 3 1 15888.51 15582.19 276.37 o 1 3 1 26283.29 25951.25 286.44 o 3 3 1 5941.55 5414.24 57.63 o 5 3 1 3976.66 3939.77 28.00 o 7 3 1 13576.35 14248.17 108.57 o 9 3 1 729.25 696.91 10.97 o 11 3 1 1910.22 2069.72 63.07 o 13 3 1 2563.15 2349.67 34.73 o -12 4 1 422.52 436.96 25.39 o -10 4 1 730.34 819.71 25.38 o -8 4 1 716.54 753.51 38.51 o -6 4 1 156.27 190.18 6.84 o -4 4 1 114.77 158.47 5.32 o -2 4 1 1181.14 1179.57 34.68 o 0 4 1 2368.87 2311.22 47.63 o 2 4 1 623.33 642.55 8.63 o 4 4 1 839.88 959.17 19.03 o 6 4 1 1315.06 1443.68 15.42 o 8 4 1 184.48 195.09 7.69 o 10 4 1 970.28 949.82 32.85 o 12 4 1 1256.09 1219.43 53.19 o -9 5 1 397.29 322.13 5.87 o -7 5 1 1034.34 1226.32 15.56 o -5 5 1 2129.52 2199.94 79.53 o -3 5 1 2673.92 2688.01 42.53 o -1 5 1 830.33 791.46 26.09 o 1 5 1 737.40 788.08 15.35 o 3 5 1 2685.53 3114.57 8.53 o 5 5 1 2551.45 2986.42 97.13 o 7 5 1 1855.09 1815.34 60.98 o 9 5 1 1007.29 589.55 14.64 o -8 6 1 961.23 1102.99 18.90 o -6 6 1 1586.42 1908.87 18.38 o -4 6 1 851.96 871.66 109.88 o -2 6 1 2613.62 2704.02 289.54 o 0 6 1 2030.67 2347.43 53.89 o 2 6 1 243.13 260.43 19.78 o 4 6 1 1540.24 1102.28 182.83 o 6 6 1 1536.87 1571.92 834.22 o -1 7 1 1163.63 1090.46 186.20 o 1 7 1 801.92 896.56 76.10 o -14 0 2 379.36 421.30 11.87 o -12 0 2 5968.06 5863.61 261.49 o -10 0 2 14624.47 14647.06 218.41 o -8 0 2 17207.23 17357.16 798.10 o -6 0 2 15063.34 15160.63 388.90 o -4 0 2 9134.03 8755.10 40.14 o -2 0 2 115419.47 103999.21 263.52 o 2 0 2 16685.72 14776.94 37.61 o 4 0 2 49158.19 44748.11 686.86 o 6 0 2 7057.05 5923.92 151.71 o 8 0 2 2534.67 2327.39 73.04 o 10 0 2 2441.65 2388.99 63.60 o 12 0 2 5579.31 5070.47 132.93 o 14 0 2 1805.39 1454.01 154.40 o -15 1 2 35.00 64.77 8.67 o -13 1 2 14.94 96.34 21.63 o -11 1 2 118.12 139.24 10.38 o -9 1 2 175.15 194.10 7.49 o -7 1 2 316.09 361.19 11.03 o -5 1 2 4269.41 4728.04 76.44 o -3 1 2 15.88 34.51 1.68 o -1 1 2 314.25 355.21 13.43 o 1 1 2 7.40 55.67 6.19 o 3 1 2 9485.68 9133.76 79.43 o 5 1 2 36.89 47.91 4.42 o 7 1 2 23.88 48.95 4.34 o 9 1 2 367.90 382.24 6.83 o 11 1 2 980.29 947.87 21.01 o 13 1 2 843.95 684.23 34.13 o -14 2 2 1635.01 1755.26 68.77 o -12 2 2 2580.27 2731.51 32.78 o -10 2 2 2453.81 2459.73 24.45 o -8 2 2 889.66 874.12 16.82 o -6 2 2 12087.03 12610.95 218.34 o -4 2 2 19777.26 20091.67 207.21 o -2 2 2 8366.97 8318.91 234.27 o 0 2 2 5532.12 4569.62 105.47 o 2 2 2 12273.73 11835.00 162.95 o 4 2 2 23305.03 23714.19 370.13 o 6 2 2 9593.78 9376.20 101.39 o 8 2 2 9864.89 9651.85 86.71 o 10 2 2 6885.17 6762.44 16.02 o 12 2 2 2471.05 2504.82 29.25 o 14 2 2 1435.23 1337.84 42.46 o -13 3 2 217.46 211.91 18.18 o -11 3 2 568.51 624.55 36.71 o -9 3 2 1237.70 1323.52 43.81 o -7 3 2 861.77 801.71 17.11 o -5 3 2 3261.05 3351.36 58.91 o -3 3 2 6640.55 7069.52 152.76 o -1 3 2 2201.33 1915.60 39.35 o 1 3 2 538.55 469.48 7.64 o 3 3 2 712.64 723.47 13.61 o 5 3 2 1990.53 2099.75 38.49 o 7 3 2 933.86 990.84 7.27 o 9 3 2 183.43 196.03 13.28 o 11 3 2 136.45 136.98 6.96 o 13 3 2 39.16 65.37 7.69 o -12 4 2 1504.73 1458.17 62.06 o -10 4 2 3019.54 3185.92 97.13 o -8 4 2 2244.46 2321.45 32.46 o -6 4 2 5346.00 5713.91 59.55 o -4 4 2 5335.55 5718.70 111.62 o -2 4 2 5398.16 4967.22 186.63 o 0 4 2 6653.48 6697.04 124.62 o 2 4 2 6931.92 6586.47 415.65 o 4 4 2 5250.71 5483.91 72.48 o 6 4 2 1664.57 1695.04 33.32 o 8 4 2 2336.53 2628.96 28.08 o 10 4 2 1279.73 1445.53 59.17 o 12 4 2 784.91 845.22 26.00 o -9 5 2 394.86 449.38 20.64 o -7 5 2 579.17 604.50 37.66 o -5 5 2 1632.06 1780.71 123.25 o -3 5 2 737.14 725.06 26.09 o -1 5 2 791.27 800.19 28.61 o 1 5 2 2339.68 2428.75 25.20 o 3 5 2 1246.35 1316.83 14.22 o 5 5 2 1467.62 1312.85 63.43 o 7 5 2 715.40 465.64 28.69 o 9 5 2 541.29 487.34 168.46 o -8 6 2 635.40 731.28 11.46 o -6 6 2 843.58 588.55 13.33 o -4 6 2 486.66 536.55 70.16 o -2 6 2 2316.42 2489.09 113.57 o 0 6 2 875.23 894.12 32.48 o 2 6 2 669.98 575.38 37.18 o 4 6 2 1678.00 156.61 38.28 o 6 6 2 620.09 687.83 358.07 o -1 7 2 525.61 522.10 118.03 o 1 7 2 529.11 553.68 28.73 o -13 1 3 3925.53 3865.75 77.59 o -11 1 3 2412.61 2373.80 43.02 o -9 1 3 3681.68 3654.66 54.84 o -7 1 3 11849.05 11530.45 120.27 o -5 1 3 25689.76 26286.62 366.79 o -3 1 3 10486.45 9842.63 104.64 o -1 1 3 14902.77 14689.02 399.63 o 1 1 3 60132.38 52903.29 310.90 o 3 1 3 8552.70 8058.84 74.19 o 5 1 3 18763.21 18093.48 247.28 o 7 1 3 11807.74 11593.17 88.74 o 9 1 3 7273.32 7052.02 78.90 o 11 1 3 5433.48 5278.96 28.68 o 13 1 3 883.80 874.76 18.43 o -14 2 3 832.75 797.34 59.04 o -12 2 3 137.47 153.52 8.02 o -10 2 3 18.40 27.68 5.91 o -8 2 3 2840.79 2943.68 33.26 o -6 2 3 212.65 229.82 6.27 o -4 2 3 2330.64 2293.65 25.98 o -2 2 3 5581.86 5572.65 76.59 o 0 2 3 104.28 136.58 4.18 o 2 2 3 3011.55 3065.38 38.53 o 4 2 3 520.86 612.06 5.68 o 6 2 3 452.02 431.51 12.17 o 8 2 3 2996.13 2822.41 65.47 o 10 2 3 224.89 194.48 6.59 o 12 2 3 1.01 20.07 6.49 o 14 2 3 286.50 289.18 18.59 o -13 3 3 1208.16 1267.97 41.88 o -11 3 3 3482.25 3401.18 95.43 o -9 3 3 8274.63 8465.57 87.63 o -7 3 3 3315.92 3427.39 67.29 o -5 3 3 8687.51 8972.16 179.24 o -3 3 3 13633.73 13812.93 283.38 o -1 3 3 5641.87 5220.06 160.44 o 1 3 3 10521.90 10264.17 99.76 o 3 3 3 14637.73 15012.56 222.35 o 5 3 3 5633.24 5746.66 38.72 o 7 3 3 843.95 890.13 7.16 o 9 3 3 3209.81 3469.05 57.38 o 11 3 3 2001.22 2185.60 69.14 o 13 3 3 1127.82 1248.00 51.82 o -12 4 3 381.38 549.36 14.98 o -10 4 3 484.07 499.53 20.90 o -8 4 3 60.92 63.54 7.90 o -6 4 3 2138.05 2482.66 23.50 o -4 4 3 336.60 419.67 10.71 o -2 4 3 129.10 113.28 3.59 o 0 4 3 3233.30 3054.79 84.07 o 2 4 3 3407.59 3599.05 128.57 o 4 4 3 3894.30 4180.97 33.10 o 6 4 3 460.78 435.65 10.99 o 8 4 3 368.23 379.90 19.68 o 10 4 3 2333.45 2376.66 67.10 o 12 4 3 598.71 598.85 25.54 o -9 5 3 389.34 428.80 15.57 o -7 5 3 896.41 1037.92 31.21 o -5 5 3 2860.45 3148.50 138.79 o -3 5 3 2542.85 2670.49 10.56 o -1 5 3 1066.37 1039.18 24.91 o 1 5 3 3960.33 4614.81 140.87 o 3 5 3 2458.56 1666.06 59.12 o 5 5 3 1965.78 1974.16 86.93 o 7 5 3 2579.49 2021.06 227.18 o 9 5 3 2089.74 789.19 62.94 o -6 6 3 1173.66 1187.01 111.76 o -4 6 3 1557.37 1615.31 182.44 o -2 6 3 1448.95 1282.29 496.97 o 0 6 3 834.27 843.72 49.07 o 2 6 3 434.84 435.13 35.43 o 4 6 3 538.49 58.08 26.59 o 6 6 3 769.44 236.98 125.76 o -14 0 4 1138.52 1084.14 9.92 o -12 0 4 7193.48 6973.69 197.74 o -10 0 4 6273.05 6304.94 122.28 o -8 0 4 13650.44 14196.41 365.56 o -6 0 4 25993.10 26747.56 245.29 o -4 0 4 4732.50 4004.45 88.34 o -2 0 4 16960.18 17779.08 262.55 o 0 0 4 19325.03 17335.71 477.34 o 2 0 4 21032.56 18883.80 15.54 o 4 0 4 21248.63 20396.23 126.71 o 6 0 4 5488.39 5130.07 22.78 o 8 0 4 851.89 755.32 20.12 o 10 0 4 5381.43 5066.31 110.70 o 12 0 4 2600.98 2588.73 58.21 o 14 0 4 1030.63 802.01 248.71 o -13 1 4 57.83 119.80 13.59 o -11 1 4 189.34 203.04 7.35 o -9 1 4 848.92 812.88 11.50 o -7 1 4 292.80 315.61 13.49 o -5 1 4 2653.52 2643.23 24.44 o -3 1 4 3.56 17.99 2.57 o -1 1 4 12941.59 11726.21 251.20 o 1 1 4 37711.31 35871.38 449.67 o 3 1 4 14138.91 14188.83 90.27 o 5 1 4 279.60 312.46 5.49 o 7 1 4 1222.58 1180.40 26.81 o 9 1 4 357.37 506.49 18.25 o 11 1 4 380.07 333.19 7.82 o 13 1 4 107.46 93.55 7.11 o -14 2 4 1880.84 1854.06 40.26 o -12 2 4 1850.87 2105.60 58.08 o -10 2 4 824.17 827.96 16.16 o -8 2 4 6372.09 6571.33 131.02 o -6 2 4 9784.28 10121.03 191.71 o -4 2 4 8369.44 7931.78 117.44 o -2 2 4 30136.15 29697.27 829.68 o 0 2 4 22937.83 20730.09 216.45 o 2 2 4 27799.78 27614.30 155.77 o 4 2 4 6378.60 6076.28 55.54 o 6 2 4 11779.19 11845.09 58.71 o 8 2 4 18288.33 18855.74 162.38 o 10 2 4 2949.19 3040.36 45.90 o 12 2 4 1900.05 1899.54 49.62 o -13 3 4 401.54 380.53 22.66 o -11 3 4 613.07 823.08 12.66 o -9 3 4 904.45 1018.87 38.71 o -7 3 4 271.60 253.95 4.78 o -5 3 4 1628.95 1853.74 30.11 o -3 3 4 2704.83 2671.88 63.60 o -1 3 4 1327.75 1146.01 25.32 o 1 3 4 397.72 453.73 23.73 o 3 3 4 82.13 81.67 7.16 o 5 3 4 61.90 92.76 3.63 o 7 3 4 1161.08 1243.23 19.94 o 9 3 4 359.28 340.99 9.60 o 11 3 4 55.88 81.68 6.19 o 13 3 4 192.54 205.94 7.59 o -12 4 4 695.27 592.71 21.00 o -10 4 4 2292.84 2168.77 127.86 o -8 4 4 5039.85 5280.43 69.72 o -6 4 4 2030.55 2337.24 111.14 o -4 4 4 3853.15 3995.41 103.52 o -2 4 4 5257.09 5530.05 149.13 o 0 4 4 3088.44 3350.54 66.94 o 2 4 4 6685.62 6920.65 105.74 o 4 4 4 1530.56 1453.34 32.31 o 6 4 4 3236.26 3494.27 39.54 o 8 4 4 3188.73 3349.15 96.23 o 10 4 4 107.20 134.83 13.97 o -9 5 4 197.09 243.10 22.57 o -7 5 4 2398.07 2610.51 19.35 o -5 5 4 536.25 551.07 25.03 o -3 5 4 197.40 204.37 10.15 o -1 5 4 5157.73 6000.00 87.02 o 1 5 4 673.33 694.74 33.13 o 3 5 4 867.48 885.43 26.60 o 5 5 4 2645.79 2580.22 74.88 o 7 5 4 548.68 489.49 23.30 o 9 5 4 754.98 668.10 33.70 o -6 6 4 1030.13 1175.82 16.52 o -4 6 4 751.64 731.29 375.33 o -2 6 4 1050.63 1119.56 26.11 o 0 6 4 1280.17 1168.10 13.92 o 2 6 4 1168.03 1078.93 63.74 o 4 6 4 994.74 1134.46 198.61 o 6 6 4 604.74 314.01 163.69 o -13 1 5 1391.73 1377.80 25.64 o -11 1 5 3635.39 3625.78 65.01 o -9 1 5 7525.79 7441.40 81.75 o -7 1 5 8998.53 9508.46 82.16 o -5 1 5 9518.80 9978.53 179.63 o -3 1 5 21296.34 23052.10 451.61 o -1 1 5 71782.84 61856.02 952.93 o 1 1 5 5548.59 4699.05 50.90 o 3 1 5 11919.76 11315.06 94.64 o 5 1 5 26253.41 25630.52 159.98 o 7 1 5 5886.37 5352.64 71.97 o 9 1 5 6837.17 6586.59 75.63 o 11 1 5 2357.35 2210.20 55.86 o 13 1 5 2099.11 1878.56 62.01 o -14 2 5 39.52 65.75 14.68 o -12 2 5 13.83 25.74 6.22 o -10 2 5 2898.36 2951.24 55.59 o -8 2 5 39.16 60.72 5.55 o -6 2 5 179.84 235.19 6.44 o -4 2 5 5466.09 5686.59 93.82 o -2 2 5 899.84 713.83 14.08 o 0 2 5 1257.73 1115.99 33.13 o 2 2 5 1298.89 1332.31 12.48 o 4 2 5 12.87 9.25 3.89 o 6 2 5 3033.50 2997.46 31.26 o 8 2 5 16.69 77.00 13.86 o 10 2 5 19.62 58.05 7.15 o 12 2 5 617.69 667.92 14.92 o -13 3 5 655.85 663.92 26.14 o -11 3 5 3293.32 2749.24 207.92 o -9 3 5 4527.43 4526.68 52.09 o -7 3 5 3336.31 3577.13 93.91 o -5 3 5 9802.26 10219.31 275.81 o -3 3 5 4008.06 4107.78 83.93 o -1 3 5 2454.51 2276.62 51.39 o 1 3 5 11632.67 11581.02 212.51 o 3 3 5 6972.98 7071.59 116.34 o 5 3 5 3173.07 3417.37 29.36 o 7 3 5 3903.81 4453.38 53.49 o 9 3 5 1396.28 1543.89 17.49 o 11 3 5 1280.06 1440.19 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