#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/82/2218290.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_2218290_Fobs loop_ _publ_author_name 'Gu, Chang-Sheng' 'Hao, Xiao-Min' 'Song, Wen-Dong' 'Lin, Hai-Sheng' 'Ma, De-Yun' _publ_section_title ; Poly[aqua(\m~2~-oxalato)(4-oxidopyridinium)erbium(II)] ; _journal_coeditor_code ZL2097 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m649 _journal_page_last m650 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.213 _cell_angle_gamma 90.000 _cell_length_a 16.8649 _cell_length_b 11.1863 _cell_length_c 6.5152 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file zl2097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 368.02 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 0 375.14 208.10 11.08 o 6 0 0 56361.44 55079.73 1194.92 o 8 0 0 47433.11 46007.97 634.84 o 10 0 0 28031.58 28558.87 369.78 o 12 0 0 120.58 261.37 30.88 o 14 0 0 9883.16 10036.52 192.28 o 1 1 0 5014.40 5602.92 56.60 o 3 1 0 45862.07 34437.68 5256.79 o 5 1 0 28905.79 29080.97 292.67 o 7 1 0 6280.80 6372.96 66.69 o 9 1 0 11589.52 12139.89 119.45 o 11 1 0 24616.82 25300.78 235.89 o 13 1 0 19513.75 20137.11 194.21 o 15 1 0 2902.68 2962.71 50.49 o 17 1 0 1282.13 1450.73 52.59 o 0 2 0 135438.05 112161.64 1512.07 o 2 2 0 9902.42 10557.40 104.99 o 4 2 0 2661.08 2993.76 33.60 o 6 2 0 15717.14 15750.21 128.11 o 8 2 0 33955.56 33778.18 265.15 o 10 2 0 19918.23 20321.59 178.41 o 12 2 0 3.72 30.79 5.99 o 14 2 0 13227.31 13258.75 152.19 o 16 2 0 13608.58 13881.87 209.52 o 18 2 0 7183.62 7448.52 143.99 o 1 3 0 22953.09 23504.19 203.91 o 3 3 0 36992.59 35785.79 269.27 o 5 3 0 47712.54 45914.21 301.40 o 7 3 0 15679.46 16709.68 130.92 o 9 3 0 2059.89 2045.12 30.01 o 11 3 0 34347.02 34947.30 318.20 o 13 3 0 31896.55 32506.74 301.62 o 15 3 0 4351.93 4557.40 79.91 o 17 3 0 1020.65 1075.67 46.93 o 0 4 0 86551.14 78805.19 859.14 o 2 4 0 23852.90 23949.52 171.29 o 4 4 0 303.22 374.75 13.17 o 6 4 0 17107.04 17419.66 125.05 o 8 4 0 28212.61 27493.50 221.95 o 10 4 0 7502.95 7732.71 75.16 o 12 4 0 50.40 61.91 8.93 o 14 4 0 5030.68 5151.85 78.41 o 16 4 0 7611.56 7754.55 139.40 o 1 5 0 24640.58 26318.12 183.59 o 3 5 0 42004.38 41569.75 282.33 o 5 5 0 31607.38 31530.07 248.85 o 7 5 0 2782.39 2854.19 32.69 o 9 5 0 4528.60 4557.85 56.15 o 11 5 0 25512.91 25705.41 240.88 o 13 5 0 16839.94 16641.65 172.21 o 15 5 0 2086.12 2215.19 62.69 o 17 5 0 544.46 560.08 44.74 o 0 6 0 49813.46 48904.21 425.52 o 2 6 0 12303.28 12184.90 94.21 o 4 6 0 29.36 56.47 21.67 o 6 6 0 12210.79 12632.43 119.11 o 8 6 0 19517.84 19681.21 175.60 o 10 6 0 6083.83 6157.93 72.95 o 12 6 0 7.36 45.44 16.07 o 14 6 0 5813.01 6160.19 90.09 o 16 6 0 7576.36 7494.31 177.70 o 18 6 0 4745.88 5144.23 206.97 o 1 7 0 4524.86 4676.92 41.72 o 3 7 0 12325.37 12263.05 95.22 o 5 7 0 19091.62 18905.44 235.36 o 7 7 0 6462.73 6449.68 72.55 o 9 7 0 688.16 663.46 17.92 o 11 7 0 14365.67 14555.07 174.39 o 13 7 0 13674.75 13934.05 186.37 o 15 7 0 2823.86 2964.05 63.80 o 17 7 0 481.86 560.53 55.19 o 0 8 0 37781.83 37812.41 477.58 o 2 8 0 10767.23 10771.73 89.67 o 4 8 0 497.75 578.30 17.98 o 6 8 0 7316.07 7053.01 80.21 o 8 8 0 17946.81 17867.04 167.93 o 10 8 0 11785.10 11852.35 119.69 o 12 8 0 313.45 302.20 19.87 o 14 8 0 5048.65 5016.71 94.08 o 16 8 0 7383.24 7362.37 185.10 o 1 9 0 2309.15 2356.59 34.03 o 3 9 0 8268.86 8373.92 77.15 o 5 9 0 8203.01 7972.51 78.89 o 7 9 0 754.84 790.99 24.34 o 9 9 0 2292.31 2277.16 40.20 o 11 9 0 7069.89 6958.18 87.40 o 13 9 0 5243.68 5384.21 122.08 o 15 9 0 759.59 693.05 53.56 o 0 10 0 23968.19 23810.92 250.60 o 2 10 0 6286.91 6212.33 67.38 o 4 10 0 2.17 14.79 5.98 o 6 10 0 6430.75 6341.38 92.70 o 8 10 0 8744.26 8822.84 109.47 o 10 10 0 4454.62 4546.13 69.33 o 12 10 0 5.33 14.07 34.11 o 14 10 0 2135.25 1961.37 88.24 o 1 11 0 1948.02 1975.02 33.23 o 3 11 0 7856.41 7744.07 77.76 o 5 11 0 8869.90 8937.03 97.03 o 7 11 0 1857.51 1856.38 45.85 o 9 11 0 629.28 569.76 29.55 o 11 11 0 5077.96 5100.38 99.43 o 13 11 0 5495.74 5388.08 225.75 o 0 12 0 5701.29 5510.98 113.52 o 2 12 0 2016.36 2062.20 37.44 o 4 12 0 94.58 97.19 10.80 o 6 12 0 1829.61 1802.95 39.79 o 8 12 0 4148.27 4187.61 96.03 o 10 12 0 2662.22 2489.38 119.47 o 1 13 0 943.46 895.96 30.96 o 3 13 0 3389.19 3324.05 55.12 o 5 13 0 4179.73 4198.86 67.29 o 7 13 0 908.09 903.73 39.34 o 9 13 0 347.59 342.74 26.82 o 0 14 0 4444.68 4188.74 151.36 o 2 14 0 1719.63 1738.86 40.61 o 4 14 0 6.49 4.59 8.98 o -18 0 1 8176.69 9060.43 283.99 o -16 0 1 2849.91 2823.08 71.46 o -14 0 1 7401.00 7209.04 143.56 o -12 0 1 26122.53 27137.94 310.99 o -10 0 1 35838.72 37262.00 415.96 o -8 0 1 42978.06 45496.29 736.25 o -6 0 1 2835.93 2870.38 49.95 o -4 0 1 68672.39 67054.06 1421.80 o -2 0 1 106036.43 90838.13 3797.24 o 0 0 1 19535.01 20584.63 345.65 o 2 0 1 82.42 120.09 8.01 o 4 0 1 44327.18 45146.57 579.53 o 6 0 1 84367.16 80082.79 1131.08 o 8 0 1 12863.48 13211.08 200.94 o 10 0 1 1605.57 1688.90 31.51 o 12 0 1 7472.89 7937.40 227.16 o 14 0 1 21696.38 21784.27 521.73 o 16 0 1 7292.57 7379.76 237.74 o 18 0 1 115.93 102.69 36.87 o -19 1 1 261.74 294.77 49.59 o -17 1 1 3667.18 3765.37 79.89 o -15 1 1 13436.72 13880.17 177.76 o -13 1 1 5730.15 6035.59 60.58 o -11 1 1 827.36 869.03 15.25 o -9 1 1 8620.42 8281.09 69.16 o -7 1 1 28319.02 28151.13 241.00 o -5 1 1 19771.87 19943.46 175.56 o -3 1 1 2587.16 2773.12 33.82 o -1 1 1 43218.09 42496.07 403.89 o 1 1 1 63794.54 57835.21 790.90 o 3 1 1 24686.64 24819.11 229.61 o 5 1 1 333.83 450.24 19.45 o 7 1 1 14805.70 15243.90 126.44 o 9 1 1 24679.71 24164.68 220.65 o 11 1 1 7828.56 7672.94 148.16 o 13 1 1 246.98 266.03 15.79 o 15 1 1 6694.22 6927.36 105.84 o 17 1 1 10610.52 10908.09 186.74 o -20 2 1 8585.10 8962.48 294.29 o -18 2 1 9606.34 9836.90 200.91 o -16 2 1 4275.61 4205.63 73.21 o -14 2 1 4983.40 4938.81 89.27 o -12 2 1 28385.92 28962.84 246.77 o -10 2 1 17470.54 18024.33 140.88 o -8 2 1 9240.09 10283.41 84.02 o -6 2 1 8143.91 8141.93 70.32 o -4 2 1 13026.41 13113.51 120.55 o -2 2 1 16284.14 16355.95 176.73 o 0 2 1 306.71 318.66 15.31 o 2 2 1 587.96 565.12 10.74 o 4 2 1 15622.73 15506.33 127.99 o 6 2 1 53251.66 52904.97 518.43 o 8 2 1 10219.49 10404.67 111.80 o 10 2 1 2200.03 2290.78 41.28 o 12 2 1 18395.04 18322.10 206.78 o 14 2 1 26309.51 25909.13 307.65 o 16 2 1 4666.35 4667.53 83.91 o 18 2 1 666.24 678.03 70.24 o -19 3 1 125.51 139.11 39.13 o -17 3 1 5753.60 5991.83 116.44 o -15 3 1 23621.48 23019.27 327.81 o -13 3 1 6468.60 6769.56 87.38 o -11 3 1 264.72 316.42 13.52 o -9 3 1 17009.92 17007.76 134.47 o -7 3 1 47604.99 47072.24 309.05 o -5 3 1 30042.16 29756.06 209.49 o -3 3 1 228.16 286.83 8.05 o -1 3 1 22110.77 22319.19 192.91 o 1 3 1 36062.73 35249.59 318.83 o 3 3 1 59181.93 57533.66 395.18 o 5 3 1 11488.52 12481.07 94.33 o 7 3 1 6740.17 6625.86 60.21 o 9 3 1 33214.47 32884.19 303.51 o 11 3 1 11768.20 11931.52 140.25 o 13 3 1 2988.72 3004.08 54.67 o 15 3 1 5552.89 5711.81 97.39 o 17 3 1 11028.47 10945.90 311.82 o -20 4 1 6254.07 6498.26 245.54 o -18 4 1 4785.37 4858.77 193.51 o -16 4 1 1141.45 1155.87 43.28 o -14 4 1 3138.86 3017.12 50.80 o -12 4 1 25177.38 25581.38 290.48 o -10 4 1 13146.46 13257.14 116.67 o -8 4 1 7605.54 7743.94 71.00 o -6 4 1 6493.68 6706.36 68.06 o -4 4 1 16827.94 16349.64 113.63 o -2 4 1 40805.78 39780.70 315.31 o 0 4 1 2687.36 2496.94 45.71 o 2 4 1 9297.66 9478.51 77.47 o 4 4 1 19839.70 19208.72 132.67 o 6 4 1 32886.55 32170.80 236.86 o 8 4 1 3489.28 3647.33 46.08 o 10 4 1 1312.49 1361.08 24.73 o 12 4 1 13417.01 13888.29 146.87 o 14 4 1 13006.72 13633.57 165.63 o 16 4 1 2708.20 2850.62 110.09 o 18 4 1 252.55 354.23 57.91 o -19 5 1 127.20 106.77 38.34 o -17 5 1 3361.55 3355.18 101.94 o -15 5 1 14818.99 14898.09 175.33 o -13 5 1 4233.60 4275.33 66.79 o -11 5 1 465.49 487.51 15.92 o -9 5 1 5036.55 4859.95 54.30 o -7 5 1 34789.66 34512.21 258.54 o -5 5 1 38313.07 38706.10 362.26 o -3 5 1 993.03 1143.91 16.02 o -1 5 1 26948.33 27574.80 205.59 o 1 5 1 45046.14 45372.67 283.88 o 3 5 1 37042.50 37678.27 277.50 o 5 5 1 377.56 389.01 11.92 o 7 5 1 13593.00 13516.27 116.31 o 9 5 1 22742.58 22823.62 223.72 o 11 5 1 3982.87 4112.67 60.36 o 13 5 1 1578.24 1566.11 36.78 o 15 5 1 3709.99 3897.83 104.28 o 17 5 1 7925.67 8221.45 277.43 o -18 6 1 5178.55 5188.46 210.59 o -16 6 1 1681.92 1717.00 59.00 o -14 6 1 1741.53 1783.79 40.81 o -12 6 1 15486.21 15270.20 178.58 o -10 6 1 11521.07 11430.20 110.57 o -8 6 1 5476.81 5620.41 63.33 o -6 6 1 3382.21 3338.30 40.08 o -4 6 1 13063.68 12640.07 93.28 o -2 6 1 22410.67 22008.66 143.75 o 0 6 1 1639.73 1573.84 22.19 o 2 6 1 4634.23 4755.50 53.28 o 4 6 1 16336.82 16316.07 188.14 o 6 6 1 23342.75 23078.19 189.10 o 8 6 1 3116.77 3177.35 42.22 o 10 6 1 1905.48 1888.17 38.54 o 12 6 1 11633.25 11831.08 141.02 o 14 6 1 12031.49 12128.77 183.03 o 16 6 1 2479.48 2371.13 145.45 o -17 7 1 3955.71 3985.86 179.15 o -15 7 1 12546.09 12508.36 182.75 o -13 7 1 3747.18 3754.74 77.25 o -11 7 1 849.50 862.32 23.09 o -9 7 1 10171.49 9980.69 101.80 o -7 7 1 21306.97 20992.34 188.71 o -5 7 1 8759.50 8729.00 76.71 o -3 7 1 0.43 13.32 6.99 o -1 7 1 12247.14 12451.55 88.30 o 1 7 1 18950.28 18624.40 184.06 o 3 7 1 16599.54 16770.08 139.31 o 5 7 1 1924.49 1884.57 34.36 o 7 7 1 4690.97 4575.20 65.83 o 9 7 1 15123.01 15012.58 162.78 o 11 7 1 6700.21 6603.92 89.57 o 13 7 1 774.86 793.36 36.15 o 15 7 1 3687.24 3725.00 127.43 o -16 8 1 1860.11 1825.88 80.28 o -14 8 1 2931.96 3001.10 61.07 o -12 8 1 13883.50 13559.34 169.85 o -10 8 1 13932.87 13655.49 134.65 o -8 8 1 4244.21 4200.34 56.33 o -6 8 1 2897.80 2974.23 36.29 o -4 8 1 15087.28 15345.01 125.13 o -2 8 1 17367.86 17780.92 144.69 o 0 8 1 3594.93 3654.38 40.01 o 2 8 1 190.11 214.14 12.45 o 4 8 1 11147.78 11207.28 102.72 o 6 8 1 20987.79 20377.48 202.06 o 8 8 1 6919.74 6790.34 92.63 o 10 8 1 506.33 545.21 45.48 o 12 8 1 6365.68 6390.63 100.02 o 14 8 1 11243.65 11343.66 200.45 o -15 9 1 4704.12 4485.89 145.50 o -13 9 1 2762.72 2900.46 62.10 o -11 9 1 43.51 30.62 7.81 o -9 9 1 3050.77 3146.49 49.09 o -7 9 1 9474.43 9499.70 104.01 o -5 9 1 4748.88 4768.81 58.39 o -3 9 1 12.50 68.28 35.20 o -1 9 1 9446.20 9588.79 77.81 o 1 9 1 13654.16 13791.09 178.83 o 3 9 1 4906.10 4779.93 72.02 o 5 9 1 113.12 144.39 16.47 o 7 9 1 6187.28 6243.59 90.95 o 9 9 1 8668.90 8688.44 113.92 o 11 9 1 2667.13 2609.61 65.52 o 13 9 1 4.29 39.51 17.08 o -14 10 1 1363.31 1292.40 70.19 o -12 10 1 5804.05 5837.65 101.50 o -10 10 1 7262.12 7130.28 87.73 o -8 10 1 3397.32 3430.44 57.79 o -6 10 1 1003.07 994.54 23.49 o -4 10 1 10523.21 10715.16 109.58 o -2 10 1 13324.99 13328.24 122.69 o 0 10 1 1955.59 1927.49 33.95 o 2 10 1 1122.33 1155.87 27.56 o 4 10 1 10160.04 10243.99 91.17 o 6 10 1 10242.49 10244.17 132.16 o 8 10 1 1682.79 1649.50 41.44 o 10 10 1 914.70 851.92 30.18 o 12 10 1 3139.16 3278.85 116.17 o -13 11 1 2229.32 2105.83 121.19 o -11 11 1 37.32 28.52 13.81 o -9 11 1 3502.70 3562.69 81.03 o -7 11 1 9182.69 9355.80 161.75 o -5 11 1 5446.27 5515.47 70.01 o -3 11 1 182.06 157.58 12.27 o -1 11 1 4950.20 4897.88 71.83 o 1 11 1 10171.11 10015.01 101.76 o 3 11 1 6734.12 6638.10 69.78 o 5 11 1 300.46 298.01 18.61 o 7 11 1 2179.10 2201.91 67.21 o 9 11 1 6071.45 6049.76 116.05 o 11 11 1 2993.54 3071.37 113.52 o -12 12 1 4148.09 4146.51 104.95 o -10 12 1 3102.71 3197.58 81.15 o -8 12 1 420.23 436.57 25.24 o -6 12 1 1266.06 1305.38 29.38 o -4 12 1 3746.23 3789.43 54.35 o -2 12 1 3653.49 3728.66 57.07 o 0 12 1 352.33 340.82 18.35 o 2 12 1 488.86 523.83 18.54 o 4 12 1 3725.36 3677.83 63.88 o 6 12 1 4582.55 4503.54 103.58 o 8 12 1 1186.70 1134.98 62.96 o 10 12 1 494.43 463.05 27.59 o -9 13 1 1789.79 1853.54 63.07 o -7 13 1 4599.34 4637.48 76.36 o -5 13 1 2293.44 2386.39 42.72 o -3 13 1 12.19 6.11 8.19 o -1 13 1 2194.20 2116.81 52.61 o 1 13 1 4098.60 4043.46 68.36 o 3 13 1 3269.81 3285.36 53.85 o 5 13 1 137.73 98.85 15.76 o 7 13 1 1409.66 1350.45 51.85 o -4 14 1 2714.87 2716.79 50.83 o -2 14 1 3467.83 3394.01 64.98 o 0 14 1 484.83 485.53 26.09 o 2 14 1 443.83 465.56 22.32 o -20 0 2 5512.54 5861.63 224.96 o -18 0 2 108.33 156.39 36.98 o -16 0 2 7342.49 7166.93 153.53 o -14 0 2 20014.34 19490.08 343.12 o -12 0 2 18499.26 18407.28 407.55 o -10 0 2 816.41 891.33 28.94 o -8 0 2 13284.34 13891.18 223.37 o -6 0 2 93248.27 93184.52 918.35 o -4 0 2 39930.44 41584.07 546.12 o -2 0 2 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