#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216858.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_2216858_Fobs loop_ _publ_author_name 'Rong-Hua, Zeng' 'Han-Guo, Liu' _publ_section_title ; Poly[[triaquasesqui-\m~2~-oxalato-terbium(III)] methanol solvate] ; _journal_coeditor_code ZL2080 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2925 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.774 _cell_angle_gamma 90.000 _cell_length_a 10.8284 _cell_length_b 9.8002 _cell_length_c 9.8846 _exptl_crystal_F_000 716.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file zl2080Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.98 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 15969.88 15193.10 196.46 o 2 0 0 12712.61 12743.01 179.43 o 3 0 0 38843.52 36388.27 420.46 o 4 0 0 21.38 42.39 20.51 o 5 0 0 64506.07 62409.07 999.31 o 6 0 0 17217.87 17052.39 234.78 o 7 0 0 1580.59 1394.19 139.66 o 8 0 0 15946.15 15456.75 388.21 o 9 0 0 4064.40 3693.19 246.81 o 10 0 0 11691.33 10962.78 477.04 o 11 0 0 5454.81 4741.58 310.74 o 12 0 0 500.45 549.61 139.40 o 1 1 0 6124.77 6048.13 61.45 o 2 1 0 5289.10 5011.75 48.16 o 3 1 0 3077.46 3032.47 42.21 o 4 1 0 757.27 790.59 20.05 o 5 1 0 1803.59 1864.57 48.34 o 6 1 0 930.09 896.68 32.79 o 7 1 0 3636.10 3747.26 108.18 o 8 1 0 263.13 198.18 38.82 o 9 1 0 994.40 816.36 64.40 o 10 1 0 1465.99 1394.97 124.62 o 11 1 0 234.43 357.31 135.15 o 12 1 0 757.13 654.66 109.38 o 0 2 0 52879.18 51484.64 839.24 o 1 2 0 10039.12 9901.04 89.67 o 2 2 0 2458.31 3000.03 36.79 o 3 2 0 17849.41 17078.20 139.78 o 4 2 0 37.40 41.08 10.25 o 5 2 0 22691.95 22249.48 217.02 o 6 2 0 10048.00 10074.07 140.29 o 7 2 0 5152.33 5196.90 114.18 o 8 2 0 10401.37 9986.57 208.35 o 9 2 0 2223.69 2057.48 109.60 o 10 2 0 5336.91 5372.33 221.99 o 11 2 0 3929.70 3545.04 186.70 o 12 2 0 205.74 184.62 67.27 o 1 3 0 18205.26 18509.24 146.25 o 2 3 0 12485.42 12186.85 104.78 o 3 3 0 4968.55 4857.35 64.71 o 4 3 0 21047.65 20812.09 201.05 o 5 3 0 1122.29 1100.15 39.29 o 6 3 0 11082.11 11108.31 180.94 o 7 3 0 12442.56 12335.67 202.51 o 8 3 0 131.86 142.18 43.40 o 9 3 0 8197.14 7869.08 539.61 o 10 3 0 3292.86 3322.92 218.46 o 11 3 0 1027.41 1007.93 114.33 o 12 3 0 4838.00 4965.13 303.87 o 0 4 0 1765.70 1815.57 41.31 o 1 4 0 1862.32 1854.61 29.57 o 2 4 0 3007.70 2953.44 42.02 o 3 4 0 6178.85 6113.64 71.18 o 4 4 0 689.75 709.46 25.02 o 5 4 0 2306.85 2216.47 82.32 o 6 4 0 2081.31 2198.37 72.65 o 7 4 0 1519.22 1445.32 65.20 o 8 4 0 5085.81 5306.89 184.78 o 9 4 0 408.54 483.28 79.33 o 10 4 0 504.95 325.39 85.73 o 11 4 0 1092.62 902.07 111.23 o 12 4 0 2.48 -15.93 51.72 o 1 5 0 33650.06 33767.45 309.19 o 2 5 0 27582.08 27181.52 279.00 o 3 5 0 6488.48 6382.15 81.13 o 4 5 0 32996.92 32387.42 301.84 o 5 5 0 2597.48 2569.73 75.16 o 6 5 0 12250.81 12530.02 204.48 o 7 5 0 17650.77 17682.86 270.77 o 8 5 0 377.13 378.89 50.47 o 9 5 0 11633.20 11659.88 445.75 o 10 5 0 3824.25 4078.91 206.78 o 11 5 0 1262.41 1350.42 298.97 o 0 6 0 1632.32 1664.15 51.86 o 1 6 0 15.84 27.68 10.54 o 2 6 0 207.27 210.01 18.05 o 3 6 0 2405.32 2437.50 63.74 o 4 6 0 1972.04 2006.96 55.13 o 5 6 0 649.65 641.77 43.32 o 6 6 0 548.88 534.90 44.41 o 7 6 0 20.95 87.01 35.23 o 8 6 0 17.81 47.72 53.54 o 9 6 0 474.32 339.06 111.28 o 10 6 0 49.52 -25.93 61.61 o 11 6 0 52.01 161.53 87.67 o 1 7 0 15664.65 15482.34 198.42 o 2 7 0 11737.99 11786.36 178.39 o 3 7 0 2898.65 2947.05 95.99 o 4 7 0 8563.92 8441.19 160.33 o 5 7 0 987.35 1055.15 69.36 o 6 7 0 5401.60 5636.56 154.20 o 7 7 0 10767.24 10588.57 274.32 o 8 7 0 20.57 30.14 54.65 o 9 7 0 6458.37 6593.15 328.96 o 10 7 0 2296.08 2334.31 236.04 o 0 8 0 14549.36 15217.03 406.61 o 1 8 0 375.06 494.23 65.83 o 2 8 0 5369.07 5691.46 185.78 o 3 8 0 7928.21 8361.29 388.66 o 4 8 0 115.47 61.84 49.11 o 5 8 0 6200.76 6248.66 243.76 o 6 8 0 2581.43 2723.68 278.55 o 7 8 0 1172.74 1019.75 195.59 o 8 8 0 5398.48 4966.33 235.43 o 9 8 0 748.83 708.24 116.48 o 10 8 0 2456.95 2219.42 237.07 o 1 9 0 3933.66 4406.65 386.57 o 2 9 0 1820.24 1752.98 114.57 o 3 9 0 17.06 61.27 47.84 o 4 9 0 2715.37 2905.41 244.52 o 5 9 0 4.42 68.12 126.89 o 6 9 0 2959.33 3470.05 331.12 o 7 9 0 2152.46 1998.15 260.55 o 8 9 0 9.04 -106.76 106.76 o 9 9 0 1096.70 760.23 201.65 o 0 10 0 11381.28 11601.74 602.77 o 1 10 0 2087.16 2524.03 203.50 o 2 10 0 4121.44 4555.01 252.96 o 3 10 0 7782.79 7546.09 481.81 o 4 10 0 582.97 570.84 188.49 o 5 10 0 8321.02 8596.93 522.97 o 6 10 0 4774.17 4634.75 392.53 o 7 10 0 2070.63 2185.10 290.16 o 1 11 0 0.77 -81.11 81.11 o 2 11 0 69.93 -17.92 84.03 o 3 11 0 107.77 80.89 126.63 o 4 11 0 82.98 81.93 123.79 o 5 11 0 113.55 -22.19 133.47 o 6 11 0 283.71 459.17 196.49 o 0 12 0 6703.57 6273.91 477.04 o 1 12 0 876.26 918.56 164.81 o 2 12 0 2408.83 2687.75 349.31 o 3 12 0 5057.09 4963.61 434.85 o 4 12 0 85.08 47.41 137.47 o -13 1 1 2392.64 2163.99 168.36 o -12 1 1 6613.37 6366.50 261.55 o -11 1 1 386.88 510.66 89.61 o -10 1 1 13046.10 12543.08 359.18 o -9 1 1 5062.13 5108.86 138.23 o -8 1 1 2103.47 2006.97 133.75 o -7 1 1 24505.60 23671.14 415.01 o -6 1 1 2410.21 2414.04 48.26 o -5 1 1 30593.86 29829.04 251.86 o -4 1 1 27415.02 27195.20 218.54 o -3 1 1 216.47 241.39 11.62 o -2 1 1 44352.25 42168.59 330.11 o -1 1 1 37160.87 35607.48 312.08 o 0 1 1 27748.22 25763.31 229.52 o 1 1 1 38286.02 36929.86 327.63 o 2 1 1 2484.05 2482.32 33.60 o 3 1 1 41086.54 39696.12 284.41 o 4 1 1 28910.85 29344.55 256.43 o 5 1 1 782.24 859.45 30.06 o 6 1 1 20377.72 20090.98 237.50 o 7 1 1 1911.38 1961.47 103.68 o 8 1 1 6178.97 6159.26 156.87 o 9 1 1 20064.45 19440.51 484.19 o 10 1 1 259.82 330.67 112.12 o 11 1 1 7202.75 6622.55 267.21 o 12 1 1 4985.66 4697.82 232.91 o -13 2 1 1317.97 1123.35 132.72 o -12 2 1 314.74 213.69 73.56 o -11 2 1 4416.74 4413.07 236.75 o -10 2 1 825.23 1047.17 158.14 o -9 2 1 898.72 888.25 63.35 o -8 2 1 4773.69 4671.97 124.71 o -7 2 1 206.65 201.39 29.90 o -6 2 1 5953.26 6008.53 87.44 o -5 2 1 2152.49 2113.85 39.89 o -4 2 1 124.65 147.11 12.58 o -3 2 1 331.25 414.21 13.71 o -2 2 1 336.95 328.13 11.49 o -1 2 1 5593.79 6299.20 63.92 o 0 2 1 11241.76 10786.90 133.05 o 1 2 1 3253.60 3155.23 36.19 o 2 2 1 13380.26 13525.16 109.14 o 3 2 1 6434.72 6505.35 67.50 o 4 2 1 6394.20 6485.92 67.06 o 5 2 1 12064.34 12022.41 113.03 o 6 2 1 276.15 246.81 32.12 o 7 2 1 2558.94 2623.96 83.03 o 8 2 1 7848.68 7521.54 176.98 o 9 2 1 77.68 7.03 41.40 o 10 2 1 4109.08 4156.23 197.02 o 11 2 1 1349.79 1334.37 218.10 o 12 2 1 496.57 366.01 181.49 o -12 3 1 2498.98 2114.32 157.82 o -11 3 1 101.06 126.67 56.72 o -10 3 1 5315.64 5576.31 569.68 o -9 3 1 3501.93 3335.15 161.55 o -8 3 1 711.83 679.23 54.37 o -7 3 1 4866.65 4730.63 107.60 o -6 3 1 155.63 213.28 25.51 o -5 3 1 7392.25 7408.94 87.94 o -4 3 1 29546.14 28900.59 260.44 o -3 3 1 351.85 360.57 14.59 o -2 3 1 4293.23 4448.76 50.70 o -1 3 1 1775.49 1824.36 28.56 o 0 3 1 10687.56 10540.51 96.30 o 1 3 1 24178.98 24024.49 186.72 o 2 3 1 2301.40 2241.54 37.44 o 3 3 1 4486.13 4474.17 55.60 o 4 3 1 16519.49 16307.91 168.06 o 5 3 1 33.09 29.30 15.30 o 6 3 1 13321.36 13595.41 226.96 o 7 3 1 2401.98 2401.41 80.59 o 8 3 1 2477.98 2283.13 94.52 o 9 3 1 8165.87 7973.41 274.06 o 10 3 1 210.83 174.86 63.02 o 11 3 1 2138.16 1996.18 176.88 o 12 3 1 2229.94 2241.88 170.31 o -12 4 1 975.02 927.17 114.80 o -11 4 1 10400.01 10769.53 966.56 o -10 4 1 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229.52 248.98 18.96 o -1 5 1 275.71 325.14 18.52 o 0 5 1 212.34 228.58 14.81 o 1 5 1 1980.59 2023.73 39.25 o 2 5 1 41.32 35.68 12.82 o 3 5 1 1455.96 1501.25 37.48 o 4 5 1 233.20 182.80 21.73 o 5 5 1 28.64 17.19 21.45 o 6 5 1 39.44 49.65 26.90 o 7 5 1 9.95 18.06 25.96 o 8 5 1 235.36 300.92 65.13 o 9 5 1 17.08 75.82 47.54 o 10 5 1 144.53 131.54 56.57 o 11 5 1 13.31 64.69 56.25 o -11 6 1 7822.51 7519.57 419.11 o -10 6 1 1817.38 1854.75 207.27 o -9 6 1 3915.88 3867.61 196.60 o -8 6 1 12261.45 13177.69 820.71 o -7 6 1 637.12 593.18 57.17 o -6 6 1 14226.05 14302.74 231.93 o -5 6 1 9179.96 9487.45 190.74 o -4 6 1 3162.24 3029.83 83.09 o -3 6 1 28407.57 27838.79 362.21 o -2 6 1 2789.92 2840.26 59.07 o -1 6 1 7616.23 8126.66 104.47 o 0 6 1 15180.97 15679.83 156.50 o 1 6 1 381.64 401.62 21.90 o 2 6 1 33695.07 33426.73 295.90 o 3 6 1 9052.84 9059.45 124.53 o 4 6 1 2002.33 2117.20 65.91 o 5 6 1 10085.40 10219.01 181.34 o 6 6 1 58.63 45.09 26.73 o 7 6 1 12769.59 12831.92 249.83 o 8 6 1 9182.59 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430.79 173.85 o -5 10 1 845.13 1028.20 219.46 o -4 10 1 104.53 111.02 125.28 o -3 10 1 750.78 617.84 122.57 o -2 10 1 375.26 422.48 110.59 o -1 10 1 367.63 507.17 139.95 o 0 10 1 176.31 286.52 128.63 o 1 10 1 96.37 76.86 86.28 o 2 10 1 230.81 349.15 105.58 o 3 10 1 355.54 284.03 159.98 o 4 10 1 28.15 -80.89 103.34 o 5 10 1 343.54 328.03 161.98 o 6 10 1 3.90 76.12 137.08 o 7 10 1 195.13 -29.93 143.08 o -6 11 1 1229.49 1546.79 284.55 o -5 11 1 2651.82 2568.93 321.96 o -4 11 1 8140.14 8814.20 553.23 o -3 11 1 176.59 30.06 110.83 o -2 11 1 6320.00 6758.10 329.89 o -1 11 1 3811.64 4412.93 274.77 o 0 11 1 2068.26 2264.13 211.32 o 1 11 1 7112.76 7594.17 433.98 o 2 11 1 525.89 541.82 171.59 o 3 11 1 4770.19 5452.20 429.43 o 4 11 1 6027.92 6004.27 464.85 o 5 11 1 58.85 101.92 141.73 o -4 12 1 49.01 123.86 150.95 o -3 12 1 1089.32 934.60 235.26 o -2 12 1 11.64 87.08 98.07 o -1 12 1 950.56 1175.84 367.63 o 0 12 1 494.50 683.82 291.90 o 1 12 1 188.87 166.00 111.72 o 2 12 1 481.55 620.31 209.85 o 3 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