#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232025.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_2232025_Fobs loop_ _publ_author_name 'Di, Wen-Jing' 'Lan, Shao-Min' 'Zhang, Qun' 'Liang, Yun-Xiao' _publ_section_title ; Poly[[tetra-\m~3~-acetato-hexa-\m~2~-acetatodiaqua-\m~2~-oxalato-tetralanthanum(III)] dihydrate] ; _journal_coeditor_code QK2021 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1436 _journal_page_last m1437 _journal_volume 67 _journal_year 2011 _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 103.103 _cell_angle_gamma 90.000 _cell_length_a 9.4139 _cell_length_b 13.3101 _cell_length_c 16.0871 _exptl_crystal_F_000 1244.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file qk2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' la in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.25 _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 2 0 0 80988.85 78033.64 1009.07 o 3 0 0 48596.79 47285.94 598.08 o 4 0 0 41732.17 42511.14 566.96 o 5 0 0 4304.13 4063.55 95.70 o 6 0 0 118.43 201.70 38.28 o 7 0 0 53.37 110.71 63.61 o 8 0 0 656.42 622.59 99.32 o 9 0 0 16.61 62.10 50.19 o 2 1 0 2612.69 2639.14 29.70 o 3 1 0 3929.02 3871.92 77.54 o 4 1 0 5775.35 5298.16 62.57 o 5 1 0 7881.43 7427.11 90.94 o 6 1 0 1716.47 1676.91 54.76 o 7 1 0 4358.58 4347.84 89.86 o 8 1 0 1286.04 1324.24 98.88 o 9 1 0 0.63 17.41 31.21 o 10 1 0 45.77 1.55 62.05 o 0 2 0 25938.44 26793.58 349.72 o 1 2 0 12250.91 12253.20 205.60 o 2 2 0 11690.82 11498.23 88.64 o 3 2 0 3027.25 3011.31 53.20 o 4 2 0 4.26 24.41 14.14 o 5 2 0 3992.46 4157.20 70.78 o 6 2 0 7653.69 7445.03 108.54 o 7 2 0 891.69 948.32 55.43 o 8 2 0 2831.57 2740.41 99.01 o 9 2 0 2671.54 2863.68 149.30 o 1 3 0 2844.00 2892.05 38.11 o 2 3 0 25607.21 25260.28 246.00 o 3 3 0 63843.92 64610.08 641.64 o 4 3 0 49378.68 50297.74 535.50 o 5 3 0 18596.20 18979.59 239.94 o 6 3 0 11467.57 11200.68 284.01 o 7 3 0 2988.94 2881.62 117.76 o 8 3 0 1639.59 1714.21 104.34 o 9 3 0 195.14 95.22 97.50 o 10 3 0 384.90 323.71 147.71 o 0 4 0 12969.11 12986.46 190.54 o 1 4 0 88473.28 84323.03 958.66 o 2 4 0 42542.35 42361.79 401.09 o 3 4 0 45000.49 45214.15 490.06 o 4 4 0 34132.83 34673.08 338.63 o 5 4 0 15607.22 15447.33 171.32 o 6 4 0 6939.14 6697.84 107.14 o 7 4 0 3439.45 3179.79 82.45 o 8 4 0 5614.45 5610.10 122.62 o 9 4 0 1415.46 1569.88 80.00 o 10 4 0 1368.66 1525.97 104.04 o 1 5 0 4991.22 4981.17 61.36 o 2 5 0 8916.06 8733.34 150.72 o 3 5 0 3805.69 3763.06 100.88 o 4 5 0 1212.44 974.76 44.44 o 5 5 0 6114.49 5957.80 161.96 o 6 5 0 2886.26 3099.89 113.25 o 7 5 0 774.05 765.84 52.48 o 8 5 0 184.77 290.20 59.15 o 9 5 0 1052.44 1203.57 217.71 o 10 5 0 1622.27 1604.01 111.42 o 0 6 0 24943.52 25820.12 323.05 o 1 6 0 28079.64 29142.70 324.08 o 2 6 0 11244.46 10652.02 167.33 o 3 6 0 1582.26 1617.32 20.11 o 4 6 0 2.39 7.25 16.10 o 5 6 0 532.46 509.33 41.29 o 6 6 0 2825.62 2933.43 101.85 o 7 6 0 10581.92 10516.19 214.24 o 8 6 0 4829.23 4848.85 140.73 o 9 6 0 2832.39 2944.39 129.56 o 10 6 0 2005.38 2066.94 192.02 o 1 7 0 101.72 164.16 39.57 o 2 7 0 1285.71 1432.93 90.36 o 3 7 0 2006.58 2209.51 51.62 o 4 7 0 838.24 867.47 21.28 o 5 7 0 576.17 597.03 27.06 o 6 7 0 727.08 877.80 46.80 o 7 7 0 2929.36 2934.55 94.49 o 8 7 0 1054.72 1018.93 56.53 o 9 7 0 156.71 211.62 41.48 o 0 8 0 6118.77 6063.78 178.90 o 1 8 0 117.52 189.80 41.58 o 2 8 0 2053.76 1868.86 106.56 o 3 8 0 6554.14 6517.61 100.88 o 4 8 0 11423.23 10938.42 143.98 o 5 8 0 12467.47 12805.13 124.50 o 6 8 0 15895.04 16040.01 180.64 o 7 8 0 22060.25 21969.57 278.50 o 8 8 0 16116.56 16128.91 263.90 o 9 8 0 13147.66 13370.40 233.74 o 1 9 0 857.28 803.01 43.08 o 2 9 0 5684.19 5511.61 121.19 o 3 9 0 12001.32 11946.13 177.28 o 4 9 0 10068.28 10099.02 151.91 o 5 9 0 1729.02 1703.78 69.87 o 6 9 0 507.53 532.92 50.56 o 7 9 0 35.44 64.37 26.70 o 8 9 0 37.78 78.90 35.18 o 0 10 0 177.29 171.47 15.67 o 1 10 0 294.16 390.26 52.38 o 2 10 0 188.98 219.22 55.57 o 3 10 0 63.73 139.23 35.33 o 4 10 0 380.77 366.31 48.33 o 5 10 0 982.97 907.14 55.49 o 6 10 0 142.89 147.48 42.85 o 7 10 0 108.55 170.18 70.38 o 8 10 0 28.12 35.98 47.07 o 1 11 0 2577.87 2539.15 82.80 o 2 11 0 4101.88 3852.62 127.71 o 3 11 0 4270.61 4253.22 172.03 o 4 11 0 5209.79 5000.58 151.50 o 5 11 0 4807.46 4678.87 137.57 o 6 11 0 1258.23 1314.58 74.95 o 7 11 0 337.95 536.79 62.13 o 0 12 0 970.00 1014.95 37.54 o 1 12 0 2382.69 2299.73 126.08 o 2 12 0 2731.32 2796.07 105.79 o 3 12 0 6829.45 6873.82 154.08 o 4 12 0 9286.04 9102.61 166.72 o 5 12 0 9302.16 9084.99 178.52 o 6 12 0 9542.23 9360.53 228.52 o 7 12 0 8914.00 9075.59 206.26 o 1 13 0 1297.49 1247.55 80.49 o 2 13 0 858.61 868.90 69.38 o 3 13 0 293.33 394.23 63.62 o 4 13 0 540.49 635.51 60.15 o 5 13 0 454.71 538.87 65.80 o 6 13 0 454.37 571.55 67.20 o 0 14 0 9266.83 9326.38 251.33 o 1 14 0 7140.13 6899.50 195.06 o 2 14 0 4566.39 4375.53 128.90 o 3 14 0 1560.21 1648.37 95.97 o 4 14 0 11.54 19.92 43.96 o 5 14 0 778.82 784.75 118.29 o 1 15 0 972.65 992.92 83.66 o 2 15 0 1067.20 1069.14 56.60 o 3 15 0 863.28 864.82 60.27 o -10 1 1 7049.24 7671.10 351.73 o -9 1 1 8414.76 8370.02 164.19 o -8 1 1 12571.35 12241.56 263.61 o -7 1 1 9878.96 9599.82 157.83 o -6 1 1 6684.62 6782.89 98.93 o -5 1 1 542.32 609.99 38.48 o -4 1 1 5655.93 5358.51 81.95 o -3 1 1 2189.69 2291.47 33.62 o -2 1 1 1543.67 1735.79 24.74 o 1 1 1 147.46 184.56 6.39 o 2 1 1 75.31 109.98 34.16 o 3 1 1 1119.08 1322.53 39.36 o 4 1 1 4131.88 3796.26 51.96 o 5 1 1 10074.56 10012.90 186.46 o 6 1 1 14101.10 13803.02 220.04 o 7 1 1 10930.69 11173.30 172.82 o 8 1 1 5792.78 6037.14 122.72 o 9 1 1 1985.13 2201.63 101.48 o 10 1 1 0.33 -12.14 50.13 o -9 2 1 4828.79 4680.69 167.29 o -8 2 1 17980.84 17115.60 523.48 o -7 2 1 35597.47 35529.93 523.55 o -6 2 1 36788.16 35686.09 390.83 o -5 2 1 43373.25 42281.50 442.26 o -4 2 1 71210.46 70523.69 725.64 o -3 2 1 69991.87 69224.63 690.30 o -2 2 1 19656.14 19811.65 148.53 o -1 2 1 6941.26 6842.95 61.23 o 0 2 1 5840.68 6203.42 31.27 o 1 2 1 160.71 220.98 7.58 o 2 2 1 152.82 168.75 21.01 o 3 2 1 1707.22 1694.49 33.47 o 4 2 1 2114.21 1953.90 38.49 o 5 2 1 2356.37 2272.87 58.46 o 6 2 1 10539.76 10494.74 146.48 o 7 2 1 18379.05 18604.47 271.62 o 8 2 1 15979.06 15679.40 298.75 o 9 2 1 13288.18 12954.25 315.36 o 10 2 1 11927.72 12562.96 366.05 o -10 3 1 248.98 187.09 54.75 o -9 3 1 164.58 102.31 123.04 o -8 3 1 1855.85 1806.61 115.41 o -7 3 1 5602.77 5236.94 109.89 o -6 3 1 2204.55 2355.16 96.05 o -5 3 1 6985.12 6551.03 86.40 o -4 3 1 20884.86 21031.47 203.40 o -3 3 1 11449.01 11028.24 109.74 o -2 3 1 12395.57 12638.26 116.46 o -1 3 1 19519.12 19626.36 180.64 o 0 3 1 360.57 454.99 19.98 o 1 3 1 6400.85 6605.47 39.58 o 2 3 1 18.70 57.82 11.16 o 3 3 1 8995.97 9251.05 92.36 o 4 3 1 161.03 181.47 21.67 o 5 3 1 137.38 177.18 23.67 o 6 3 1 64.61 164.19 54.66 o 7 3 1 60.72 156.33 89.75 o 8 3 1 100.88 153.82 38.13 o 9 3 1 58.12 30.58 47.51 o 10 3 1 63.34 58.18 50.45 o -10 4 1 44.74 121.88 51.02 o -9 4 1 1578.39 1644.96 84.31 o -8 4 1 4234.03 4172.24 164.34 o -7 4 1 10315.38 9934.38 152.79 o -6 4 1 18219.95 18152.10 253.47 o -5 4 1 23580.43 23789.42 259.44 o -4 4 1 13908.97 14018.90 140.13 o -3 4 1 3000.08 3010.78 71.80 o -2 4 1 20.94 -1.54 13.29 o -1 4 1 5678.10 5787.26 61.75 o 0 4 1 10314.45 10247.83 81.65 o 1 4 1 15495.99 15299.36 102.42 o 2 4 1 11643.45 11427.17 84.07 o 3 4 1 28958.84 29759.46 258.86 o 4 4 1 17214.01 16840.64 175.64 o 5 4 1 2163.11 2228.38 52.48 o 6 4 1 117.96 175.66 29.48 o 7 4 1 1227.54 1300.95 88.05 o 8 4 1 2335.48 2240.92 82.13 o 9 4 1 3549.06 3795.17 115.92 o 10 4 1 2299.00 2499.94 152.05 o -10 5 1 5117.25 4998.08 148.61 o -9 5 1 5815.53 5739.47 151.10 o -8 5 1 5176.23 5110.18 121.53 o -7 5 1 5596.69 5533.40 111.86 o -6 5 1 1155.99 1231.34 50.25 o -5 5 1 484.64 549.36 38.60 o -4 5 1 63.74 118.18 33.50 o -3 5 1 1603.89 1692.99 41.20 o -2 5 1 6870.08 6999.78 86.41 o -1 5 1 6128.93 6488.74 45.79 o 0 5 1 1029.99 1126.92 32.41 o 1 5 1 2570.56 2848.94 56.51 o 2 5 1 210.60 264.49 38.47 o 3 5 1 3960.70 3871.88 72.90 o 4 5 1 8474.54 9026.61 99.19 o 5 5 1 9808.77 9589.17 166.19 o 6 5 1 7719.52 7744.57 122.31 o 7 5 1 5436.25 5241.96 118.92 o 8 5 1 3529.82 3510.98 120.94 o 9 5 1 618.86 576.52 119.70 o 10 5 1 129.94 67.76 36.80 o -10 6 1 580.05 357.39 134.71 o -9 6 1 1101.81 911.43 223.88 o -8 6 1 1222.93 1224.67 98.24 o -7 6 1 163.24 194.58 53.19 o -6 6 1 470.69 520.47 47.09 o -5 6 1 5761.63 5700.13 106.48 o -4 6 1 19698.82 19920.63 241.22 o -3 6 1 19176.96 18982.33 214.57 o -2 6 1 24514.95 24411.23 256.79 o -1 6 1 49773.96 51250.31 696.86 o 0 6 1 69703.57 72250.14 745.18 o 1 6 1 62852.56 62362.96 826.78 o 2 6 1 40355.33 40177.14 456.99 o 3 6 1 29959.82 30804.02 268.97 o 4 6 1 26502.30 26379.38 253.71 o 5 6 1 16915.37 16832.03 187.99 o 6 6 1 6414.07 6362.25 99.18 o 7 6 1 5512.31 5536.73 99.84 o 8 6 1 3699.60 3863.12 93.61 o 9 6 1 1115.42 1257.65 73.01 o -9 7 1 597.16 625.44 75.55 o -8 7 1 436.47 504.75 71.47 o -7 7 1 129.81 53.22 49.10 o -6 7 1 2960.41 2873.95 170.41 o -5 7 1 15506.29 15625.27 223.89 o -4 7 1 19977.67 19755.88 242.13 o -3 7 1 28830.11 28757.68 293.27 o -2 7 1 37356.62 36380.94 431.59 o -1 7 1 42472.16 42748.00 344.81 o 0 7 1 37785.19 36559.65 307.23 o 1 7 1 16255.80 16357.02 247.38 o 2 7 1 2167.92 2183.86 51.59 o 3 7 1 699.90 843.94 34.56 o 4 7 1 1517.07 1463.92 53.93 o 5 7 1 4476.59 4651.99 77.78 o 6 7 1 6055.19 6201.24 105.13 o 7 7 1 5361.34 5560.17 98.90 o 8 7 1 1551.82 1537.85 82.02 o 9 7 1 44.85 96.34 36.80 o -9 8 1 91.24 119.78 37.88 o -8 8 1 972.08 923.87 53.64 o -7 8 1 1329.47 1355.94 46.23 o -6 8 1 2869.15 2854.81 81.49 o -5 8 1 2816.73 2885.77 71.04 o -4 8 1 1005.64 1116.38 45.88 o -3 8 1 254.60 305.71 34.28 o -2 8 1 1.60 30.11 20.80 o -1 8 1 760.87 775.66 25.15 o 0 8 1 2746.67 2810.58 34.99 o 1 8 1 975.00 1067.14 42.04 o 2 8 1 4039.31 4003.56 96.51 o 3 8 1 2825.92 2822.23 61.61 o 4 8 1 3367.56 3495.36 78.97 o 5 8 1 1934.12 2065.92 43.84 o 6 8 1 703.22 805.71 43.26 o 7 8 1 75.22 81.05 33.81 o 8 8 1 198.34 284.22 39.83 o 9 8 1 363.29 410.84 49.43 o -9 9 1 0.25 -33.53 49.10 o -8 9 1 294.58 304.97 43.42 o -7 9 1 892.12 891.49 34.01 o -6 9 1 2040.88 1980.21 61.23 o -5 9 1 2901.39 2978.16 79.97 o -4 9 1 10357.72 10127.82 145.98 o -3 9 1 13990.86 13580.33 195.67 o -2 9 1 13540.47 13067.00 196.42 o -1 9 1 6391.69 6358.15 119.69 o 0 9 1 2613.67 2624.67 53.46 o 1 9 1 4461.42 4482.07 87.72 o 2 9 1 2475.46 2377.08 66.80 o 3 9 1 0.32 61.15 34.77 o 4 9 1 1560.43 1672.56 59.32 o 5 9 1 2348.72 2323.49 86.63 o 6 9 1 2301.34 2226.42 51.50 o 7 9 1 911.74 945.05 54.92 o 8 9 1 437.33 432.54 39.43 o -8 10 1 54.46 264.66 70.58 o -7 10 1 9.92 20.58 44.54 o -6 10 1 276.32 296.12 44.55 o -5 10 1 280.01 338.13 42.09 o -4 10 1 32.00 35.10 31.19 o -3 10 1 3652.91 3573.55 92.64 o -2 10 1 11295.20 11259.65 174.97 o -1 10 1 26805.69 26671.22 348.40 o 0 10 1 41247.75 40849.99 377.44 o 1 10 1 37763.30 37933.56 497.31 o 2 10 1 38461.68 38997.69 521.52 o 3 10 1 48906.63 48013.80 690.84 o 4 10 1 36394.53 35739.67 484.07 o 5 10 1 14357.58 13891.83 209.39 o 6 10 1 8145.77 8034.72 169.27 o 7 10 1 2799.20 2818.63 137.71 o 8 10 1 265.21 323.92 69.02 o -7 11 1 586.95 596.11 63.90 o -6 11 1 626.18 722.92 61.13 o -5 11 1 3297.25 3265.26 103.70 o -4 11 1 12577.19 12415.51 217.08 o -3 11 1 10062.48 9784.48 216.55 o -2 11 1 5163.77 5127.83 115.99 o -1 11 1 4984.32 5055.71 112.77 o 0 11 1 3333.93 3416.88 57.57 o 1 11 1 1792.23 1783.33 119.12 o 2 11 1 550.23 620.69 67.36 o 3 11 1 358.05 379.34 47.97 o 4 11 1 6.63 25.64 31.32 o 5 11 1 19.33 36.82 34.87 o 6 11 1 52.42 67.61 48.24 o 7 11 1 23.34 -42.61 42.61 o -7 12 1 2932.01 2971.89 118.48 o -6 12 1 6070.59 6214.82 166.20 o -5 12 1 4838.87 4890.31 147.92 o -4 12 1 1817.31 1921.61 94.83 o -3 12 1 464.48 520.37 56.14 o -2 12 1 20.84 35.23 32.79 o -1 12 1 633.29 638.61 68.44 o 0 12 1 2939.96 2884.79 37.23 o 1 12 1 4899.11 4803.25 80.13 o 2 12 1 7183.56 6842.08 149.66 o 3 12 1 1566.94 1529.07 177.21 o 4 12 1 758.51 757.68 62.94 o 5 12 1 630.33 700.13 61.14 o 6 12 1 0.53 30.35 42.84 o -6 13 1 2113.94 2206.40 112.12 o -5 13 1 4800.72 4833.70 143.11 o -4 13 1 6804.96 6721.07 151.60 o -3 13 1 15650.11 15231.68 277.52 o -2 13 1 15021.39 15185.47 292.44 o -1 13 1 10641.26 10586.30 206.14 o 0 13 1 8305.32 8003.32 161.65 o 1 13 1 3424.53 3311.56 165.78 o 2 13 1 92.57 71.71 28.71 o 3 13 1 469.23 441.23 76.59 o 4 13 1 990.57 984.43 82.34 o 5 13 1 3084.23 3047.75 111.60 o 6 13 1 4063.23 3912.15 133.89 o -5 14 1 3391.04 3184.41 122.10 o -4 14 1 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