#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212050.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_2212050_Fobs loop_ _publ_author_name 'Lu, Hui' 'Fu, Yun-Long' 'Yang, Jun-Ying' 'Ng, Seik Weng' _publ_section_title ; Tetrasodium(I) pentaoxalatodilanthanate(III) dihydrate ; _journal_coeditor_code BT2225 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m316 _journal_page_last m318 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.943 _cell_angle_gamma 90.000 _cell_length_a 7.8410 _cell_length_b 11.6990 _cell_length_c 12.0084 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt2225Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 287.56 255.63 17.69 o 4 0 0 67760.93 67509.93 1209.08 o 6 0 0 1209.43 1104.73 69.16 o 8 0 0 10783.35 11461.61 314.34 o 10 0 0 151.66 113.33 34.16 o 2 1 0 14290.14 14972.95 147.34 o 3 1 0 1149.43 1109.18 27.96 o 4 1 0 3282.49 3599.12 79.55 o 5 1 0 721.26 677.62 34.37 o 6 1 0 14749.84 14752.38 242.28 o 7 1 0 190.12 210.89 26.62 o 8 1 0 591.80 554.31 39.83 o 9 1 0 1355.50 1243.76 63.56 o 0 2 0 51265.27 44712.59 788.05 o 1 2 0 4760.61 4833.40 47.42 o 2 2 0 40.67 35.30 5.77 o 3 2 0 1382.29 1302.47 56.43 o 4 2 0 26458.84 26987.38 376.88 o 5 2 0 2348.75 2223.51 65.22 o 6 2 0 1101.35 1191.64 50.41 o 7 2 0 3115.75 3237.10 94.18 o 8 2 0 5534.72 5240.61 134.74 o 9 2 0 1175.96 1052.99 58.76 o 1 3 0 5529.08 5755.76 65.53 o 2 3 0 6913.24 7529.89 76.91 o 3 3 0 11233.15 12165.47 116.44 o 4 3 0 30.88 27.25 6.63 o 7 3 0 2636.53 2769.10 94.38 o 8 3 0 64.67 70.32 17.20 o 9 3 0 2780.35 2974.57 104.16 o 0 4 0 6167.00 6241.06 146.36 o 1 4 0 6212.98 5764.67 69.48 o 2 4 0 173.06 209.22 10.74 o 3 4 0 23636.73 24139.72 213.77 o 4 4 0 1.54 3.27 10.80 o 5 4 0 4283.90 3889.77 65.97 o 6 4 0 22.38 25.93 8.22 o 7 4 0 4816.19 4703.36 264.51 o 8 4 0 254.53 339.89 52.03 o 1 5 0 15058.94 15727.28 163.17 o 2 5 0 6187.27 6346.83 80.36 o 3 5 0 3360.52 3250.06 46.15 o 4 5 0 653.26 663.02 19.48 o 5 5 0 1800.41 1864.09 43.00 o 6 5 0 1946.03 1935.94 56.19 o 7 5 0 82.06 145.07 23.34 o 8 5 0 94.05 71.30 17.09 o 9 5 0 3000.87 3395.89 168.07 o 0 6 0 10235.64 9994.99 230.02 o 1 6 0 2699.75 2550.85 45.35 o 2 6 0 44.51 53.41 6.00 o 3 6 0 10601.88 11146.24 100.53 o 4 6 0 7640.60 7515.75 119.01 o 5 6 0 2209.55 2305.54 59.89 o 6 6 0 11.83 24.59 8.93 o 7 6 0 2346.52 2329.89 83.34 o 8 6 0 4438.30 4038.24 176.87 o 9 6 0 507.06 434.87 65.69 o 1 7 0 158.52 197.80 25.45 o 2 7 0 19978.04 20078.63 212.83 o 3 7 0 204.24 208.69 12.70 o 4 7 0 0.89 9.02 8.32 o 5 7 0 49.82 82.64 17.80 o 6 7 0 8367.29 8572.87 144.80 o 7 7 0 21.12 33.52 22.74 o 8 7 0 544.41 616.70 64.85 o 1 8 0 49.66 62.54 9.53 o 2 8 0 123.60 167.75 14.44 o 3 8 0 249.97 241.26 14.14 o 4 8 0 22809.68 22880.90 234.39 o 5 8 0 16.88 20.41 8.93 o 6 8 0 7.41 18.34 18.39 o 7 8 0 1.35 11.03 10.78 o 8 8 0 7498.68 7725.64 270.17 o 1 9 0 1113.27 1080.72 33.44 o 2 9 0 7699.58 7985.81 111.68 o 3 9 0 1549.58 1353.64 58.94 o 4 9 0 3271.39 3282.64 64.94 o 5 9 0 1541.58 1624.18 70.56 o 6 9 0 5646.95 5342.99 145.07 o 7 9 0 841.46 848.91 55.36 o 8 9 0 784.69 860.58 81.98 o 1 10 0 3188.71 3127.26 141.34 o 2 10 0 11.62 18.41 6.81 o 3 10 0 3859.40 3891.00 111.73 o 4 10 0 5669.36 5631.10 228.34 o 5 10 0 2014.37 2116.80 84.74 o 6 10 0 64.76 74.07 18.01 o 7 10 0 1950.15 2002.23 89.22 o 1 11 0 5341.56 5157.77 89.90 o 2 11 0 939.36 970.73 52.37 o 3 11 0 4161.72 4433.80 125.65 o 4 11 0 3.81 14.99 9.34 o 5 11 0 3268.88 3123.92 109.00 o 6 11 0 355.20 391.69 45.34 o 0 12 0 0.70 8.99 7.96 o 1 12 0 2845.54 2957.60 78.19 o 2 12 0 186.63 223.59 30.36 o 3 12 0 1294.08 1391.18 67.92 o 4 12 0 19.07 51.84 15.74 o 5 12 0 1705.12 1829.95 84.91 o 6 12 0 25.76 71.87 28.92 o 1 13 0 2709.56 2685.14 137.47 o 2 13 0 2255.03 2441.56 93.61 o 3 13 0 2933.16 3047.33 108.47 o 4 13 0 42.28 53.99 15.62 o 5 13 0 3217.64 3520.73 174.44 o 0 14 0 3997.22 4518.22 188.29 o 1 14 0 1086.34 994.59 82.73 o 2 14 0 18.48 31.63 19.18 o 3 14 0 1425.06 1515.09 113.70 o 1 15 0 244.15 359.26 59.52 o -9 0 1 220.98 291.69 49.50 o -7 0 1 11358.22 12202.31 317.62 o -5 0 1 2866.50 3200.21 114.26 o -3 0 1 96822.52 93572.25 1775.06 o -1 0 1 6145.36 6472.02 129.05 o 1 0 1 59268.98 50117.71 2010.51 o 3 0 1 4577.50 4948.18 72.97 o 5 0 1 17553.02 16953.27 267.61 o 7 0 1 96.00 101.54 27.14 o 9 0 1 7606.16 7689.05 250.33 o -10 1 1 242.93 258.85 36.36 o -9 1 1 3690.73 4230.09 127.05 o -8 1 1 537.42 498.37 39.49 o -7 1 1 180.23 227.61 38.88 o -6 1 1 729.71 762.38 40.53 o -5 1 1 3955.97 4554.84 101.43 o -4 1 1 3577.84 3804.39 82.08 o -3 1 1 87.89 60.08 11.07 o -2 1 1 1876.34 1919.66 41.95 o -1 1 1 24734.69 25063.66 312.63 o 0 1 1 3508.29 3691.21 46.55 o 2 1 1 3465.59 3605.92 46.28 o 3 1 1 9895.88 10042.60 99.81 o 4 1 1 883.71 836.62 24.43 o 5 1 1 2150.16 1850.67 67.58 o 6 1 1 2368.96 2016.08 66.41 o 7 1 1 1009.42 1013.73 49.32 o 8 1 1 66.22 66.42 16.12 o 9 1 1 1828.91 1765.33 75.76 o -10 2 1 2866.63 3091.10 158.06 o -9 2 1 124.99 83.76 20.82 o -8 2 1 4257.63 4015.51 115.34 o -7 2 1 18070.81 18236.31 300.13 o -6 2 1 2238.93 2237.55 71.64 o -5 2 1 824.19 786.47 37.89 o -4 2 1 23541.03 24787.77 345.75 o -3 2 1 15234.70 15779.32 186.69 o -2 2 1 2703.07 2560.98 35.66 o 0 2 1 19409.68 19981.77 184.07 o 1 2 1 172.58 178.90 8.68 o 2 2 1 2139.13 2068.41 26.25 o 3 2 1 1451.87 1515.16 27.35 o 4 2 1 8892.96 9069.92 120.34 o 5 2 1 6581.57 6342.97 104.68 o 6 2 1 326.35 295.31 28.06 o 7 2 1 14.88 19.71 24.57 o 8 2 1 4886.58 4575.68 178.37 o 9 2 1 1414.42 1172.40 136.07 o -9 3 1 636.25 715.55 52.41 o -8 3 1 3487.65 3608.27 108.56 o -7 3 1 65.01 67.38 33.50 o -6 3 1 14494.56 14644.82 244.32 o -5 3 1 134.22 218.74 22.84 o -4 3 1 6257.86 6255.95 97.55 o -3 3 1 192.75 205.91 11.67 o -2 3 1 17376.59 17632.29 149.57 o 0 3 1 328.60 285.33 12.26 o 1 3 1 937.68 1050.64 19.63 o 2 3 1 44875.59 44438.16 368.95 o 3 3 1 4466.21 4655.05 54.17 o 4 3 1 3272.65 3373.50 55.27 o 5 3 1 346.51 321.65 18.07 o 6 3 1 18658.05 18093.36 477.74 o 7 3 1 1651.68 1787.28 67.15 o 8 3 1 477.08 492.12 38.51 o 9 3 1 257.30 152.31 25.06 o -9 4 1 8.00 22.29 10.37 o -8 4 1 4692.40 4929.77 134.20 o -7 4 1 298.01 285.10 38.37 o -6 4 1 8718.25 8771.67 170.62 o -5 4 1 69.90 76.01 10.23 o -4 4 1 17726.17 16969.17 182.32 o -3 4 1 479.12 440.58 37.25 o -2 4 1 10468.21 10393.02 114.62 o -1 4 1 1343.07 1429.28 32.24 o 0 4 1 57917.70 55088.75 503.19 o 1 4 1 445.86 460.18 14.68 o 2 4 1 8408.77 8257.21 72.37 o 3 4 1 413.61 403.00 13.06 o 4 4 1 16752.24 16691.17 158.75 o 5 4 1 339.85 475.01 21.01 o 6 4 1 1693.40 1565.15 43.39 o 7 4 1 449.84 424.13 58.44 o 8 4 1 5525.11 5371.88 136.16 o 9 4 1 3.30 24.05 18.44 o -9 5 1 891.96 761.64 50.59 o -8 5 1 1402.87 1541.66 102.47 o -7 5 1 323.50 264.65 44.54 o -3 5 1 234.35 231.05 15.95 o -2 5 1 28953.80 29415.99 299.09 o -1 5 1 782.50 706.67 23.85 o 0 5 1 3439.98 3382.81 50.86 o 1 5 1 3405.63 3623.49 52.52 o 2 5 1 28885.35 30030.93 226.76 o 3 5 1 2751.25 2692.59 39.69 o 4 5 1 606.41 640.61 22.66 o 5 5 1 210.22 277.61 17.64 o 6 5 1 15330.60 15301.14 217.29 o 7 5 1 1781.62 1735.04 55.80 o 8 5 1 172.43 225.81 44.64 o 9 5 1 257.13 321.83 56.62 o -9 6 1 173.39 196.73 31.19 o -8 6 1 2376.78 2358.03 88.02 o -7 6 1 2118.84 2091.09 77.50 o -6 6 1 3862.04 3672.40 84.01 o -5 6 1 120.95 153.07 17.98 o -4 6 1 10120.35 10142.04 243.56 o -3 6 1 6083.77 6242.24 74.05 o -2 6 1 2960.67 3019.12 51.85 o -1 6 1 381.85 299.57 14.52 o 0 6 1 22042.85 22150.39 225.14 o 1 6 1 10627.06 11025.16 125.60 o 2 6 1 4143.85 4153.92 54.84 o 3 6 1 524.45 556.71 17.60 o 4 6 1 3245.00 3212.64 67.81 o 5 6 1 3946.45 3874.93 80.52 o 6 6 1 49.83 81.05 23.67 o 7 6 1 1263.20 1363.95 64.24 o 8 6 1 2253.55 2127.11 124.37 o -8 7 1 255.00 286.10 34.27 o -7 7 1 239.28 228.48 24.72 o -6 7 1 1428.41 1443.39 51.25 o -5 7 1 6237.48 6203.94 128.05 o -4 7 1 84.19 119.66 11.42 o -3 7 1 3677.46 3876.04 86.03 o -2 7 1 156.83 131.76 12.57 o -1 7 1 9400.90 9116.93 114.19 o 0 7 1 786.34 876.60 32.61 o 1 7 1 14.86 27.21 6.27 o 2 7 1 1880.36 1875.09 33.96 o 3 7 1 6108.80 6102.72 81.38 o 4 7 1 67.26 52.08 11.19 o 5 7 1 427.43 489.16 27.14 o 6 7 1 2559.43 2649.38 91.15 o 7 7 1 5008.52 4973.80 138.13 o 8 7 1 0.92 1.51 13.90 o -8 8 1 2.14 10.86 18.15 o -7 8 1 8158.76 8683.66 157.05 o -6 8 1 149.23 122.16 18.18 o -5 8 1 2067.02 1985.38 59.10 o 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12 1 119.87 151.60 27.12 o 4 12 1 5113.01 5067.90 147.07 o 5 12 1 10.46 46.03 14.56 o -5 13 1 1378.62 1487.28 79.03 o -4 13 1 1816.42 2167.19 114.82 o -3 13 1 92.01 135.23 34.81 o -2 13 1 4056.67 3817.57 170.04 o 0 13 1 2280.52 2305.56 69.88 o 1 13 1 159.82 198.41 30.30 o 2 13 1 5048.21 5292.15 148.91 o 3 13 1 1425.31 1458.98 138.59 o 4 13 1 1126.31 1249.89 70.94 o 5 13 1 274.47 308.07 58.02 o -3 14 1 2611.99 2935.19 159.74 o -2 14 1 1061.34 1237.62 96.20 o -1 14 1 119.38 5.80 11.23 o 0 14 1 2617.43 607.16 63.82 o 1 14 1 3793.54 4047.97 186.04 o 2 14 1 417.91 447.20 45.36 o 3 14 1 171.55 215.75 34.40 o -1 15 1 3778.70 3117.96 157.40 o 0 15 1 47.89 1.12 12.63 o 1 15 1 1061.96 1257.74 100.60 o -10 0 2 4286.71 4385.71 195.96 o -8 0 2 1824.81 2070.96 115.11 o -6 0 2 5831.26 6266.42 189.04 o -4 0 2 11544.22 12647.85 277.66 o -2 0 2 37585.15 38240.57 685.39 o 0 0 2 19528.53 19995.64 262.11 o 2 0 2 26937.09 26274.43 288.67 o 6 0 2 12507.78 12426.10 222.63 o 8 0 2 3359.41 3485.08 144.49 o -10 1 2 88.41 129.27 25.88 o -9 1 2 561.60 611.84 45.52 o -8 1 2 9624.09 10286.69 303.02 o -7 1 2 9.28 13.95 10.16 o -6 1 2 1062.18 1131.57 50.09 o -5 1 2 517.93 540.57 31.06 o -4 1 2 31414.95 32905.94 442.76 o -3 1 2 90.78 108.97 13.02 o -2 1 2 7848.62 7922.19 177.52 o -1 1 2 3146.30 3456.02 56.55 o 0 1 2 18658.73 18071.66 352.24 o 1 1 2 1329.28 1240.24 46.60 o 2 1 2 16129.45 15550.10 138.87 o 3 1 2 530.34 588.65 16.21 o 4 1 2 3619.94 3484.00 50.21 o 5 1 2 6.88 7.13 5.12 o 6 1 2 7505.76 7196.97 120.26 o 9 1 2 0.85 5.40 7.41 o -10 2 2 7278.48 7692.70 275.69 o -9 2 2 301.74 267.45 40.10 o -8 2 2 864.47 872.93 50.69 o -7 2 2 10726.09 11159.60 422.38 o -6 2 2 9117.45 9143.47 174.09 o -5 2 2 541.68 545.96 32.53 o -4 2 2 2793.01 2884.58 70.89 o -3 2 2 14353.48 14928.01 216.27 o -2 2 2 5394.06 5187.98 67.84 o -1 2 2 2955.16 3152.98 46.41 o 0 2 2 159.27 164.83 31.04 o 1 2 2 4575.47 4670.53 68.96 o 3 2 2 525.55 504.10 16.89 o 4 2 2 807.46 737.69 23.13 o 6 2 2 2723.82 2560.11 111.27 o 7 2 2 182.97 223.85 36.26 o 8 2 2 1842.84 1541.81 65.40 o 9 2 2 2625.89 2734.88 95.92 o -9 3 2 4342.07 4645.76 134.92 o -8 3 2 555.48 544.40 41.93 o -7 3 2 260.56 258.72 29.79 o -6 3 2 989.99 978.76 123.34 o -5 3 2 7280.97 7410.88 142.76 o -4 3 2 1386.88 1372.93 47.11 o -3 3 2 7466.45 8141.09 83.27 o -2 3 2 342.31 307.11 19.99 o -1 3 2 30713.34 31042.59 308.25 o 0 3 2 3798.47 4218.11 45.11 o 1 3 2 85.88 132.46 5.16 o 2 3 2 4868.71 4907.36 56.51 o 3 3 2 26938.29 27514.34 243.41 o 4 3 2 1353.70 1250.76 28.48 o 5 3 2 62.24 83.22 11.13 o 6 3 2 557.36 586.41 32.57 o 7 3 2 6672.36 6787.77 123.51 o 8 3 2 837.94 703.64 43.09 o 9 3 2 20.04 46.70 20.87 o -9 4 2 308.61 459.99 44.09 o -8 4 2 10.20 26.90 12.22 o -7 4 2 9483.92 9716.40 192.66 o -6 4 2 418.86 331.66 22.54 o -5 4 2 2294.36 2319.04 54.85 o -4 4 2 17.26 17.28 5.51 o -3 4 2 12084.86 12055.91 115.59 o -2 4 2 29.04 38.39 7.65 o -1 4 2 1975.04 2055.79 40.42 o 0 4 2 2818.86 3088.48 50.45 o 1 4 2 11688.49 11559.96 155.56 o 2 4 2 53.85 42.82 4.49 o 3 4 2 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