#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212049.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_2212049_Fobs loop_ _publ_author_name 'Lu, Hui' 'Fu, Yun-Long' 'Yang, Jun-Ying' 'Ng, Seik Weng' _publ_section_title ; Tetrasodium(I) pentaoxalatodicerate(III) dihydrate ; _journal_coeditor_code BT2223 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m319 _journal_page_last m320 _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 101.030 _cell_angle_gamma 90.000 _cell_length_a 7.8378 _cell_length_b 11.6467 _cell_length_c 11.9383 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file bt2223Isup2.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 269.56 _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 0 473.91 400.32 36.35 o 4 0 0 72662.25 67714.07 1183.15 o 6 0 0 354.11 468.89 48.67 o 8 0 0 12147.13 12763.82 463.53 o 1 1 0 6705.77 6997.62 85.23 o 3 1 0 1273.82 1343.48 56.27 o 4 1 0 1956.82 1964.83 65.53 o 5 1 0 648.57 697.35 35.00 o 6 1 0 15660.64 15723.53 242.65 o 7 1 0 315.48 303.39 38.65 o 8 1 0 154.09 140.22 43.44 o 9 1 0 1202.38 1334.61 102.54 o 1 2 0 5240.11 5687.93 86.22 o 2 2 0 8.51 15.97 7.69 o 3 2 0 1414.95 1316.92 37.27 o 5 2 0 2724.73 2894.47 76.18 o 6 2 0 621.91 563.65 36.61 o 7 2 0 2869.04 2838.44 98.17 o 8 2 0 5919.53 6069.24 163.51 o 9 2 0 1701.01 1681.66 113.93 o 1 3 0 5662.33 5790.51 72.74 o 2 3 0 7023.47 7584.66 117.06 o 3 3 0 13896.61 14529.52 206.37 o 4 3 0 3.20 0.94 15.29 o 5 3 0 5665.23 5878.69 114.20 o 7 3 0 3936.18 4075.85 168.90 o 8 3 0 8.57 14.22 23.62 o 9 3 0 2479.30 2645.92 161.74 o 0 4 0 5674.59 5688.31 189.69 o 1 4 0 6886.91 6727.98 94.97 o 2 4 0 173.96 164.25 17.74 o 3 4 0 23060.66 23335.88 316.35 o 4 4 0 8.35 10.15 11.83 o 5 4 0 5054.55 4953.18 191.68 o 6 4 0 34.14 13.99 18.60 o 8 4 0 391.92 389.54 48.69 o 9 4 0 2049.84 2152.49 129.14 o 1 5 0 14892.24 15483.63 221.64 o 2 5 0 6486.34 6687.42 124.25 o 3 5 0 4203.67 4223.12 138.42 o 4 5 0 478.16 460.56 30.81 o 5 5 0 1473.32 1604.76 56.30 o 6 5 0 2165.60 2287.14 87.51 o 7 5 0 391.02 450.81 49.60 o 8 5 0 21.97 9.80 21.90 o 9 5 0 2589.71 2860.21 120.32 o 0 6 0 11722.25 11238.64 522.15 o 1 6 0 3003.12 2746.80 77.94 o 2 6 0 13.97 15.83 11.63 o 3 6 0 10505.90 10590.06 152.11 o 4 6 0 8902.31 8940.30 158.87 o 5 6 0 2358.80 2393.49 88.18 o 6 6 0 42.86 65.52 24.67 o 7 6 0 2466.82 2220.07 108.64 o 8 6 0 4725.74 4852.21 194.93 o 9 6 0 756.74 664.73 70.44 o 1 7 0 229.88 290.19 27.53 o 2 7 0 20309.87 20261.22 345.19 o 3 7 0 216.53 224.59 22.68 o 4 7 0 59.31 89.41 16.85 o 5 7 0 19.40 29.99 16.28 o 6 7 0 9465.96 8521.23 253.06 o 7 7 0 5.57 33.40 24.79 o 8 7 0 199.09 254.17 56.81 o 0 8 0 23254.75 23684.83 485.63 o 1 8 0 82.83 80.42 19.45 o 2 8 0 268.98 308.73 54.25 o 3 8 0 193.79 208.54 26.90 o 4 8 0 24686.86 24597.51 356.03 o 5 8 0 4.26 20.87 15.96 o 6 8 0 168.06 165.95 34.55 o 7 8 0 0.82 38.23 20.26 o 8 8 0 8209.04 8631.11 191.77 o 1 9 0 1347.56 1327.90 57.60 o 2 9 0 7882.66 7755.01 182.01 o 3 9 0 1753.89 1812.99 81.24 o 4 9 0 2561.39 2570.42 82.47 o 5 9 0 1759.68 1738.11 70.44 o 6 9 0 6026.49 5586.95 137.86 o 7 9 0 1134.65 1051.26 65.25 o 8 9 0 452.98 528.95 57.16 o 0 10 0 17497.89 16849.07 391.13 o 1 10 0 4016.72 4017.98 153.31 o 2 10 0 0.75 6.10 19.60 o 3 10 0 3990.06 4188.95 133.46 o 4 10 0 5769.30 5592.30 162.86 o 5 10 0 2763.33 2977.92 103.22 o 6 10 0 17.35 15.30 18.83 o 7 10 0 1733.20 1870.72 86.37 o 1 11 0 5465.01 5376.15 133.76 o 2 11 0 796.44 870.64 66.59 o 3 11 0 4973.69 4934.72 284.51 o 4 11 0 0.17 -17.57 23.34 o 5 11 0 2821.34 2911.00 207.25 o 6 11 0 328.20 294.71 42.13 o 0 12 0 4.78 3.81 25.14 o 1 12 0 3383.25 3282.23 113.70 o 2 12 0 156.28 186.57 39.26 o 3 12 0 1207.52 1199.43 82.82 o 4 12 0 27.44 51.71 31.76 o 5 12 0 2318.25 2340.57 116.85 o 6 12 0 24.97 15.55 53.47 o 1 13 0 2601.97 2441.33 109.93 o 2 13 0 2969.97 3019.73 126.50 o 3 13 0 3255.38 3136.31 131.39 o 4 13 0 90.99 92.01 43.15 o 5 13 0 3068.57 2893.25 229.35 o 0 14 0 4934.19 4958.55 206.49 o 1 14 0 1096.29 936.39 82.09 o 2 14 0 7.97 24.45 34.86 o 3 14 0 1259.16 1309.11 98.80 o 1 15 0 196.29 235.21 103.69 o -9 0 1 884.62 917.34 118.98 o -7 0 1 12194.57 12578.52 302.57 o -5 0 1 4085.94 3920.28 174.58 o -1 0 1 6648.67 7086.18 194.72 o 1 0 1 62019.98 52571.32 741.19 o 3 0 1 3946.30 4090.43 84.08 o 5 0 1 19314.83 19353.24 391.72 o 7 0 1 284.97 171.31 60.73 o 9 0 1 9238.12 9674.96 406.65 o -9 1 1 3551.09 4645.54 262.57 o -8 1 1 390.77 360.49 45.76 o -7 1 1 3.57 8.08 16.60 o -6 1 1 877.93 890.20 44.39 o -4 1 1 3346.09 3400.40 71.19 o -3 1 1 369.21 339.79 19.75 o -1 1 1 25981.49 25389.57 312.66 o 1 1 1 2326.79 2372.02 85.45 o 2 1 1 3657.63 3846.39 60.56 o 3 1 1 11109.00 11300.30 131.95 o 4 1 1 1055.95 1061.05 40.51 o 5 1 1 1271.43 1133.67 60.04 o 6 1 1 2269.56 2247.32 84.69 o 7 1 1 1175.09 1195.09 82.66 o 8 1 1 177.98 137.31 42.83 o 9 1 1 1140.13 1244.09 104.94 o -9 2 1 291.74 291.42 114.95 o -8 2 1 5276.24 5206.46 194.69 o -7 2 1 18818.89 19225.87 295.88 o -6 2 1 1763.96 1659.25 72.19 o -5 2 1 1001.03 1014.32 40.82 o -4 2 1 26278.62 26582.47 354.29 o -3 2 1 15626.71 15924.29 218.77 o -2 2 1 2558.16 2383.22 58.82 o -1 2 1 1715.63 1674.14 100.01 o 0 2 1 20410.48 21119.36 213.28 o 1 2 1 248.04 269.39 22.30 o 2 2 1 2761.86 2769.61 56.77 o 3 2 1 1048.41 1085.10 33.45 o 4 2 1 9015.89 8822.48 142.23 o 5 2 1 6837.57 7209.98 129.55 o 6 2 1 833.34 855.64 52.76 o 7 2 1 33.36 77.51 28.45 o 8 2 1 4600.76 4976.80 277.07 o 9 2 1 1815.49 1636.93 115.95 o -9 3 1 599.89 787.34 83.69 o -8 3 1 2635.05 2757.00 129.45 o -7 3 1 3.69 -1.81 17.11 o -6 3 1 16278.66 17217.88 263.23 o -5 3 1 120.81 181.57 26.80 o -4 3 1 5262.52 5262.01 99.23 o -3 3 1 316.54 332.41 15.84 o -2 3 1 18594.50 18580.31 248.10 o 0 3 1 555.11 531.34 19.38 o 1 3 1 963.23 1074.92 25.26 o 2 3 1 44801.80 43594.81 490.92 o 3 3 1 4406.91 4762.46 78.72 o 5 3 1 227.88 218.75 22.64 o 6 3 1 19688.98 19376.35 341.75 o 7 3 1 1699.83 1675.96 104.63 o 8 3 1 1287.44 1218.89 176.51 o 9 3 1 123.82 142.87 55.35 o -9 4 1 25.37 -3.09 29.42 o -8 4 1 5650.03 6071.43 194.26 o -7 4 1 249.83 244.49 37.34 o -6 4 1 7223.79 7312.46 142.96 o -5 4 1 77.98 68.01 16.66 o -4 4 1 20349.71 19702.11 279.86 o -3 4 1 379.11 389.51 21.34 o -1 4 1 1264.19 1419.51 39.54 o 1 4 1 574.92 605.64 21.42 o 2 4 1 10191.10 10200.09 160.06 o 3 4 1 414.40 417.18 22.82 o 4 4 1 16635.02 16939.75 246.86 o 5 4 1 522.29 557.17 51.97 o 6 4 1 3101.63 2937.66 170.07 o 7 4 1 454.70 506.31 50.21 o 8 4 1 5050.94 5377.77 156.73 o 9 4 1 5.69 28.47 47.03 o -9 5 1 967.78 997.15 96.26 o -8 5 1 900.51 927.16 68.56 o -7 5 1 492.82 485.90 50.68 o -6 5 1 7477.68 7117.35 167.52 o -5 5 1 3275.26 3212.30 82.19 o -4 5 1 6646.71 6870.77 127.65 o -3 5 1 353.78 329.18 28.86 o -2 5 1 29853.38 30630.86 350.21 o -1 5 1 1046.87 969.78 41.82 o 0 5 1 4005.08 3839.92 89.02 o 1 5 1 3372.40 3527.20 59.58 o 2 5 1 29243.01 29557.81 534.31 o 3 5 1 3173.00 3278.12 67.86 o 4 5 1 346.77 358.07 27.52 o 5 5 1 251.01 228.67 33.39 o 6 5 1 16003.52 15224.23 293.51 o 7 5 1 2149.31 2253.18 120.98 o 8 5 1 492.25 564.36 60.83 o 9 5 1 199.96 240.42 63.07 o -9 6 1 512.06 477.04 78.20 o -8 6 1 2518.88 2614.86 107.66 o -7 6 1 2261.14 2325.69 140.07 o -6 6 1 3485.54 3191.70 122.23 o -5 6 1 267.91 270.40 33.80 o -4 6 1 10953.17 11009.78 160.57 o -3 6 1 6520.49 6804.74 111.03 o -2 6 1 2916.25 2960.17 69.75 o 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42.70 o -1 8 1 3626.27 3352.48 198.77 o 0 8 1 279.40 345.85 27.89 o 1 8 1 17355.31 16916.27 270.16 o 2 8 1 49.81 55.45 19.85 o 3 8 1 2402.65 2291.32 71.86 o 4 8 1 85.02 130.58 22.99 o 5 8 1 12830.41 12918.07 225.20 o 6 8 1 6.71 36.97 18.16 o 7 8 1 1107.16 1169.82 84.38 o 8 8 1 68.23 122.29 81.45 o -8 9 1 872.48 861.15 102.13 o -7 9 1 75.94 51.35 25.25 o -6 9 1 1962.65 1812.78 74.51 o -5 9 1 4064.82 4037.46 125.92 o -4 9 1 572.20 552.58 43.19 o -3 9 1 47.58 52.86 23.13 o -2 9 1 5310.60 5349.14 142.80 o -1 9 1 4417.40 4598.27 111.04 o 0 9 1 2545.96 2465.39 82.29 o 1 9 1 707.85 661.24 43.48 o 2 9 1 3064.25 3055.42 104.43 o 3 9 1 3823.74 3613.61 97.81 o 4 9 1 515.80 482.57 41.42 o 5 9 1 476.12 474.97 43.14 o 6 9 1 1988.78 1932.95 78.36 o 7 9 1 2290.20 2495.91 94.01 o -7 10 1 1918.36 1816.22 81.58 o -6 10 1 2419.90 2535.38 90.21 o -5 10 1 33.39 39.81 20.27 o -4 10 1 2453.12 2344.08 102.45 o -3 10 1 7621.76 7106.11 234.55 o -2 10 1 4536.88 4395.22 133.23 o -1 10 1 110.62 123.36 25.36 o 0 10 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20.39 32.28 o -5 13 1 1709.80 1654.42 177.30 o -4 13 1 1724.12 1922.03 146.59 o -3 13 1 124.12 202.90 47.45 o -2 13 1 4028.41 4017.04 146.62 o -1 13 1 2380.71 2335.49 108.25 o 0 13 1 2437.25 2219.24 89.96 o 1 13 1 193.45 280.60 59.44 o 2 13 1 4872.93 4786.19 162.14 o 3 13 1 1934.30 1963.42 109.85 o 4 13 1 1490.01 1625.82 104.58 o -3 14 1 3056.93 2991.06 137.07 o -2 14 1 946.36 926.17 84.56 o -1 14 1 180.39 274.42 51.51 o 0 14 1 2687.54 2880.86 145.05 o 1 14 1 4492.56 4373.48 160.26 o 2 14 1 522.48 632.83 75.12 o 3 14 1 153.59 192.36 53.29 o -1 15 1 4282.45 4148.39 274.87 o 0 15 1 57.48 22.45 79.04 o 1 15 1 1148.31 1025.86 160.71 o -8 0 2 3246.66 3326.41 137.72 o -6 0 2 5277.63 5659.53 222.95 o -4 0 2 14594.47 15034.63 302.33 o -2 0 2 38228.17 35519.41 785.52 o 0 0 2 19846.29 20548.40 357.36 o 2 0 2 29776.09 29149.70 526.03 o 4 0 2 3974.31 3867.85 89.61 o 6 0 2 16080.84 15895.78 509.93 o 8 0 2 2632.83 2849.52 195.55 o -9 1 2 680.02 576.24 99.70 o -8 1 2 9765.15 9696.54 186.50 o -7 1 2 31.74 15.77 26.34 o -6 1 2 1666.72 1620.37 107.21 o -5 1 2 566.74 642.25 46.74 o -4 1 2 31742.06 31800.96 474.30 o -3 1 2 112.33 135.01 14.13 o -2 1 2 8786.05 8999.23 124.99 o -1 1 2 3444.20 3777.55 68.35 o 0 1 2 19876.48 20975.04 262.77 o 1 1 2 1367.57 1446.34 33.52 o 2 1 2 14712.91 14845.43 163.35 o 3 1 2 451.23 556.77 21.50 o 4 1 2 4471.40 4371.25 68.45 o 5 1 2 39.96 48.47 13.41 o 6 1 2 6405.26 6023.57 145.36 o 7 1 2 2043.44 1994.73 106.15 o 8 1 2 4000.34 4003.36 164.97 o 9 1 2 5.91 99.21 53.73 o -9 2 2 102.32 79.53 45.99 o -8 2 2 1329.79 1378.66 88.36 o -7 2 2 11619.13 11412.57 199.22 o -6 2 2 8739.64 8564.91 154.42 o -5 2 2 393.50 340.63 26.69 o -4 2 2 3454.50 3271.60 80.05 o -3 2 2 15049.87 15407.72 212.16 o -2 2 2 5649.71 5175.15 82.82 o -1 2 2 3122.32 3353.26 56.40 o 0 2 2 193.55 197.30 12.95 o 1 2 2 5053.85 4942.59 89.10 o 2 2 2 26865.79 27307.22 317.89 o 3 2 2 940.72 929.21 26.62 o 4 2 2 624.01 585.53 22.18 o 5 2 2 9273.72 9683.02 167.48 o 6 2 2 3494.44 3493.58 145.48 o 7 2 2 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