#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229878.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_2229878_Fobs loop_ _publ_author_name 'Shen, Fwu Ming' 'Lush, Shie Fu' _publ_section_title ; Poly[[dodecaaquahexakis(\m~2~-pyridine-2,5-dicarboxylato)tricopper(II)diytterbium(III)] dihydrate] ; _journal_coeditor_code XU5166 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m406 _journal_page_last m407 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.534 _cell_angle_beta 76.330 _cell_angle_gamma 80.166 _cell_length_a 7.3486 _cell_length_b 13.5417 _cell_length_c 15.1244 _exptl_crystal_F_000 891.00 _reflns_d_resolution_high 0.7487 _[local]_cod_data_source_file xu5166Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ap04m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.78 _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' 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 38722.60 38358.77 327.03 o 2 0 0 16422.03 16890.75 185.38 o 3 0 0 7042.80 6733.68 113.64 o 4 0 0 3777.79 3712.95 117.44 o 5 0 0 1760.35 1911.54 81.09 o 6 0 0 9.02 107.20 49.06 o 7 0 0 113.63 236.69 61.46 o 8 0 0 453.71 801.96 117.57 o 9 0 0 1167.73 1256.04 151.89 o -8 1 0 672.89 809.26 86.61 o -7 1 0 374.66 485.35 65.75 o -6 1 0 3.97 104.87 48.63 o -5 1 0 730.61 846.56 42.86 o -4 1 0 2858.79 2844.78 86.12 o -3 1 0 512.88 524.65 41.17 o -2 1 0 2315.37 2499.29 43.45 o -1 1 0 4930.02 5269.83 55.09 o 0 1 0 994.99 724.49 164.11 o 1 1 0 288.45 336.87 10.90 o 2 1 0 17826.40 18923.86 214.78 o 3 1 0 995.69 1033.86 45.04 o 4 1 0 1897.34 1818.28 69.52 o 5 1 0 1229.47 1375.73 67.92 o 6 1 0 394.48 516.81 57.06 o 7 1 0 4.16 80.00 58.56 o 8 1 0 163.80 227.39 71.49 o 9 1 0 65.21 282.64 105.37 o -8 2 0 299.01 374.91 122.73 o -7 2 0 2843.61 2817.39 119.32 o -6 2 0 1714.55 1626.55 188.25 o -5 2 0 1368.74 1389.57 71.18 o -4 2 0 65.77 121.25 26.13 o -3 2 0 25.20 75.55 23.40 o -2 2 0 469.70 530.96 25.22 o -1 2 0 8300.50 8359.11 141.08 o 0 2 0 26531.71 26513.51 813.00 o 1 2 0 44999.00 44396.87 852.12 o 2 2 0 2164.20 2097.60 35.74 o 3 2 0 20220.89 19933.96 257.59 o 4 2 0 25202.46 24735.97 419.83 o 5 2 0 12412.98 12200.96 364.14 o 6 2 0 8686.61 8553.74 213.07 o 7 2 0 1835.79 1830.67 122.80 o 8 2 0 545.60 609.30 79.95 o 9 2 0 245.73 435.83 91.87 o -9 3 0 2989.44 3188.01 255.65 o -8 3 0 4340.20 4108.11 246.42 o -7 3 0 2193.23 2089.74 170.93 o -6 3 0 1712.77 1824.70 120.33 o -5 3 0 934.06 929.67 77.57 o -4 3 0 14.80 89.46 25.81 o -3 3 0 237.26 341.97 30.09 o -2 3 0 4205.38 4325.64 205.49 o -1 3 0 409.62 398.19 21.45 o 0 3 0 2365.62 2847.39 59.69 o 1 3 0 4695.62 5325.45 80.30 o 2 3 0 6134.85 6404.51 114.49 o 3 3 0 348.54 352.23 21.84 o 4 3 0 2870.98 2856.05 68.07 o 5 3 0 1494.29 1487.88 58.62 o 6 3 0 1352.86 1435.53 152.37 o 7 3 0 314.72 216.48 94.27 o 8 3 0 55.66 147.65 69.99 o 9 3 0 39.80 100.93 81.38 o -8 4 0 259.88 342.01 137.27 o -7 4 0 1025.20 1117.56 139.02 o -6 4 0 11490.24 10959.66 337.33 o -5 4 0 2877.43 2776.39 103.10 o -4 4 0 5740.06 5992.94 246.47 o -3 4 0 4306.88 4095.82 78.42 o -2 4 0 134.73 277.72 20.80 o -1 4 0 2214.34 2378.22 73.94 o 0 4 0 4503.50 5546.85 116.86 o 1 4 0 397.28 426.11 20.12 o 2 4 0 7856.17 8134.79 215.95 o 3 4 0 3852.26 3924.77 87.36 o 4 4 0 6263.30 6088.75 123.63 o 5 4 0 10373.08 10234.06 478.84 o 6 4 0 7356.66 7092.73 244.20 o 7 4 0 4836.22 4754.11 157.86 o 8 4 0 1914.17 1896.39 108.07 o 9 4 0 1062.66 1099.10 132.09 o -8 5 0 3070.45 3788.66 250.21 o -7 5 0 4206.08 3588.89 228.95 o -6 5 0 4254.75 4098.38 225.98 o -5 5 0 12643.96 12596.25 218.96 o -4 5 0 9254.52 9272.42 358.68 o -3 5 0 6389.82 6598.62 260.98 o -2 5 0 6650.06 6950.00 222.55 o -1 5 0 17562.04 19212.45 299.19 o 0 5 0 5362.21 5578.73 72.60 o 1 5 0 1301.80 1434.88 54.73 o 2 5 0 11911.91 12504.11 245.12 o 3 5 0 4658.71 4886.64 149.53 o 4 5 0 3950.26 3960.24 268.15 o 5 5 0 2256.18 2059.07 126.26 o 6 5 0 1740.39 1692.05 91.89 o 7 5 0 1010.20 978.74 78.17 o 8 5 0 964.44 1191.56 94.69 o 9 5 0 289.52 422.53 92.02 o -8 6 0 14.01 130.77 154.05 o -7 6 0 553.14 412.94 131.32 o -6 6 0 1881.90 1700.08 161.54 o -5 6 0 6858.87 6309.11 261.42 o -4 6 0 356.37 371.61 45.73 o -3 6 0 2088.01 2317.79 97.84 o -2 6 0 3649.61 3621.24 107.52 o -1 6 0 2393.23 2223.37 64.52 o 0 6 0 12282.13 13126.35 169.87 o 1 6 0 7360.32 8349.38 198.52 o 2 6 0 234.66 326.29 28.02 o 3 6 0 259.24 278.76 35.82 o 4 6 0 1213.63 1219.16 60.31 o 5 6 0 1393.13 1459.61 82.71 o 6 6 0 2868.09 2970.19 127.91 o 7 6 0 1624.76 1653.87 99.25 o 8 6 0 1932.78 1757.94 126.76 o 9 6 0 1140.43 1119.91 110.05 o -8 7 0 962.64 1181.48 191.96 o -7 7 0 2594.77 2610.28 212.47 o -6 7 0 4808.81 4777.98 255.00 o -5 7 0 8045.78 7895.94 301.97 o -4 7 0 13573.96 12591.18 356.20 o -3 7 0 13148.12 12655.61 140.94 o -2 7 0 17006.56 17122.96 284.36 o -1 7 0 16279.44 15560.25 413.45 o 0 7 0 15425.21 16272.46 216.45 o 1 7 0 1637.48 1666.13 54.02 o 2 7 0 253.03 347.11 37.13 o 3 7 0 63.19 130.07 32.58 o 4 7 0 892.51 1044.27 59.64 o 5 7 0 554.19 511.10 49.74 o 6 7 0 1482.22 1568.66 92.94 o 7 7 0 2629.86 2675.66 126.57 o 8 7 0 597.19 852.45 190.02 o -7 8 0 191.82 503.91 129.62 o -6 8 0 627.95 728.90 140.06 o -5 8 0 974.43 901.93 135.48 o -4 8 0 1500.93 1493.79 141.31 o -3 8 0 78.33 115.35 60.56 o -2 8 0 132.55 194.41 34.46 o -1 8 0 1897.37 1825.10 54.07 o 0 8 0 1609.40 1794.93 53.00 o 1 8 0 1924.28 1987.85 92.92 o 2 8 0 95.34 205.21 29.29 o 3 8 0 323.31 405.98 71.79 o 4 8 0 1679.21 1709.89 73.73 o 5 8 0 118.79 212.98 44.13 o 6 8 0 76.67 77.52 58.02 o 7 8 0 369.80 328.56 122.97 o 8 8 0 337.02 350.62 88.91 o -7 9 0 190.61 406.66 158.54 o -6 9 0 4.01 167.21 122.54 o -5 9 0 1439.02 1163.57 139.65 o -4 9 0 4336.43 4436.78 229.45 o -3 9 0 6721.95 6639.29 159.52 o -2 9 0 11372.70 11002.64 141.55 o -1 9 0 20199.77 20063.99 242.67 o 0 9 0 20439.41 19765.87 208.12 o 1 9 0 13766.80 13320.98 282.93 o 2 9 0 12156.77 11880.58 179.69 o 3 9 0 3745.04 4098.83 158.81 o 4 9 0 1140.58 1173.20 87.52 o 5 9 0 164.28 266.21 52.36 o 6 9 0 139.63 169.32 62.99 o 7 9 0 56.66 126.45 71.50 o 8 9 0 607.52 553.39 125.77 o -6 10 0 173.66 256.48 139.70 o -5 10 0 5.58 53.72 96.88 o -4 10 0 726.28 761.75 124.81 o -3 10 0 142.46 155.96 61.95 o -2 10 0 2675.22 2624.59 111.24 o -1 10 0 2062.12 2039.37 93.29 o 0 10 0 1086.64 1067.25 49.63 o 1 10 0 522.75 624.67 41.71 o 2 10 0 489.65 459.13 46.98 o 3 10 0 177.22 218.55 80.84 o 4 10 0 38.32 129.63 46.41 o 5 10 0 174.71 154.04 53.98 o 6 10 0 80.87 128.44 71.26 o 7 10 0 35.08 250.00 114.21 o -6 11 0 1351.45 1420.26 190.12 o -5 11 0 1035.17 988.73 163.15 o -4 11 0 99.31 264.08 112.94 o -3 11 0 184.80 211.94 68.21 o -2 11 0 2319.03 2318.41 114.86 o -1 11 0 1347.23 1432.98 74.63 o 0 11 0 4161.65 3880.14 91.13 o 1 11 0 9991.94 9786.94 195.14 o 2 11 0 8104.76 7975.79 160.65 o 3 11 0 9771.23 9546.38 182.17 o 4 11 0 4681.46 4497.61 247.91 o 5 11 0 4064.62 3969.70 210.99 o 6 11 0 1114.05 1088.58 103.43 o 7 11 0 176.99 358.01 124.55 o -5 12 0 867.83 868.52 163.81 o -4 12 0 8.69 95.87 124.30 o -3 12 0 50.09 93.91 68.12 o -2 12 0 14.08 132.27 53.55 o -1 12 0 501.56 552.75 55.80 o 0 12 0 1516.49 1625.64 98.79 o 1 12 0 1816.58 1640.38 117.01 o 2 12 0 2724.65 2440.95 93.45 o 3 12 0 2111.70 2000.61 97.33 o 4 12 0 609.61 589.97 78.41 o 5 12 0 271.02 224.84 66.30 o 6 12 0 525.69 783.81 129.28 o 7 12 0 122.99 84.80 115.42 o -5 13 0 1620.11 1784.64 215.76 o -4 13 0 591.54 570.45 159.74 o -3 13 0 52.35 117.34 111.01 o -2 13 0 13.64 159.77 95.14 o -1 13 0 205.39 442.44 88.71 o 0 13 0 5.36 120.88 65.44 o 1 13 0 362.42 446.73 103.61 o 2 13 0 2698.65 2502.74 101.74 o 3 13 0 481.02 590.97 63.18 o 4 13 0 4385.32 4578.48 374.20 o 5 13 0 2468.04 2561.02 146.28 o 6 13 0 2166.06 2387.06 149.33 o -4 14 0 1466.10 1473.75 205.46 o -3 14 0 960.14 929.47 101.48 o -2 14 0 85.45 345.37 80.02 o -1 14 0 451.04 580.88 81.98 o 0 14 0 84.66 236.04 73.66 o 1 14 0 192.75 328.16 82.34 o 2 14 0 429.57 646.41 90.13 o 3 14 0 1522.90 1485.02 89.11 o 4 14 0 1203.95 1233.62 86.29 o 5 14 0 269.69 397.63 139.93 o 6 14 0 707.42 866.83 162.44 o -3 15 0 897.79 1126.77 117.81 o -2 15 0 765.20 905.37 141.10 o -1 15 0 706.70 833.44 96.27 o 0 15 0 45.33 244.24 85.93 o 1 15 0 7.24 177.81 84.25 o 2 15 0 119.19 165.24 85.46 o 3 15 0 235.01 441.36 122.30 o 4 15 0 238.64 358.19 94.32 o 5 15 0 996.97 996.36 142.09 o -2 16 0 2516.79 2502.97 210.66 o -1 16 0 2325.71 2463.74 194.83 o 0 16 0 1805.06 2037.76 134.78 o 1 16 0 272.50 398.52 97.12 o 2 16 0 16.33 -54.86 93.68 o 3 16 0 49.65 106.20 141.05 o 4 16 0 468.44 641.41 159.01 o 0 17 0 92.78 262.86 102.86 o 1 17 0 256.03 518.34 114.57 o -3 -16 1 2563.17 2842.20 217.41 o -2 -16 1 3411.88 3454.80 174.14 o -1 -16 1 2814.74 2884.44 192.44 o 0 -16 1 2658.91 2785.25 153.97 o 1 -16 1 998.32 1149.68 124.51 o 2 -16 1 26.20 62.81 135.27 o -5 -15 1 1053.55 958.35 161.40 o -4 -15 1 924.69 797.34 103.67 o -3 -15 1 904.45 931.14 105.42 o -2 -15 1 688.81 686.97 101.22 o -1 -15 1 357.30 609.40 95.38 o 0 -15 1 310.78 315.33 86.65 o 1 -15 1 57.23 211.13 84.47 o 2 -15 1 20.95 6.05 107.95 o 3 -15 1 2.20 94.68 121.70 o -5 -14 1 178.07 403.48 135.29 o -4 -14 1 85.46 147.35 72.04 o -3 -14 1 2805.75 2624.37 111.35 o -2 -14 1 4285.64 3944.24 167.09 o -1 -14 1 4529.81 4531.43 290.76 o 0 -14 1 5945.84 5945.77 200.23 o 1 -14 1 4292.74 4187.11 169.17 o 2 -14 1 3130.46 3048.57 210.16 o 3 -14 1 2107.46 2039.86 221.45 o 4 -14 1 574.60 485.27 169.89 o -6 -13 1 102.87 129.05 89.61 o -5 -13 1 304.50 322.44 70.32 o -4 -13 1 2506.21 2320.28 106.99 o -3 -13 1 1571.25 1517.92 86.50 o -2 -13 1 2342.87 2167.75 92.65 o -1 -13 1 1349.14 1441.13 192.43 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244.55 202.92 150.54 o -7 -10 1 289.60 372.69 131.00 o -6 -10 1 1224.81 1186.83 82.86 o -5 -10 1 545.50 639.61 85.58 o -4 -10 1 5.47 119.50 47.51 o -3 -10 1 34.30 87.10 45.86 o -2 -10 1 267.55 376.47 47.12 o -1 -10 1 113.42 172.42 40.34 o 0 -10 1 159.31 249.32 50.19 o 1 -10 1 33.93 139.06 43.56 o 2 -10 1 1469.88 1401.05 92.38 o 3 -10 1 5951.25 5747.50 183.46 o 4 -10 1 4898.29 4522.66 241.97 o 5 -10 1 3650.81 3320.04 228.29 o 6 -10 1 1556.61 1277.76 160.99 o -8 -9 1 2009.72 1863.78 126.14 o -7 -9 1 4419.41 4151.62 328.51 o -6 -9 1 2871.10 2881.10 133.08 o -5 -9 1 3448.00 3196.20 110.45 o -4 -9 1 3110.05 2824.23 97.94 o -3 -9 1 5343.62 5185.37 125.89 o -2 -9 1 1717.37 1847.28 73.86 o -1 -9 1 180.97 261.41 44.38 o 0 -9 1 6.82 43.09 50.62 o 1 -9 1 263.26 446.63 52.45 o 2 -9 1 11539.11 11063.18 285.95 o 3 -9 1 7097.30 7209.58 208.63 o 4 -9 1 4515.77 4504.86 227.96 o 5 -9 1 4796.92 4353.21 244.45 o 6 -9 1 2016.31 2083.31 187.25 o 7 -9 1 1179.53 1229.00 182.21 o -8 -8 1 1769.96 1633.53 148.46 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