#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228599.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228599_Fobs loop_ _publ_author_name 'Lush, Shie Fu' 'Shen, Fwu Ming' _publ_section_title ; Poly[hexaaquahexakis(\m-pyridine-2,4-dicarboxylato)tricopper(II)dieuropium(III)] ; _journal_coeditor_code XU5066 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1516 _journal_page_last m1517 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.186 _cell_angle_beta 81.556 _cell_angle_gamma 86.561 _cell_length_a 9.4296 _cell_length_b 10.7002 _cell_length_c 12.2874 _exptl_crystal_F_000 777.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file xu5066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nv43m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.32 _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 5546.77 6130.22 190.14 o 2 0 0 50668.07 49590.19 2240.10 o 3 0 0 8873.71 10063.93 203.77 o 4 0 0 5485.47 6080.28 65.82 o 5 0 0 883.33 807.36 35.92 o 6 0 0 2289.16 2240.05 60.14 o 7 0 0 646.11 623.91 44.44 o 8 0 0 2576.77 2657.11 117.86 o 9 0 0 316.18 294.24 42.17 o 10 0 0 212.42 217.83 48.09 o 11 0 0 623.44 665.22 65.42 o 12 0 0 167.87 146.52 63.19 o -12 1 0 1157.29 1153.60 88.22 o -11 1 0 323.00 361.76 50.55 o -10 1 0 273.34 315.46 49.48 o -9 1 0 1.06 -14.23 34.03 o -8 1 0 3820.65 3837.41 142.31 o -7 1 0 2903.55 2937.02 83.24 o -6 1 0 19147.12 18841.70 917.50 o -5 1 0 15567.04 16378.90 120.19 o -4 1 0 38448.14 40918.79 593.08 o -3 1 0 22265.38 25306.33 235.18 o -2 1 0 40542.21 45099.00 469.33 o -1 1 0 1904.98 2315.14 57.48 o 0 1 0 592.53 637.71 20.58 o 1 1 0 5543.79 5349.73 301.62 o 2 1 0 3990.28 4158.07 130.49 o 3 1 0 4058.10 4058.30 171.70 o 4 1 0 11481.35 11830.59 104.15 o 5 1 0 1715.28 1942.74 47.54 o 6 1 0 1419.64 1522.63 63.61 o 7 1 0 4854.90 4484.71 168.33 o 8 1 0 1315.14 1280.76 87.93 o 9 1 0 5078.31 4974.70 249.88 o 10 1 0 1005.25 986.37 65.52 o 11 1 0 931.74 984.92 74.02 o 12 1 0 125.61 120.23 63.15 o -12 2 0 2091.35 2021.09 154.11 o -11 2 0 1254.01 1163.61 79.73 o -10 2 0 5393.49 5480.98 172.06 o -9 2 0 1946.73 1864.25 73.72 o -8 2 0 9422.14 9602.84 312.85 o -7 2 0 117.39 98.61 28.60 o -6 2 0 2363.75 2471.90 118.07 o -5 2 0 782.74 762.40 26.70 o -4 2 0 134.74 109.02 12.96 o -3 2 0 2960.21 3398.58 73.78 o -2 2 0 8756.37 10128.11 80.85 o -1 2 0 590.16 658.42 17.01 o 0 2 0 3430.97 3909.59 86.73 o 2 2 0 51.88 59.54 16.91 o 3 2 0 29931.96 28723.70 1115.34 o 4 2 0 2938.34 2560.52 92.31 o 5 2 0 26016.91 25543.54 936.15 o 6 2 0 2016.12 2042.20 92.30 o 7 2 0 1836.80 1814.62 71.98 o 8 2 0 94.65 59.91 31.07 o 9 2 0 212.45 173.23 37.65 o 10 2 0 1421.90 1449.54 99.48 o 11 2 0 1290.24 1310.19 90.28 o 12 2 0 235.63 148.45 77.00 o -12 3 0 1657.33 1422.74 147.84 o -11 3 0 307.12 366.65 64.57 o -10 3 0 186.94 128.79 49.66 o -9 3 0 1581.84 1636.88 70.88 o -8 3 0 1121.71 1126.88 60.17 o -7 3 0 1125.51 1188.44 53.32 o -6 3 0 1314.94 1385.52 50.42 o -5 3 0 6.73 11.46 14.43 o -4 3 0 1596.20 1808.70 33.85 o -3 3 0 3902.29 4182.61 154.32 o -2 3 0 2939.08 3380.49 132.85 o -1 3 0 19773.08 20783.11 1019.42 o 0 3 0 21161.30 23536.22 641.08 o 1 3 0 11478.77 11423.95 410.93 o 2 3 0 3006.69 3071.32 47.67 o 3 3 0 191.85 221.75 19.92 o 4 3 0 2946.97 2990.93 95.04 o 5 3 0 3735.44 3642.79 71.59 o 6 3 0 5846.81 5632.01 80.72 o 7 3 0 8394.15 8544.29 352.90 o 8 3 0 2468.21 2386.67 76.88 o 9 3 0 465.21 463.14 48.08 o 10 3 0 319.11 281.51 50.34 o 11 3 0 30.70 -38.98 60.44 o 12 3 0 1276.34 1198.78 170.83 o -11 4 0 260.73 192.62 74.91 o -10 4 0 768.20 736.16 65.01 o -9 4 0 812.37 882.98 62.02 o -8 4 0 66.56 60.71 35.62 o -7 4 0 5852.25 6067.50 236.60 o -6 4 0 1598.64 1747.31 55.54 o -5 4 0 10150.85 11125.59 320.29 o -4 4 0 3091.42 3547.54 73.29 o -3 4 0 14518.75 16904.50 573.91 o -2 4 0 1043.99 1176.24 38.21 o -1 4 0 6654.39 7231.33 126.46 o 0 4 0 6713.02 7480.60 190.85 o 1 4 0 6537.30 6924.13 473.99 o 2 4 0 10177.19 10398.71 68.41 o 3 4 0 16806.90 16842.69 247.63 o 4 4 0 64.82 17.66 19.25 o 5 4 0 2916.28 2795.56 63.73 o 6 4 0 2235.97 2086.27 138.67 o 7 4 0 1724.54 1680.02 73.34 o 8 4 0 7072.76 6906.65 155.78 o 9 4 0 758.05 841.58 74.18 o 10 4 0 1516.94 1555.59 98.73 o 11 4 0 295.25 229.10 75.29 o -11 5 0 2610.84 2957.73 215.00 o -10 5 0 1724.29 1615.69 109.31 o -9 5 0 2175.88 2380.10 138.89 o -8 5 0 28.80 36.29 36.49 o -7 5 0 1211.85 1253.84 61.11 o -6 5 0 430.93 471.88 39.51 o -5 5 0 5426.30 5751.82 101.26 o -4 5 0 2498.77 2674.79 60.97 o -3 5 0 8216.93 9609.11 199.42 o -2 5 0 2367.41 2580.72 66.50 o -1 5 0 2896.17 3224.98 123.63 o 0 5 0 239.94 373.95 21.00 o 1 5 0 29.35 54.75 13.97 o 2 5 0 3585.07 3187.55 69.21 o 3 5 0 2223.29 1993.51 100.93 o 4 5 0 9683.23 9314.56 295.00 o 5 5 0 3299.24 3005.99 76.32 o 6 5 0 3560.40 3386.10 67.23 o 7 5 0 1.62 0.10 31.44 o 8 5 0 303.62 297.37 50.10 o 9 5 0 50.44 10.98 49.20 o 10 5 0 1598.91 1559.58 154.41 o 11 5 0 391.01 396.88 99.04 o -11 6 0 216.12 275.63 132.57 o -10 6 0 778.62 693.49 87.64 o -9 6 0 1160.27 1190.87 136.76 o -8 6 0 2124.55 2327.57 266.21 o -7 6 0 2209.17 2334.32 104.71 o -6 6 0 141.12 141.27 35.11 o -5 6 0 795.32 848.04 39.78 o -4 6 0 938.89 943.40 38.78 o -3 6 0 172.97 163.71 21.10 o -2 6 0 9695.40 9593.95 267.16 o -1 6 0 1230.81 1155.43 43.43 o 0 6 0 13479.44 13861.76 882.26 o 1 6 0 916.53 928.59 68.87 o 2 6 0 3125.87 3196.86 135.53 o 3 6 0 38.35 34.55 17.60 o 4 6 0 1985.53 1903.10 60.02 o 5 6 0 423.28 390.49 38.47 o 6 6 0 3504.90 3447.83 71.26 o 7 6 0 712.06 660.73 58.59 o 8 6 0 1341.30 1380.49 81.72 o 9 6 0 836.32 801.70 73.80 o 10 6 0 0.50 -21.66 60.71 o 11 6 0 1838.40 2014.56 123.46 o -10 7 0 2.93 -29.54 70.34 o -9 7 0 64.52 71.04 63.45 o -8 7 0 2218.23 2383.62 106.47 o -7 7 0 609.61 628.15 66.05 o -6 7 0 5537.63 5927.86 131.55 o -5 7 0 3201.79 3183.16 100.39 o -4 7 0 4880.56 5021.87 192.02 o -3 7 0 12.05 -8.12 20.11 o -2 7 0 713.49 736.62 46.27 o -1 7 0 2226.93 2369.65 114.88 o 0 7 0 2748.87 2714.38 118.65 o 1 7 0 415.89 425.04 29.98 o 2 7 0 2262.64 2233.12 206.25 o 3 7 0 20.18 27.68 25.77 o 4 7 0 1143.45 1084.84 72.80 o 5 7 0 4419.39 4488.63 111.83 o 6 7 0 2542.13 2481.70 67.93 o 7 7 0 6624.25 6454.41 208.74 o 8 7 0 2074.82 2134.40 97.00 o 9 7 0 3115.82 3229.78 122.10 o 10 7 0 1036.76 1157.18 101.73 o -9 8 0 154.81 202.79 71.73 o -8 8 0 112.55 137.18 59.87 o -7 8 0 52.81 45.88 48.48 o -6 8 0 464.48 516.82 61.38 o -5 8 0 3841.24 3752.08 210.06 o -4 8 0 4041.88 4188.88 81.60 o -3 8 0 538.54 544.15 59.54 o -2 8 0 679.11 655.51 42.21 o -1 8 0 1611.43 1598.28 60.61 o 0 8 0 14.26 15.94 26.76 o 1 8 0 10010.62 9449.06 1031.12 o 2 8 0 1422.66 1420.57 59.49 o 3 8 0 20104.84 19678.26 875.34 o 4 8 0 1073.25 1033.19 67.93 o 5 8 0 6800.08 6780.68 120.32 o 6 8 0 379.90 371.47 48.24 o 7 8 0 104.00 53.40 48.27 o 8 8 0 13.02 -10.04 54.21 o 9 8 0 1568.06 1663.07 108.83 o 10 8 0 306.10 312.41 77.65 o -9 9 0 746.26 797.29 133.94 o -8 9 0 1194.44 1217.22 105.72 o -7 9 0 125.96 64.67 59.49 o -6 9 0 6.16 17.95 49.64 o -5 9 0 2890.96 2929.46 166.49 o -4 9 0 944.22 968.91 57.05 o -3 9 0 9712.55 9800.90 170.52 o -2 9 0 4767.47 4577.21 203.12 o -1 9 0 6294.06 5697.11 158.95 o 0 9 0 4665.77 4073.53 134.87 o 1 9 0 2587.20 2529.90 76.61 o 2 9 0 0.55 -6.89 32.00 o 3 9 0 46.94 34.46 34.98 o 4 9 0 908.36 800.49 61.57 o 5 9 0 2700.28 2778.58 93.54 o 6 9 0 488.51 445.38 55.28 o 7 9 0 2274.58 2440.12 111.03 o 8 9 0 67.38 43.02 62.06 o 9 9 0 458.74 424.31 79.17 o -8 10 0 514.77 511.75 86.91 o -7 10 0 3800.04 3904.36 137.60 o -6 10 0 1738.56 1710.37 160.19 o -5 10 0 2874.02 2909.57 190.64 o -4 10 0 220.34 219.32 51.73 o -3 10 0 78.26 107.13 44.93 o -2 10 0 549.72 519.00 56.45 o -1 10 0 2647.00 2386.28 122.88 o 0 10 0 2100.72 2007.56 112.81 o 1 10 0 4916.45 4407.64 150.42 o 2 10 0 509.07 460.11 68.19 o 3 10 0 1233.97 1188.99 69.27 o 4 10 0 11.19 40.98 42.65 o 5 10 0 295.21 314.47 57.17 o 6 10 0 3066.57 3356.66 185.12 o 7 10 0 669.94 698.30 80.69 o 8 10 0 1855.68 2063.11 122.85 o 9 10 0 935.40 952.30 140.18 o -7 11 0 57.54 49.07 109.28 o -6 11 0 1410.38 1236.49 144.18 o -5 11 0 1910.23 1926.61 163.06 o -4 11 0 886.01 852.54 138.37 o -3 11 0 3469.17 3542.47 115.14 o -2 11 0 30.43 68.54 62.53 o -1 11 0 17.35 -1.66 51.47 o 0 11 0 1354.45 1404.97 110.84 o 1 11 0 890.98 819.02 96.72 o 2 11 0 4947.40 4885.15 174.94 o 3 11 0 4454.70 4339.54 168.20 o 4 11 0 1163.04 1234.47 111.66 o 5 11 0 307.62 374.94 82.42 o 6 11 0 15.63 24.57 54.34 o 7 11 0 3.98 60.88 97.30 o 8 11 0 723.80 835.71 145.49 o -5 12 0 72.03 65.35 108.11 o -4 12 0 2266.06 2218.54 110.52 o -3 12 0 1439.15 1451.44 92.72 o -2 12 0 3071.20 3068.29 160.21 o -1 12 0 1241.56 1256.69 122.01 o 0 12 0 951.30 944.36 113.14 o 1 12 0 23.20 38.04 67.60 o 2 12 0 695.50 738.83 100.11 o 3 12 0 538.24 593.45 96.39 o 4 12 0 2193.12 2317.86 147.95 o 5 12 0 250.98 206.08 88.07 o 6 12 0 1232.59 1373.93 137.06 o -4 13 0 138.50 139.19 104.17 o -3 13 0 50.34 -8.76 78.14 o -2 13 0 985.46 894.12 117.46 o -1 13 0 351.51 266.98 93.86 o 0 13 0 2680.93 2531.50 161.64 o 1 13 0 191.51 224.76 88.13 o 2 13 0 743.30 792.31 112.98 o 3 13 0 346.66 374.97 98.84 o 4 13 0 166.64 82.55 87.07 o 5 13 0 1322.93 1279.13 146.31 o -5 -13 1 17.26 -0.01 91.58 o -4 -13 1 241.61 244.09 97.17 o -3 -13 1 2477.19 2591.38 164.21 o -2 -13 1 1779.29 1651.45 143.35 o -1 -13 1 3685.19 3698.80 177.62 o 0 -13 1 561.09 526.84 102.76 o 1 -13 1 1603.95 1677.06 141.38 o 2 -13 1 0.64 -62.45 78.71 o 3 -13 1 57.22 47.99 86.81 o 4 -13 1 1013.40 979.40 129.83 o -6 -12 1 1660.42 1700.76 145.71 o -5 -12 1 2465.77 2601.83 159.67 o -4 -12 1 714.59 709.38 103.07 o -3 -12 1 188.41 173.51 78.48 o -2 -12 1 260.94 246.50 71.90 o -1 -12 1 515.82 375.63 78.36 o 0 -12 1 1780.42 1643.07 128.58 o 1 -12 1 832.28 605.77 88.78 o 2 -12 1 1298.78 1087.72 115.06 o 3 -12 1 193.22 40.53 73.02 o 4 -12 1 174.68 117.45 61.45 o 5 -12 1 161.45 245.24 101.84 o 6 -12 1 1930.14 1982.27 192.67 o -8 -11 1 69.99 161.03 125.38 o -7 -11 1 75.48 85.76 70.32 o -6 -11 1 2003.75 2152.37 137.09 o -5 -11 1 1033.06 1155.37 83.81 o -4 -11 1 2810.86 2834.63 146.20 o -3 -11 1 453.47 407.23 74.09 o -2 -11 1 1017.90 758.26 91.85 o -1 -11 1 7.81 32.31 59.32 o 0 -11 1 886.44 844.14 90.59 o 1 -11 1 655.45 718.63 89.71 o 2 -11 1 3695.71 3607.66 154.68 o 3 -11 1 1810.64 1895.39 180.71 o 4 -11 1 2925.11 2814.84 188.13 o 5 -11 1 673.10 650.22 77.79 o 6 -11 1 907.33 1093.74 136.68 o 7 -11 1 66.58 57.76 107.81 o -8 -10 1 1476.90 1724.72 116.20 o -7 -10 1 434.45 460.22 70.39 o -6 -10 1 38.89 15.16 47.78 o -5 -10 1 749.92 740.09 64.95 o -4 -10 1 955.36 920.16 73.76 o -3 -10 1 2823.62 2892.20 199.16 o -2 -10 1 10368.46 10515.58 166.26 o -1 -10 1 568.64 543.60 70.54 o 0 -10 1 3430.22 3161.51 136.13 o 1 -10 1 736.97 659.95 79.59 o 2 -10 1 807.60 744.30 88.18 o 3 -10 1 859.02 858.92 69.93 o 4 -10 1 484.71 600.09 86.14 o 5 -10 1 1324.04 1249.36 85.28 o 6 -10 1 661.54 752.60 77.45 o 7 -10 1 32.29 44.15 58.49 o 8 -10 1 2.08 29.69 71.24 o -9 -9 1 544.68 606.80 85.38 o -8 -9 1 3155.66 3478.65 139.96 o -7 -9 1 1191.26 1141.54 87.91 o -6 -9 1 5069.82 5143.61 179.29 o -5 -9 1 553.62 555.13 57.00 o -4 -9 1 2308.09 2318.03 173.73 o -3 -9 1 2469.08 2382.35 180.52 o -2 -9 1 87.46 56.88 35.62 o -1 -9 1 4301.22 4107.29 125.18 o 0 -9 1 1015.39 983.89 119.46 o 1 -9 1 2498.33 2480.15 105.83 o 2 -9 1 1114.60 1103.83 142.59 o 3 -9 1 551.05 597.04 121.45 o 4 -9 1 6.09 -30.07 30.07 o 5 -9 1 4328.90 4418.13 116.44 o 6 -9 1 1145.03 1198.04 145.68 o 7 -9 1 2645.76 2872.99 182.63 o 8 -9 1 562.26 602.50 77.17 o 9 -9 1 1094.35 1106.14 100.19 o -10 -8 1 1494.36 1493.26 116.73 o -9 -8 1 15.04 -18.66 60.15 o -8 -8 1 57.50 95.27 56.22 o -7 -8 1 1274.52 1216.85 81.55 o -6 -8 1 741.24 689.07 49.10 o -5 -8 1 3915.49 3873.50 97.56 o -4 -8 1 1747.31 1672.01 68.46 o -3 -8 1 93.13 79.14 32.27 o -2 -8 1 230.92 216.27 35.51 o -1 -8 1 2262.34 2226.39 243.93 o 0 -8 1 2289.42 2420.02 248.31 o 1 -8 1 11813.03 11571.06 1049.59 o 2 -8 1 2447.86 2477.46 68.74 o 3 -8 1 9332.23 9432.84 406.71 o 4 -8 1 306.15 309.22 36.06 o 5 -8 1 1463.64 1496.23 105.22 o 6 -8 1 20.21 50.56 45.27 o 7 -8 1 25.12 70.21 51.57 o 8 -8 1 1326.72 1268.56 96.69 o 9 -8 1 1020.83 1019.30 168.51 o -10 -7 1 293.73 273.49 78.91 o -9 -7 1 852.74 903.51 85.64 o -8 -7 1 208.51 190.86 57.21 o -7 -7 1 1.33 -16.50 42.69 o -6 -7 1 972.11 975.19 51.11 o -5 -7 1 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