#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216864.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_2216864_Fobs loop_ _publ_author_name 'Hu, Rong-Hua' 'Sui, Yan' 'Chen, Li' 'He, Chun-Mei' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-\m-nitrato-dinitratoeuropium(III)zinc(II) ; _journal_coeditor_code AT2500 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m8 _journal_page_last m9 _journal_volume 64 _journal_year 2008 _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 99.253 _cell_angle_gamma 90.000 _cell_length_a 10.6576 _cell_length_b 16.4601 _cell_length_c 14.8760 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7514 _[local]_cod_data_source_file at2500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071016bm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.36 _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 69975.52 68239.29 1137.97 o 4 0 0 1115.69 1976.70 45.58 o 6 0 0 667.43 832.19 51.09 o 8 0 0 1855.82 1822.76 69.04 o 10 0 0 1775.41 1848.83 77.48 o 12 0 0 790.79 750.49 68.44 o 14 0 0 861.50 1152.99 139.24 o 1 1 0 32416.26 34812.07 521.76 o 2 1 0 14102.08 15422.62 167.87 o 3 1 0 2835.62 3746.93 47.20 o 4 1 0 2820.58 2717.58 34.53 o 5 1 0 8644.13 7791.95 85.59 o 6 1 0 8099.56 8181.84 91.50 o 7 1 0 21323.30 20743.78 265.50 o 8 1 0 2000.86 1977.24 109.76 o 9 1 0 213.30 223.76 29.69 o 10 1 0 396.01 379.86 36.95 o 11 1 0 554.93 399.88 41.11 o 12 1 0 460.73 459.23 47.50 o 13 1 0 51.32 49.21 46.99 o 0 2 0 26877.56 24674.40 589.38 o 1 2 0 47972.39 52099.64 708.74 o 2 2 0 35.65 11.42 4.76 o 3 2 0 297.11 171.33 9.17 o 4 2 0 358.40 423.44 15.93 o 5 2 0 23155.18 23236.19 235.43 o 6 2 0 109.19 143.97 15.10 o 7 2 0 36.68 29.01 20.30 o 8 2 0 78.75 81.77 24.05 o 9 2 0 4769.92 5084.97 98.52 o 10 2 0 56.63 60.31 31.84 o 11 2 0 18.80 23.31 36.12 o 12 2 0 1.75 24.43 40.33 o 13 2 0 1304.02 1483.30 66.48 o 1 3 0 32973.49 31866.93 435.41 o 2 3 0 6363.95 8435.71 106.21 o 3 3 0 14429.23 13390.67 136.78 o 4 3 0 2187.50 2224.13 30.57 o 5 3 0 512.38 431.65 13.66 o 6 3 0 17173.39 16412.92 189.39 o 7 3 0 971.75 881.71 27.75 o 8 3 0 4910.12 5052.25 120.38 o 9 3 0 365.94 390.38 32.32 o 10 3 0 588.80 450.20 37.91 o 11 3 0 1802.43 2061.32 64.37 o 12 3 0 535.29 463.08 50.85 o 13 3 0 52.04 67.59 49.88 o 0 4 0 37071.30 40285.20 960.27 o 1 4 0 24585.19 22216.49 394.92 o 2 4 0 2349.41 1999.39 93.97 o 3 4 0 2293.00 2310.86 33.62 o 4 4 0 27557.80 26933.80 295.77 o 5 4 0 3111.53 3305.87 49.16 o 6 4 0 2584.34 2339.72 45.42 o 7 4 0 76.29 75.89 18.21 o 8 4 0 2838.39 3103.98 63.94 o 9 4 0 576.02 579.33 39.11 o 10 4 0 1736.69 1688.43 54.41 o 11 4 0 5.80 8.47 35.85 o 12 4 0 108.15 74.11 43.28 o 13 4 0 336.05 333.17 62.90 o 1 5 0 12928.03 13064.93 408.71 o 2 5 0 1591.71 1627.72 32.32 o 3 5 0 23409.50 23201.30 282.64 o 4 5 0 2805.71 2570.65 39.36 o 5 5 0 3168.75 3281.36 65.24 o 6 5 0 1041.67 812.31 39.73 o 7 5 0 5056.61 5196.54 75.32 o 8 5 0 454.57 444.63 30.19 o 9 5 0 18.85 33.83 26.83 o 10 5 0 764.47 859.75 44.25 o 11 5 0 1611.71 1663.88 71.22 o 12 5 0 324.59 275.55 55.18 o 13 5 0 122.72 114.15 62.76 o 0 6 0 421.93 600.82 21.04 o 1 6 0 46.97 340.98 32.96 o 2 6 0 100.22 100.37 12.67 o 3 6 0 9985.52 8961.80 134.86 o 4 6 0 14069.06 14456.75 165.21 o 5 6 0 23472.34 22850.45 255.98 o 6 6 0 3610.31 3616.82 87.87 o 7 6 0 11.67 15.68 18.28 o 8 6 0 1559.48 1602.41 46.12 o 9 6 0 3429.30 3555.50 74.95 o 10 6 0 665.71 720.17 80.84 o 11 6 0 50.80 47.43 45.24 o 12 6 0 2.64 -6.98 50.65 o 13 6 0 147.95 89.36 60.53 o 1 7 0 3125.49 3114.49 63.55 o 2 7 0 40304.19 40117.61 675.94 o 3 7 0 1841.31 1876.75 46.58 o 4 7 0 9421.62 8727.17 105.70 o 5 7 0 328.60 330.51 18.90 o 6 7 0 2522.89 2707.40 47.57 o 7 7 0 178.61 140.31 21.26 o 8 7 0 705.84 740.83 34.91 o 9 7 0 52.99 70.02 36.08 o 10 7 0 2867.47 3272.09 117.94 o 11 7 0 18.51 1.11 46.51 o 12 7 0 1160.31 1291.34 75.65 o 13 7 0 0.03 -2.59 63.75 o 0 8 0 7657.50 7853.45 143.63 o 1 8 0 181.01 310.88 26.91 o 2 8 0 10.77 8.34 13.66 o 3 8 0 10609.28 9698.50 176.43 o 4 8 0 11481.32 11648.20 183.28 o 5 8 0 12346.98 12580.45 149.27 o 6 8 0 1753.71 1667.57 56.54 o 7 8 0 94.88 78.21 20.43 o 8 8 0 1901.75 2029.00 65.17 o 9 8 0 2765.52 2901.88 81.87 o 10 8 0 639.36 551.64 80.38 o 11 8 0 122.04 123.19 46.36 o 12 8 0 124.87 52.32 56.23 o 13 8 0 104.65 79.48 122.78 o 1 9 0 14442.86 13916.48 201.18 o 2 9 0 1653.67 1474.85 88.29 o 3 9 0 13057.42 13383.30 238.42 o 4 9 0 572.12 488.82 24.39 o 5 9 0 343.07 321.36 22.67 o 6 9 0 522.93 500.69 36.16 o 7 9 0 4824.19 4612.97 82.78 o 8 9 0 128.94 95.32 28.91 o 9 9 0 2.18 -9.74 36.73 o 10 9 0 95.20 112.18 45.55 o 11 9 0 1367.31 1299.11 70.40 o 12 9 0 90.12 73.77 59.72 o 0 10 0 2452.10 3061.66 68.70 o 1 10 0 8582.96 7956.01 195.72 o 2 10 0 101.65 115.34 19.69 o 3 10 0 2.63 36.58 24.23 o 4 10 0 8944.68 9188.49 184.72 o 5 10 0 10.81 15.12 23.18 o 6 10 0 3750.29 3981.39 93.06 o 7 10 0 553.73 528.26 47.53 o 8 10 0 1991.80 2094.01 57.95 o 9 10 0 668.08 657.97 54.62 o 10 10 0 787.19 666.36 56.84 o 11 10 0 1.48 18.68 64.56 o 12 10 0 48.03 43.21 76.45 o 1 11 0 1626.44 1637.96 72.99 o 2 11 0 7437.93 7712.21 146.58 o 3 11 0 2690.97 2494.51 71.39 o 4 11 0 118.80 59.37 28.15 o 5 11 0 363.22 342.81 30.73 o 6 11 0 6629.82 6894.60 124.88 o 7 11 0 166.79 110.36 32.79 o 8 11 0 1539.76 1622.36 60.14 o 9 11 0 123.36 64.02 52.44 o 10 11 0 312.77 247.84 64.71 o 11 11 0 229.19 350.00 77.88 o 12 11 0 299.19 242.82 82.43 o 0 12 0 5084.41 4851.57 102.47 o 1 12 0 9527.74 9591.45 228.22 o 2 12 0 1724.81 1407.09 72.34 o 3 12 0 1685.58 1802.22 62.85 o 4 12 0 50.58 47.95 29.68 o 5 12 0 4099.41 4241.56 115.19 o 6 12 0 80.04 80.57 30.99 o 7 12 0 346.80 332.48 38.73 o 8 12 0 37.14 3.86 36.06 o 9 12 0 1381.71 1187.24 81.22 o 10 12 0 28.45 5.57 61.44 o 11 12 0 31.89 18.57 72.62 o 1 13 0 1039.21 1150.92 46.00 o 2 13 0 1711.32 1534.02 80.36 o 3 13 0 3969.38 4150.78 104.81 o 4 13 0 126.48 79.58 33.21 o 5 13 0 831.50 881.93 43.01 o 6 13 0 2205.40 2221.55 65.15 o 7 13 0 3181.35 3388.15 110.05 o 8 13 0 455.11 388.84 45.81 o 9 13 0 49.82 29.11 44.57 o 10 13 0 20.65 -3.28 67.97 o 11 13 0 245.00 183.01 83.31 o 0 14 0 4588.78 4883.43 157.66 o 1 14 0 19.61 8.14 44.72 o 2 14 0 276.80 297.07 38.86 o 3 14 0 125.93 204.57 36.86 o 4 14 0 3040.24 3132.56 338.17 o 5 14 0 145.94 156.14 33.49 o 6 14 0 274.99 173.89 37.73 o 7 14 0 25.01 17.36 37.60 o 8 14 0 1067.65 1031.39 58.36 o 9 14 0 70.60 17.75 48.13 o 10 14 0 456.85 393.76 174.76 o 1 15 0 65.57 30.12 35.27 o 2 15 0 2307.31 2334.16 79.12 o 3 15 0 174.77 179.75 51.05 o 4 15 0 87.97 75.29 39.34 o 5 15 0 831.59 897.15 59.05 o 6 15 0 1438.04 1459.07 72.30 o 7 15 0 2132.48 2526.38 133.44 o 8 15 0 399.36 268.78 47.58 o 9 15 0 118.68 169.29 70.52 o 10 15 0 153.68 92.66 82.78 o 0 16 0 555.94 615.32 67.42 o 1 16 0 2244.01 2211.46 92.47 o 2 16 0 161.49 88.63 39.69 o 3 16 0 620.88 619.18 133.23 o 4 16 0 288.43 325.85 40.67 o 5 16 0 1390.36 1446.96 74.33 o 6 16 0 6.08 4.31 38.52 o 7 16 0 60.91 13.31 42.29 o 8 16 0 6.25 -1.10 46.31 o 9 16 0 770.61 743.74 83.29 o 1 17 0 282.58 219.26 60.16 o 2 17 0 1683.20 1866.11 82.21 o 3 17 0 1284.70 1316.06 69.75 o 4 17 0 9.89 2.53 45.90 o 5 17 0 7.26 -5.78 39.94 o 6 17 0 916.76 994.69 72.18 o 7 17 0 163.36 71.78 62.36 o 8 17 0 385.38 245.61 71.75 o 0 18 0 701.73 472.54 85.72 o 1 18 0 832.06 1107.27 56.10 o 2 18 0 13.63 46.16 39.95 o 3 18 0 0.89 -4.02 40.62 o 4 18 0 2114.47 2583.48 120.52 o 5 18 0 0.41 11.00 56.46 o 6 18 0 344.84 224.22 64.38 o 7 18 0 10.00 -6.16 60.99 o 1 19 0 636.04 721.47 71.44 o 2 19 0 320.91 391.95 75.49 o 3 19 0 1075.53 1261.36 83.76 o 4 19 0 58.60 15.51 75.60 o 5 19 0 37.47 28.43 92.27 o 6 19 0 30.19 2.71 96.15 o 0 20 0 57.53 84.39 88.92 o 1 20 0 231.15 183.00 62.57 o 2 20 0 2.56 -10.72 62.27 o 3 20 0 461.22 565.31 76.63 o 4 20 0 195.60 291.84 102.75 o 5 20 0 681.89 674.18 120.49 o 1 21 0 43.99 70.34 70.32 o 2 21 0 951.24 867.25 107.83 o 3 21 0 5.63 -16.41 100.29 o -13 0 1 1152.39 1352.56 97.69 o -11 0 1 201.46 179.35 62.49 o -9 0 1 2905.82 3058.34 94.03 o -7 0 1 347.39 280.21 33.13 o -5 0 1 68085.52 69079.29 1246.59 o -3 0 1 20956.91 19968.33 342.62 o -1 0 1 107903.15 132628.78 2221.03 o 1 0 1 165938.36 203878.94 2824.19 o 3 0 1 7314.81 5145.88 81.03 o 5 0 1 4950.78 5877.50 142.95 o 7 0 1 2851.07 2779.53 92.18 o 9 0 1 9613.06 9853.96 286.16 o 11 0 1 439.82 323.08 59.02 o 13 0 1 566.39 516.88 80.29 o -14 1 1 16.81 -21.32 70.80 o -13 1 1 50.48 46.17 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34012.63 467.10 o -1 3 1 7397.65 8790.78 108.35 o 0 3 1 10778.74 9684.99 107.09 o 1 3 1 700.21 265.71 13.82 o 2 3 1 11186.10 7972.26 83.07 o 3 3 1 22782.26 22900.79 229.33 o 4 3 1 793.31 890.45 20.98 o 5 3 1 219.57 257.80 18.71 o 6 3 1 1547.26 1539.05 33.35 o 7 3 1 10970.26 10925.25 174.27 o 8 3 1 108.12 85.12 25.25 o 9 3 1 589.60 525.33 35.64 o 10 3 1 557.41 646.51 57.84 o 11 3 1 633.70 568.09 44.38 o 12 3 1 586.51 547.61 50.14 o 13 3 1 1.05 11.06 55.55 o -13 4 1 281.48 199.84 50.04 o -12 4 1 398.52 498.06 47.57 o -11 4 1 18.32 10.67 35.22 o -10 4 1 219.97 271.79 34.13 o -9 4 1 5505.07 5619.08 96.93 o -8 4 1 161.96 149.79 24.18 o -7 4 1 4116.25 4014.08 61.46 o -6 4 1 2706.80 2607.67 46.95 o -5 4 1 13177.55 13617.59 157.01 o -4 4 1 8229.60 7945.65 120.22 o -3 4 1 3687.46 4213.24 69.57 o -2 4 1 1369.26 1044.30 24.01 o -1 4 1 9129.57 10545.30 148.68 o 0 4 1 23613.82 20883.21 227.54 o 1 4 1 5813.56 7031.19 105.94 o 2 4 1 3213.40 2980.22 38.21 o 3 4 1 5409.13 4957.63 95.38 o 4 4 1 3077.10 3175.77 40.94 o 5 4 1 29821.54 28966.12 291.84 o 6 4 1 20.41 8.15 14.91 o 7 4 1 638.84 577.92 28.21 o 8 4 1 623.59 524.70 40.61 o 9 4 1 1713.72 1823.56 52.62 o 10 4 1 1162.12 1401.00 64.68 o 11 4 1 82.11 60.27 38.63 o 12 4 1 5.85 -16.57 51.16 o 13 4 1 359.62 235.71 62.96 o -13 5 1 0.05 -17.58 60.37 o -12 5 1 582.35 561.40 90.20 o -11 5 1 249.08 219.36 37.26 o -10 5 1 2362.81 2428.96 63.83 o -9 5 1 165.94 127.19 28.98 o -8 5 1 280.43 295.62 27.42 o -7 5 1 1056.09 1082.19 30.70 o -6 5 1 6506.09 6696.89 94.64 o -5 5 1 2424.38 2076.22 33.86 o -4 5 1 1242.97 1084.50 27.18 o -3 5 1 4686.51 4397.89 72.36 o -2 5 1 54772.74 55581.46 759.20 o -1 5 1 52847.05 47942.45 567.79 o 0 5 1 1764.37 1623.82 30.38 o 1 5 1 9050.42 7348.04 94.90 o 2 5 1 29780.67 30571.89 371.84 o 3 5 1 6.05 25.47 8.33 o 4 5 1 2181.86 2024.07 30.43 o 5 5 1 19.59 4.29 11.14 o 6 5 1 3974.76 4069.53 61.22 o 7 5 1 17.52 38.22 18.69 o 8 5 1 2578.79 2655.07 75.97 o 9 5 1 177.96 134.38 30.52 o 10 5 1 579.94 534.56 41.06 o 11 5 1 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