#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/78/2217850.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_2217850_Fobs loop_ _publ_author_name 'Chen, Jing-Rong' 'Sui, Yan' 'Chen, Li' 'Wen, Ji-Wu' 'Yin, Li-Yang' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-\m-nitrato-dinitratoterbium(III)zinc(II) ; _journal_coeditor_code AT2549 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m562 _journal_page_last m563 _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 99.618 _cell_angle_gamma 90.000 _cell_length_a 10.6818 _cell_length_b 16.5022 _cell_length_c 14.9546 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file at2549Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071122cm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.62 _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 72808.38 78195.50 1578.13 o 4 0 0 1456.23 1402.44 35.98 o 6 0 0 131.54 147.48 20.31 o 8 0 0 2331.19 2274.52 111.63 o 10 0 0 1612.00 1714.40 66.92 o 12 0 0 1111.35 1087.00 66.84 o 1 1 0 32476.27 35475.33 407.37 o 2 1 0 15251.74 15791.17 144.71 o 3 1 0 3486.43 2994.54 43.33 o 4 1 0 3262.59 3346.00 61.51 o 5 1 0 10403.66 10599.27 129.69 o 6 1 0 8177.97 8344.42 89.92 o 7 1 0 22587.71 23061.84 221.60 o 8 1 0 2105.03 2194.17 46.05 o 9 1 0 192.21 166.25 22.93 o 10 1 0 488.96 448.20 32.44 o 11 1 0 291.05 236.45 37.76 o 12 1 0 356.34 320.61 34.50 o 0 2 0 24770.90 25020.25 290.89 o 1 2 0 48281.87 50464.86 507.69 o 2 2 0 31.10 16.79 5.93 o 3 2 0 328.99 458.53 9.97 o 4 2 0 352.12 415.54 22.80 o 5 2 0 21755.79 21869.37 206.07 o 6 2 0 91.29 130.51 13.19 o 7 2 0 60.41 45.21 14.48 o 8 2 0 67.46 68.38 19.73 o 9 2 0 5254.69 5067.10 77.92 o 10 2 0 38.70 41.77 23.55 o 11 2 0 23.27 18.82 26.85 o 12 2 0 2.82 22.96 32.20 o 1 3 0 36609.14 38957.48 392.17 o 2 3 0 7207.86 6973.90 62.02 o 3 3 0 16203.95 16444.30 140.08 o 4 3 0 1751.58 1684.75 22.51 o 5 3 0 220.72 241.23 13.09 o 6 3 0 18300.70 17905.81 174.11 o 7 3 0 1272.97 1318.85 29.25 o 8 3 0 4792.41 4875.79 89.17 o 9 3 0 586.94 554.24 29.09 o 10 3 0 490.09 473.90 34.55 o 11 3 0 2370.07 2435.10 60.21 o 12 3 0 360.80 389.45 37.81 o 0 4 0 38291.94 39579.18 458.94 o 1 4 0 25312.97 26231.18 238.70 o 2 4 0 2485.52 2298.58 36.00 o 3 4 0 2748.70 2762.40 30.11 o 4 4 0 32198.05 32269.80 270.27 o 5 4 0 2538.21 2703.38 33.10 o 6 4 0 1940.95 1784.76 27.55 o 7 4 0 38.49 32.14 14.47 o 8 4 0 3378.48 3638.67 72.55 o 9 4 0 586.44 644.94 38.02 o 10 4 0 1212.64 1346.13 42.85 o 11 4 0 7.74 26.73 29.18 o 12 4 0 100.60 61.52 49.11 o 1 5 0 13980.61 13909.27 118.53 o 2 5 0 2106.73 2133.74 42.18 o 3 5 0 24941.21 23886.68 221.11 o 4 5 0 3104.00 3057.98 43.01 o 5 5 0 3937.00 4104.61 52.45 o 6 5 0 1499.47 1531.89 26.03 o 7 5 0 4654.49 4847.67 55.05 o 8 5 0 605.33 602.58 27.79 o 9 5 0 93.57 80.75 22.33 o 10 5 0 1617.93 1666.62 47.01 o 11 5 0 1276.44 1460.30 48.03 o 12 5 0 405.30 360.86 70.13 o 0 6 0 224.84 230.94 18.14 o 1 6 0 147.51 119.51 9.14 o 2 6 0 79.58 102.99 10.56 o 3 6 0 11891.14 11410.56 111.64 o 4 6 0 13919.13 14206.79 138.34 o 5 6 0 25151.11 24527.75 210.99 o 6 6 0 3913.08 3935.89 69.93 o 7 6 0 62.11 109.14 35.86 o 8 6 0 1831.09 1790.72 43.13 o 9 6 0 3899.46 3904.47 97.94 o 10 6 0 474.32 490.44 32.61 o 11 6 0 18.57 25.76 34.90 o 1 7 0 3814.39 3908.20 43.55 o 2 7 0 44207.15 44009.10 401.05 o 3 7 0 3297.49 3695.32 51.13 o 4 7 0 9122.50 9123.37 94.23 o 5 7 0 541.51 614.93 18.96 o 6 7 0 2463.04 2566.69 47.27 o 7 7 0 314.55 294.28 19.55 o 8 7 0 554.02 561.05 28.68 o 9 7 0 35.96 18.60 24.05 o 10 7 0 3936.30 4094.47 86.66 o 11 7 0 53.98 14.77 36.29 o 0 8 0 6549.87 6484.22 87.18 o 1 8 0 81.26 113.29 28.24 o 2 8 0 5.41 26.04 9.33 o 3 8 0 12590.31 11719.93 132.16 o 4 8 0 14993.93 15018.29 155.47 o 5 8 0 13809.21 13975.96 140.25 o 6 8 0 1932.67 1917.40 34.96 o 7 8 0 177.31 191.96 18.90 o 8 8 0 2262.42 2313.61 71.71 o 9 8 0 2586.57 2753.17 67.70 o 10 8 0 480.72 425.82 40.35 o 11 8 0 142.80 34.44 46.95 o 1 9 0 15820.00 15789.50 138.32 o 2 9 0 1207.89 1191.27 37.85 o 3 9 0 14748.15 14807.03 145.92 o 4 9 0 550.52 570.29 22.25 o 5 9 0 340.83 319.78 18.03 o 6 9 0 960.29 895.88 25.53 o 7 9 0 4584.60 4528.98 70.48 o 8 9 0 282.09 295.05 31.79 o 9 9 0 89.52 105.07 40.23 o 10 9 0 59.12 81.37 44.42 o 11 9 0 1470.00 1541.50 78.53 o 0 10 0 1573.98 1587.44 41.90 o 1 10 0 9468.85 9353.89 87.59 o 2 10 0 308.59 368.83 16.02 o 3 10 0 34.49 39.41 12.60 o 4 10 0 9992.27 9821.29 103.79 o 5 10 0 21.71 39.42 15.10 o 6 10 0 3982.80 4041.76 55.95 o 7 10 0 848.41 821.76 40.35 o 8 10 0 2099.57 2470.20 80.82 o 9 10 0 797.77 780.83 54.78 o 10 10 0 604.42 563.41 64.56 o 1 11 0 1727.11 1749.05 27.22 o 2 11 0 8831.60 8692.42 93.40 o 3 11 0 2788.79 2750.47 41.47 o 4 11 0 86.54 71.08 15.63 o 5 11 0 706.89 742.92 28.89 o 6 11 0 8481.20 8572.96 136.32 o 7 11 0 55.17 50.59 27.57 o 8 11 0 1462.63 1449.89 62.64 o 9 11 0 180.38 96.82 54.96 o 10 11 0 363.90 331.08 50.28 o 0 12 0 7051.04 7365.18 124.31 o 1 12 0 9174.27 9099.12 88.34 o 2 12 0 2027.21 2043.70 36.50 o 3 12 0 2110.19 2177.70 80.00 o 4 12 0 74.68 88.86 20.00 o 5 12 0 4507.63 4576.04 71.09 o 6 12 0 165.91 215.73 32.73 o 7 12 0 533.20 458.82 36.21 o 8 12 0 72.92 21.16 32.85 o 9 12 0 1144.57 1274.80 68.13 o 1 13 0 1282.10 1234.02 27.90 o 2 13 0 1278.02 1358.49 34.90 o 3 13 0 4067.57 4172.46 89.16 o 4 13 0 192.61 165.75 21.83 o 5 13 0 1396.02 1431.61 43.96 o 6 13 0 2233.85 2214.13 50.63 o 7 13 0 4190.25 4238.21 178.40 o 8 13 0 355.53 347.82 56.49 o 9 13 0 47.02 10.85 47.33 o 0 14 0 5896.74 6003.03 93.74 o 1 14 0 6.26 -1.09 18.44 o 2 14 0 251.40 282.75 24.04 o 3 14 0 329.72 334.11 24.77 o 4 14 0 2630.62 2742.07 54.15 o 5 14 0 357.38 358.93 43.51 o 6 14 0 144.57 111.25 26.18 o 7 14 0 54.25 22.77 34.60 o 8 14 0 1138.87 1249.10 78.93 o 1 15 0 52.21 50.72 27.03 o 2 15 0 2843.51 2928.83 55.37 o 3 15 0 30.01 17.00 21.74 o 4 15 0 34.38 27.02 23.81 o 5 15 0 953.63 893.85 45.30 o 6 15 0 2285.06 2355.39 86.96 o 7 15 0 2529.07 2710.37 111.84 o 8 15 0 508.43 422.98 46.72 o 0 16 0 610.82 536.61 67.48 o 1 16 0 2540.39 2814.40 86.87 o 2 16 0 133.74 125.74 31.76 o 3 16 0 604.63 529.83 38.70 o 4 16 0 721.34 741.84 36.47 o 5 16 0 1131.80 1167.77 52.79 o 6 16 0 16.25 -1.97 29.74 o 7 16 0 98.47 41.48 39.26 o 1 17 0 357.83 384.68 46.37 o 2 17 0 1622.70 1590.49 71.18 o 3 17 0 1729.66 1649.98 66.08 o 4 17 0 4.53 18.84 32.45 o 5 17 0 31.35 30.01 36.31 o 6 17 0 1035.19 1117.85 74.03 o 0 18 0 831.81 855.65 80.82 o 1 18 0 1109.24 1146.84 69.76 o 2 18 0 13.64 7.51 43.17 o 3 18 0 46.08 51.27 45.28 o 4 18 0 2581.58 2660.59 76.78 o 5 18 0 49.69 7.80 38.83 o 1 19 0 656.30 550.13 58.61 o 2 19 0 558.26 511.29 56.03 o 3 19 0 1129.87 965.03 66.11 o -11 0 1 882.11 903.31 58.27 o -9 0 1 2962.93 2919.30 102.69 o -7 0 1 573.38 536.92 32.92 o -5 0 1 70689.18 72869.77 1679.37 o -3 0 1 25944.35 24634.70 355.92 o -1 0 1 104578.94 104914.03 2082.05 o 1 0 1 165337.94 159273.41 3248.86 o 3 0 1 6432.94 6695.33 106.30 o 5 0 1 3980.76 3789.72 174.40 o 7 0 1 3613.56 3850.31 77.36 o 9 0 1 11026.15 10976.67 324.98 o 11 0 1 234.23 292.74 59.92 o -12 1 1 60.31 70.28 32.75 o -11 1 1 1983.81 1901.26 53.27 o -10 1 1 1680.83 1720.92 46.68 o -9 1 1 704.68 704.68 30.89 o -8 1 1 2716.67 2870.33 52.13 o -7 1 1 2677.91 2693.68 48.73 o -6 1 1 29639.46 29870.14 253.49 o -5 1 1 3763.60 3860.88 45.83 o -4 1 1 310.99 260.26 16.03 o -3 1 1 20496.24 19662.62 203.21 o -2 1 1 358.16 396.01 11.79 o -1 1 1 7637.13 8178.69 97.81 o 0 1 1 7539.82 7950.30 81.82 o 1 1 1 15253.48 16623.54 195.12 o 2 1 1 49186.43 52396.37 428.34 o 3 1 1 67678.76 70319.98 628.99 o 4 1 1 14691.37 14759.95 140.75 o 5 1 1 3.70 18.16 9.28 o 6 1 1 12179.58 11707.09 118.70 o 7 1 1 3764.26 3595.50 92.46 o 8 1 1 5612.99 5834.07 82.80 o 9 1 1 41.80 23.66 20.87 o 10 1 1 26.34 -6.40 23.14 o 11 1 1 507.50 495.75 35.48 o 12 1 1 4.91 10.04 31.70 o -12 2 1 1123.48 1077.99 47.84 o -11 2 1 95.42 110.75 28.81 o -10 2 1 1939.10 2096.43 50.64 o -9 2 1 76.27 86.01 21.44 o -8 2 1 3510.99 3529.71 67.03 o -7 2 1 733.86 674.87 25.09 o -6 2 1 3165.50 3081.32 41.66 o -5 2 1 1748.52 1765.06 33.93 o -4 2 1 52233.20 52384.96 431.74 o -3 2 1 3025.24 2850.43 35.35 o -2 2 1 236.05 223.20 6.42 o -1 2 1 1185.38 1234.35 16.50 o 0 2 1 83454.61 84218.83 850.83 o 1 2 1 24324.74 24953.63 252.82 o 2 2 1 50010.12 54851.88 448.62 o 3 2 1 131.60 116.70 9.66 o 4 2 1 12738.43 12637.06 111.18 o 5 2 1 4891.54 4998.21 57.26 o 6 2 1 417.73 439.86 17.32 o 7 2 1 797.43 904.31 24.55 o 8 2 1 6493.55 6195.25 89.14 o 9 2 1 1600.00 1691.36 51.49 o 10 2 1 3423.80 3571.96 67.38 o 11 2 1 124.01 91.27 31.97 o 12 2 1 483.73 461.90 40.43 o -12 3 1 80.54 54.76 31.25 o -11 3 1 2466.96 2434.98 58.48 o -10 3 1 1247.15 1246.60 41.85 o -9 3 1 30.99 39.73 20.86 o -8 3 1 211.14 210.14 26.36 o -7 3 1 12446.80 11646.26 136.66 o -6 3 1 20.89 24.24 11.65 o -5 3 1 14908.16 15338.29 134.63 o -4 3 1 16746.79 16856.25 161.22 o -3 3 1 3666.72 3155.77 32.44 o -2 3 1 37763.43 38587.63 348.82 o -1 3 1 7047.41 7473.01 79.64 o 0 3 1 12267.82 13374.98 123.27 o 1 3 1 833.65 869.46 14.81 o 2 3 1 11508.56 12758.85 108.73 o 3 3 1 26091.56 24942.75 209.14 o 4 3 1 878.29 879.07 29.79 o 5 3 1 267.03 313.41 12.38 o 6 3 1 1468.05 1541.18 28.97 o 7 3 1 10775.95 10963.62 115.68 o 8 3 1 75.97 44.25 18.80 o 9 3 1 491.01 461.87 28.65 o 10 3 1 880.87 1082.50 39.50 o 11 3 1 371.45 381.73 33.13 o 12 3 1 664.10 673.85 96.35 o -12 4 1 741.29 746.48 42.45 o -11 4 1 11.45 -7.81 27.28 o -10 4 1 118.70 122.34 24.90 o -9 4 1 5654.35 5901.76 86.82 o -8 4 1 387.05 369.04 29.78 o -7 4 1 5626.89 5447.36 66.38 o -6 4 1 3072.21 3237.50 38.78 o -5 4 1 12878.13 12632.55 113.35 o -4 4 1 7899.98 8290.57 85.11 o -3 4 1 5062.55 5005.17 55.61 o -2 4 1 1655.88 1586.90 24.21 o -1 4 1 9583.73 9936.74 93.70 o 0 4 1 22547.87 21832.30 181.42 o 1 4 1 7184.60 6751.18 73.88 o 2 4 1 3191.18 3708.43 44.54 o 3 4 1 5850.77 5875.79 55.51 o 4 4 1 2508.48 2679.04 46.23 o 5 4 1 29957.64 30001.93 254.25 o 6 4 1 41.00 41.66 11.26 o 7 4 1 492.44 539.55 28.69 o 8 4 1 835.74 860.37 59.76 o 9 4 1 1519.40 1482.07 41.36 o 10 4 1 1129.02 1163.59 75.11 o 11 4 1 17.16 35.22 33.00 o 12 4 1 17.37 35.24 38.88 o -12 5 1 415.98 403.44 38.48 o -11 5 1 278.48 256.21 31.90 o -10 5 1 2930.33 2916.40 108.57 o -9 5 1 273.13 225.80 30.82 o -8 5 1 94.51 89.48 20.41 o -7 5 1 1534.46 1454.79 30.94 o -6 5 1 6914.67 6682.86 67.70 o -5 5 1 1866.89 1836.42 26.35 o -4 5 1 709.22 631.53 14.68 o -3 5 1 6544.26 6527.73 76.02 o -2 5 1 57484.08 57323.29 577.91 o -1 5 1 60016.11 60659.87 496.23 o 0 5 1 2093.68 2084.96 22.73 o 1 5 1 10577.18 10483.16 100.60 o 2 5 1 33212.90 33365.35 303.50 o 3 5 1 45.92 35.52 7.00 o 4 5 1 1720.18 1525.47 22.38 o 5 5 1 206.08 144.14 11.53 o 6 5 1 4114.84 4088.91 59.93 o 7 5 1 12.02 37.32 13.39 o 8 5 1 2555.16 2687.79 85.18 o 9 5 1 261.42 236.74 25.64 o 10 5 1 577.95 599.48 41.27 o 11 5 1 1045.37 1013.79 64.94 o -12 6 1 25.15 8.80 38.71 o -11 6 1 50.68 27.30 29.50 o -10 6 1 2304.77 2241.46 89.09 o -9 6 1 2650.33 2799.53 106.59 o -8 6 1 9115.98 9212.44 146.02 o -7 6 1 1238.43 1292.74 30.34 o -6 6 1 146.29 122.85 15.84 o -5 6 1 4609.59 4533.88 49.08 o -4 6 1 16893.67 15971.89 153.48 o -3 6 1 12908.88 13423.13 145.85 o -2 6 1 3010.21 3622.49 61.33 o -1 6 1 13970.10 14253.55 122.55 o 0 6 1 11236.00 12214.80 105.61 o 1 6 1 12261.35 12369.17 118.56 o 2 6 1 2080.31 2557.09 48.82 o 3 6 1 2084.74 1978.56 39.34 o 4 6 1 30930.92 31172.56 262.93 o 5 6 1 5263.91 4923.67 52.70 o 6 6 1 16479.26 16999.99 152.47 o 7 6 1 76.39 66.15 14.54 o 8 6 1 370.81 422.98 26.30 o 9 6 1 1197.43 1202.06 57.29 o 10 6 1 257.00 270.23 34.32 o 11 6 1 46.55 29.91 37.04 o -11 7 1 2094.17 2142.48 67.91 o -10 7 1 214.93 181.23 28.72 o -9 7 1 133.89 85.90 24.52 o -8 7 1 1.04 -8.40 19.70 o -7 7 1 3943.55 3911.09 54.78 o -6 7 1 30.78 49.30 12.62 o -5 7 1 684.84 623.82 20.52 o -4 7 1 9832.65 10931.74 110.27 o -3 7 1 22052.51 21353.57 225.67 o -2 7 1 1433.46 1534.67 24.26 o -1 7 1 54783.67 53187.09 438.00 o 0 7 1 343.57 379.57 15.77 o 1 7 1 6732.88 6372.99 59.86 o 2 7 1 256.61 291.44 13.57 o 3 7 1 17133.83 16804.87 160.80 o 4 7 1 0.53 9.76 10.41 o 5 7 1 425.47 441.59 26.89 o 6 7 1 1935.94 1955.04 34.24 o 7 7 1 4031.47 4107.04 50.95 o 8 7 1 681.05 635.80 42.77 o 9 7 1 36.83 14.33 27.57 o 10 7 1 16.66 8.66 30.98 o 11 7 1 2763.49 2857.12 98.00 o -11 8 1 44.11 26.66 35.14 o -10 8 1 1186.89 1053.98 48.09 o -9 8 1 2543.68 2545.98 64.21 o -8 8 1 5550.98 5908.23 85.51 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