#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219324.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_2219324_Fobs loop_ _publ_author_name 'Xing, Jing-Chun' 'Wang, Jing-Hua' 'Yan, Peng-Fei' 'Li, Guang-Ming' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)europium(III) ; _journal_coeditor_code FJ2142 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1206 _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 101.524 _cell_angle_gamma 90.000 _cell_length_a 11.6381 _cell_length_b 14.6804 _cell_length_c 14.8527 _exptl_crystal_F_000 1460.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file fj2142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 330.56 _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 50254.83 53707.78 1602.91 o 4 0 0 20296.60 20349.26 626.28 o 6 0 0 55144.21 53663.54 2642.81 o 8 0 0 431.63 422.53 34.62 o 10 0 0 15427.74 14833.38 560.21 o 12 0 0 1763.54 1677.78 64.59 o 14 0 0 265.63 283.27 59.74 o 2 1 0 2132.79 2222.40 29.15 o 3 1 0 20.85 85.90 22.16 o 4 1 0 21753.58 21110.42 392.49 o 5 1 0 717.07 762.80 18.24 o 6 1 0 172.10 256.61 13.45 o 7 1 0 139.05 174.65 17.41 o 8 1 0 11667.21 10933.95 267.36 o 9 1 0 1703.89 1625.95 52.46 o 10 1 0 7913.60 7482.71 190.44 o 11 1 0 433.36 445.91 20.57 o 12 1 0 1728.63 1597.70 106.88 o 13 1 0 5.48 8.75 9.71 o 14 1 0 6007.83 6032.57 181.74 o 1 2 0 3283.10 3291.31 35.78 o 2 2 0 40751.22 44719.00 1014.14 o 3 2 0 109.89 166.13 10.13 o 4 2 0 32697.44 31342.45 792.96 o 5 2 0 43.67 41.55 15.76 o 6 2 0 41649.34 40605.20 1005.53 o 7 2 0 14.85 36.47 13.31 o 8 2 0 405.22 353.45 25.90 o 9 2 0 529.83 482.36 29.17 o 10 2 0 7007.09 6904.02 131.50 o 11 2 0 6.73 20.37 12.11 o 12 2 0 2006.76 1876.65 36.45 o 13 2 0 32.75 24.75 18.37 o 14 2 0 609.83 621.18 55.02 o 1 3 0 24.89 33.42 3.65 o 2 3 0 18730.24 19038.30 273.61 o 3 3 0 5102.39 4883.53 62.19 o 4 3 0 23562.85 22466.57 416.43 o 5 3 0 1934.15 2245.00 31.89 o 6 3 0 1323.15 1350.08 38.84 o 7 3 0 1396.35 1395.76 45.68 o 8 3 0 4228.72 4310.60 92.74 o 9 3 0 164.50 172.25 9.81 o 10 3 0 4393.50 4114.25 63.68 o 11 3 0 149.07 167.58 11.15 o 12 3 0 655.02 640.22 18.25 o 13 3 0 17.09 -20.18 48.07 o 14 3 0 6260.92 6381.55 179.46 o 0 4 0 46110.79 47153.68 1337.23 o 1 4 0 332.23 580.23 12.36 o 2 4 0 17278.73 17614.50 250.82 o 3 4 0 12265.44 13177.72 327.74 o 4 4 0 24105.42 23139.86 467.00 o 5 4 0 2601.63 2601.38 47.67 o 6 4 0 15828.02 15320.08 308.92 o 7 4 0 386.38 346.66 15.18 o 8 4 0 5840.74 5501.33 87.36 o 9 4 0 461.83 481.86 26.46 o 10 4 0 15185.54 14256.38 325.66 o 11 4 0 0.54 6.98 14.17 o 12 4 0 1306.58 1327.35 60.79 o 13 4 0 50.04 38.41 23.44 o 14 4 0 870.95 986.56 85.19 o 1 5 0 522.12 507.01 11.30 o 2 5 0 1797.60 1840.48 21.89 o 3 5 0 649.19 635.13 17.78 o 4 5 0 13260.38 13123.98 246.99 o 5 5 0 237.73 291.25 12.16 o 6 5 0 549.80 671.52 28.19 o 7 5 0 1679.05 1616.53 35.65 o 8 5 0 9546.76 9356.83 160.30 o 9 5 0 90.64 103.34 13.80 o 10 5 0 5074.99 4958.78 111.01 o 11 5 0 646.65 665.81 41.10 o 12 5 0 1106.47 1273.27 97.82 o 13 5 0 67.27 81.29 27.68 o 14 5 0 5592.18 5882.90 363.29 o 0 6 0 60511.11 60091.67 2005.84 o 1 6 0 420.22 603.36 12.12 o 2 6 0 32304.86 32381.70 603.18 o 3 6 0 6118.03 6209.34 84.42 o 4 6 0 40707.51 43333.68 890.80 o 5 6 0 989.70 955.19 21.02 o 6 6 0 14302.83 13580.46 255.18 o 7 6 0 93.48 75.74 12.02 o 8 6 0 9433.81 8920.71 155.89 o 9 6 0 8.94 -0.27 14.08 o 10 6 0 13672.91 12991.39 475.98 o 11 6 0 90.22 123.15 16.97 o 12 6 0 1522.69 1598.44 58.23 o 13 6 0 469.95 555.55 91.19 o 14 6 0 1499.24 1617.66 86.49 o 1 7 0 406.93 393.95 14.22 o 2 7 0 761.93 879.28 23.76 o 3 7 0 315.05 302.39 12.13 o 4 7 0 9723.79 9936.69 151.75 o 5 7 0 300.13 299.65 15.80 o 6 7 0 966.83 931.24 24.49 o 7 7 0 541.89 544.44 35.52 o 8 7 0 4201.09 4052.50 93.75 o 9 7 0 283.22 279.55 26.57 o 10 7 0 2189.88 2183.17 61.10 o 11 7 0 2163.95 2110.05 109.33 o 12 7 0 1991.44 2093.13 101.63 o 13 7 0 0.18 -10.75 19.74 o 0 8 0 45874.32 45161.93 1397.42 o 1 8 0 306.48 251.69 11.25 o 2 8 0 20228.47 20240.14 339.79 o 3 8 0 6090.15 5848.68 76.47 o 4 8 0 14868.07 14669.47 195.70 o 5 8 0 322.17 316.48 9.48 o 6 8 0 14750.51 14062.40 277.99 o 7 8 0 1875.02 1863.88 51.20 o 8 8 0 5387.83 5217.34 111.91 o 9 8 0 2.48 6.60 11.37 o 10 8 0 2420.73 2396.94 84.09 o 11 8 0 767.99 769.42 40.09 o 12 8 0 706.70 683.13 42.64 o 13 8 0 717.59 754.80 53.50 o 1 9 0 753.59 702.67 16.69 o 2 9 0 7.28 22.92 7.97 o 3 9 0 2201.97 2156.76 33.32 o 4 9 0 4489.35 4383.38 52.61 o 5 9 0 115.93 159.88 9.96 o 6 9 0 129.97 175.22 16.80 o 7 9 0 1813.67 1861.18 56.11 o 8 9 0 886.18 943.85 60.30 o 9 9 0 1292.81 1273.07 38.82 o 10 9 0 3286.10 3237.77 89.39 o 11 9 0 748.18 744.16 84.66 o 12 9 0 1701.04 1803.99 71.03 o 13 9 0 18.67 0.87 16.17 o 0 10 0 29984.46 28818.12 846.35 o 1 10 0 357.56 349.85 15.70 o 2 10 0 20331.07 19512.58 339.14 o 3 10 0 7796.30 7378.78 161.27 o 4 10 0 11139.85 11083.49 192.03 o 5 10 0 4227.41 4394.82 61.22 o 6 10 0 6957.88 6884.79 126.13 o 7 10 0 3471.62 3335.24 88.85 o 8 10 0 994.83 992.22 90.27 o 9 10 0 228.36 278.50 21.60 o 10 10 0 3061.22 3111.51 99.05 o 11 10 0 384.06 460.69 42.94 o 12 10 0 1292.13 1327.46 60.10 o 1 11 0 3106.22 3104.46 50.87 o 2 11 0 4.82 22.67 8.24 o 3 11 0 684.60 659.00 23.69 o 4 11 0 178.25 151.75 11.67 o 5 11 0 1.64 9.44 6.05 o 6 11 0 2415.60 2359.38 70.96 o 7 11 0 554.70 549.05 25.33 o 8 11 0 1594.60 1631.65 85.77 o 9 11 0 789.76 788.25 61.35 o 10 11 0 2358.46 2469.62 154.49 o 11 11 0 446.65 482.92 27.86 o 12 11 0 1575.19 1534.53 91.49 o 0 12 0 21087.82 20568.16 629.35 o 1 12 0 146.13 152.42 11.82 o 2 12 0 12343.01 11952.88 202.83 o 3 12 0 2540.10 2499.89 48.14 o 4 12 0 12274.81 11976.35 178.24 o 5 12 0 488.08 491.01 16.27 o 6 12 0 6084.42 5547.32 235.98 o 7 12 0 343.51 344.05 27.12 o 8 12 0 3709.14 3759.41 173.62 o 9 12 0 38.06 39.71 19.41 o 10 12 0 2212.25 2160.64 118.21 o 11 12 0 56.44 24.69 14.85 o 1 13 0 3569.48 3481.40 67.38 o 2 13 0 438.92 420.94 18.82 o 3 13 0 38.90 31.87 11.76 o 4 13 0 2600.59 2411.59 59.80 o 5 13 0 218.01 200.68 13.42 o 6 13 0 1875.11 1817.29 53.68 o 7 13 0 2862.17 2791.34 124.20 o 8 13 0 926.72 966.82 45.25 o 9 13 0 91.11 98.59 19.52 o 10 13 0 1525.15 1650.92 90.11 o 0 14 0 3678.49 3469.63 100.24 o 1 14 0 33.76 43.78 14.80 o 2 14 0 11010.25 10548.78 200.12 o 3 14 0 1192.97 1186.75 33.86 o 4 14 0 5786.28 5670.65 106.50 o 5 14 0 266.64 308.06 18.37 o 6 14 0 2291.53 2261.57 59.36 o 7 14 0 786.53 772.18 45.02 o 8 14 0 3480.25 3514.90 179.40 o 9 14 0 119.44 107.01 18.38 o 10 14 0 812.17 862.78 60.28 o 1 15 0 464.42 506.85 22.97 o 2 15 0 166.81 176.73 16.10 o 3 15 0 202.09 202.35 14.77 o 4 15 0 157.46 171.99 13.93 o 5 15 0 0.87 3.81 8.21 o 6 15 0 1294.52 1262.98 91.51 o 7 15 0 893.27 884.02 38.98 o 8 15 0 1332.63 1305.91 72.95 o 9 15 0 0.52 0.98 12.00 o 0 16 0 2623.48 2671.49 92.65 o 1 16 0 135.99 148.25 17.20 o 2 16 0 4565.51 4513.56 116.21 o 3 16 0 338.94 368.41 17.13 o 4 16 0 1616.52 1582.81 78.09 o 5 16 0 80.47 81.78 15.68 o 6 16 0 1350.51 1297.68 83.65 o 7 16 0 706.01 648.16 38.86 o 8 16 0 1940.67 1790.79 75.16 o 1 17 0 163.20 138.08 28.18 o 2 17 0 388.19 432.93 21.20 o 3 17 0 125.21 83.20 20.80 o 4 17 0 92.64 104.07 14.18 o 5 17 0 132.57 117.11 18.45 o 6 17 0 737.91 808.67 92.88 o 0 18 0 1350.29 1329.17 57.72 o 1 18 0 235.02 224.20 22.34 o 2 18 0 3590.94 3734.84 92.70 o 3 18 0 727.58 663.48 26.99 o 4 18 0 2347.15 2343.21 127.77 o 1 19 0 39.46 -3.76 24.33 o -13 0 1 1038.68 1022.47 41.06 o -11 0 1 4796.03 4738.15 118.09 o -9 0 1 4125.75 4100.91 135.31 o -7 0 1 176.60 317.69 26.51 o -5 0 1 33.07 17.80 11.08 o -3 0 1 27968.64 28745.73 944.57 o 3 0 1 685.17 887.49 24.20 o 5 0 1 7203.58 6581.12 122.81 o 7 0 1 29279.82 26840.38 1027.65 o 9 0 1 3106.13 3001.45 120.27 o 11 0 1 19189.25 19233.39 809.46 o 13 0 1 7085.11 7337.56 339.06 o -14 1 1 15.06 23.45 23.76 o -13 1 1 7524.21 7091.77 191.99 o -12 1 1 5.02 9.26 6.84 o -11 1 1 5708.07 5621.12 109.31 o -10 1 1 3499.52 3272.21 83.52 o -9 1 1 5550.87 5407.30 94.22 o -8 1 1 1386.75 1313.43 55.89 o -7 1 1 66017.76 64807.13 2373.76 o -6 1 1 27.18 46.87 12.07 o -5 1 1 34461.77 35316.93 953.06 o -4 1 1 14.93 27.56 4.24 o -3 1 1 45828.39 47425.74 947.72 o -2 1 1 489.40 555.75 4.54 o 2 1 1 7861.47 8084.72 93.00 o 3 1 1 24312.36 23953.20 458.19 o 4 1 1 550.53 503.86 17.21 o 5 1 1 30182.07 31417.93 683.86 o 6 1 1 39.34 38.28 10.14 o 7 1 1 23034.17 22033.90 458.23 o 8 1 1 1782.38 1606.35 51.44 o 9 1 1 1310.50 1232.51 57.39 o 10 1 1 312.80 295.14 45.89 o 11 1 1 10.70 30.65 20.62 o 12 1 1 202.46 179.71 31.09 o 13 1 1 1314.03 1306.28 62.92 o 14 1 1 3.14 161.93 144.50 o -14 2 1 18.49 13.98 18.21 o -13 2 1 881.58 850.59 93.21 o -12 2 1 8.17 13.39 9.70 o -11 2 1 4650.94 4511.28 73.46 o -10 2 1 170.13 224.13 18.19 o -9 2 1 359.32 365.73 11.10 o -8 2 1 20.30 22.16 6.87 o -7 2 1 2163.19 2105.11 58.27 o -6 2 1 1009.13 1014.61 15.84 o -5 2 1 7390.16 8216.04 174.83 o -4 2 1 26.92 52.35 4.15 o -3 2 1 14825.08 15354.20 498.68 o -2 2 1 2503.63 2788.86 31.55 o -1 2 1 3800.94 4023.37 116.50 o 0 2 1 1268.98 1226.56 11.68 o 1 2 1 29808.26 33110.19 541.42 o 2 2 1 64.01 82.47 5.23 o 3 2 1 2978.92 3243.80 46.73 o 4 2 1 1402.42 1195.77 23.49 o 5 2 1 4787.34 4390.31 72.46 o 6 2 1 1094.94 1123.57 26.86 o 7 2 1 27183.61 25116.51 547.11 o 8 2 1 295.25 377.04 23.10 o 9 2 1 2500.58 2392.21 56.79 o 10 2 1 12.08 29.12 22.61 o 11 2 1 8053.58 8205.77 255.53 o 12 2 1 32.13 16.74 22.16 o 13 2 1 4372.82 4704.05 223.53 o 14 2 1 2.99 -14.81 40.37 o -14 3 1 13.02 -19.12 29.96 o -13 3 1 6626.00 6641.98 263.67 o -12 3 1 103.49 78.19 10.09 o -11 3 1 3373.40 3422.24 54.62 o -10 3 1 168.25 176.78 12.02 o -9 3 1 10288.15 10291.50 164.22 o -8 3 1 188.86 187.13 7.63 o -7 3 1 29588.72 29096.74 499.29 o -6 3 1 1780.81 1796.01 21.22 o -5 3 1 2449.19 2109.93 21.14 o -4 3 1 1049.43 1079.15 17.45 o -3 3 1 76772.10 80172.09 1853.08 o -2 3 1 6529.85 6517.92 132.51 o -1 3 1 23152.38 24288.29 379.41 o 0 3 1 362.55 365.70 6.77 o 1 3 1 260.81 364.45 13.66 o 2 3 1 354.68 399.46 23.33 o 3 3 1 43941.57 46990.40 1464.55 o 4 3 1 1493.25 1578.47 23.33 o 5 3 1 743.19 572.81 30.41 o 6 3 1 16.63 33.77 10.42 o 7 3 1 14900.39 14313.11 273.13 o 8 3 1 285.09 260.85 19.91 o 9 3 1 2821.66 2742.43 114.21 o 10 3 1 646.64 640.96 33.41 o 11 3 1 4.89 2.32 10.42 o 12 3 1 91.96 91.55 27.50 o 13 3 1 1437.83 1423.48 61.30 o 14 3 1 3.09 -40.95 40.95 o -14 4 1 322.15 294.61 39.12 o -13 4 1 739.21 773.10 59.64 o -12 4 1 8.50 7.92 21.22 o -11 4 1 6265.55 5972.38 142.22 o -10 4 1 24.07 39.21 17.48 o -9 4 1 826.50 863.49 31.26 o -8 4 1 157.37 187.43 15.95 o -7 4 1 4069.89 3868.89 69.07 o -6 4 1 1122.30 1055.16 33.47 o -5 4 1 901.75 1002.07 21.51 o -4 4 1 6879.83 7048.56 100.80 o -3 4 1 11431.13 11656.36 150.07 o -2 4 1 124.72 194.11 12.16 o -1 4 1 2239.40 2367.07 26.13 o 0 4 1 222.84 260.22 7.61 o 1 4 1 52286.95 54856.00 1205.40 o 2 4 1 2811.31 2667.12 49.76 o 3 4 1 10024.01 10394.70 198.75 o 4 4 1 5795.13 5851.00 86.02 o 5 4 1 3304.26 3010.35 49.17 o 6 4 1 0.89 -0.76 7.05 o 7 4 1 32997.59 31403.28 655.66 o 8 4 1 109.60 101.57 12.72 o 9 4 1 2929.06 2794.58 60.16 o 10 4 1 484.99 537.14 26.14 o 11 4 1 8121.10 7960.51 205.39 o 12 4 1 277.56 359.21 46.81 o 13 4 1 4367.04 4389.71 148.53 o 14 4 1 235.74 197.26 32.54 o -14 5 1 3.30 -8.88 18.70 o -13 5 1 5152.13 5124.96 137.03 o -12 5 1 147.17 183.98 26.70 o -11 5 1 5280.16 5269.51 120.92 o -10 5 1 1405.23 1367.32 55.79 o -9 5 1 15449.81 15094.45 368.71 o -8 5 1 154.87 141.17 13.28 o -7 5 1 21858.90 21293.89 458.61 o -6 5 1 8.78 29.34 9.00 o -5 5 1 4669.24 4465.24 62.43 o -4 5 1 2162.63 2326.59 36.92 o -3 5 1 70150.04 73306.85 1881.77 o -2 5 1 2136.66 2061.13 25.50 o -1 5 1 27717.04 27351.08 448.43 o 0 5 1 1020.25 985.81 31.69 o 1 5 1 13316.03 13318.37 173.13 o 2 5 1 4.98 25.22 6.66 o 3 5 1 74469.19 79042.98 2105.46 o 4 5 1 81.75 112.57 12.49 o 5 5 1 5934.06 6019.79 108.61 o 6 5 1 1654.17 1684.96 38.10 o 7 5 1 7020.88 6644.56 118.92 o 8 5 1 218.48 211.28 19.59 o 9 5 1 6994.86 6723.20 126.91 o 10 5 1 610.00 598.01 59.34 o 11 5 1 1.62 -10.63 12.70 o 12 5 1 30.99 38.09 21.91 o 13 5 1 962.77 980.94 70.40 o 14 5 1 147.76 155.50 38.58 o -14 6 1 355.42 443.54 88.32 o -13 6 1 574.47 664.33 47.83 o -12 6 1 246.23 255.19 30.48 o -11 6 1 3676.03 3788.87 111.86 o -10 6 1 35.69 55.15 13.88 o -9 6 1 649.14 663.61 24.34 o -8 6 1 362.55 387.37 23.51 o -7 6 1 4954.35 4750.44 78.60 o -6 6 1 1258.29 1181.26 27.27 o -5 6 1 0.73 -5.43 10.19 o -4 6 1 3784.60 3556.66 48.85 o -3 6 1 12494.17 12691.79 175.03 o -2 6 1 1521.21 1712.01 21.66 o -1 6 1 5593.12 5689.50 64.54 o 0 6 1 301.43 694.42 12.97 o 1 6 1 58594.25 61145.89 1467.49 o 2 6 1 1704.38 1667.75 20.36 o 3 6 1 18903.57 20350.99 338.00 o 4 6 1 15353.60 16030.61 399.12 o 5 6 1 10414.25 10789.76 193.10 o 6 6 1 1103.06 1125.82 31.42 o 7 6 1 32943.34 32226.25 698.67 o 8 6 1 108.36 130.16 14.90 o 9 6 1 11083.64 10329.92 207.51 o 10 6 1 1214.51 1205.21 55.74 o 11 6 1 6756.36 6795.42 216.80 o 12 6 1 392.84 374.01 29.40 o 13 6 1 3682.95 3723.39 117.02 o -13 7 1 4235.97 4456.37 145.12 o -12 7 1 34.22 60.65 21.10 o -11 7 1 2833.28 2680.90 59.80 o -10 7 1 2018.20 1907.53 51.37 o -9 7 1 12290.03 11756.00 392.16 o -8 7 1 280.18 242.53 19.11 o -7 7 1 23828.94 23888.64 575.86 o -6 7 1 1977.13 1997.62 58.53 o -5 7 1 9105.06 8891.59 152.62 o -4 7 1 1292.07 1332.28 27.97 o -3 7 1 57561.55 59246.64 1458.84 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