#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/19/2221918.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_2221918_Fobs loop_ _publ_author_name 'Zhao, Qi-Hua' 'Chen, Hong-Yan' 'Li, Li-Nan' 'Xie, Ming-Jin' _publ_section_title ; Tris[2-(2-pyridyliminomethyl)phenolato(0.67{-})]europium(III) nitrate ; _journal_coeditor_code BQ2130 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m697 _journal_volume 65 _journal_year 2009 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.0398 _cell_length_b 14.0398 _cell_length_c 28.5093 _exptl_crystal_F_000 2418.00 _reflns_d_resolution_high 0.7466 _[local]_cod_data_source_file bq2130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 722.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 115821.02 93075.71 1325.07 o 0 3 0 29707.57 28657.13 563.24 o -2 4 0 107114.17 109175.41 1513.86 o -4 5 0 134240.64 141552.56 2370.63 o -1 5 0 37758.00 41928.55 759.17 o -3 6 0 70211.43 71165.79 1144.51 o 0 6 0 60072.95 61626.32 1193.87 o -5 7 0 123407.40 124845.74 2260.17 o -2 7 0 29535.86 30937.17 693.20 o -7 8 0 85971.42 83891.73 1760.14 o -4 8 0 80388.28 80761.21 1439.64 o -1 8 0 38428.68 39403.73 917.58 o -6 9 0 18772.53 18521.96 708.16 o -3 9 0 25212.59 25005.83 685.08 o 0 9 0 48756.71 49345.36 1321.80 o -8 10 0 31350.34 31450.38 1036.59 o -5 10 0 29408.10 28478.16 935.73 o -2 10 0 21784.99 21959.14 1053.56 o -10 11 0 9976.05 10776.60 863.39 o -7 11 0 19370.85 20357.88 828.70 o -4 11 0 44948.34 44264.14 1333.77 o -1 11 0 5999.03 5844.41 963.13 o -9 12 0 19767.88 23333.67 1051.13 o -6 12 0 22810.27 25020.90 954.64 o -3 12 0 30344.60 31731.90 2521.51 o 0 12 0 12189.14 12623.48 1256.39 o -11 13 0 13679.75 12858.87 1046.37 o -8 13 0 12882.17 14490.92 902.20 o -5 13 0 9071.38 10476.21 1035.86 o -2 13 0 14361.60 15664.14 1944.23 o -13 14 0 3439.20 3744.64 1414.56 o -10 14 0 17406.72 17025.04 1023.99 o -7 14 0 7737.32 8323.50 887.64 o -4 14 0 6771.07 7610.75 1058.02 o -1 14 0 8034.99 7079.02 1161.34 o -12 15 0 7333.61 7870.68 1000.19 o -9 15 0 4617.66 4310.25 778.67 o -6 15 0 5841.34 4938.52 942.93 o -3 15 0 12488.95 12532.72 2577.87 o 0 15 0 5402.24 5286.19 1140.96 o -14 16 0 2758.64 2113.90 845.62 o -11 16 0 5068.82 4244.20 833.57 o -8 16 0 16415.91 18721.98 1349.63 o -5 16 0 3475.02 5249.59 1078.81 o -2 16 0 8308.64 10305.59 2655.88 o -13 17 0 3062.31 2006.71 1096.00 o -10 17 0 5356.57 5592.68 947.81 o -7 17 0 6272.18 5513.39 1143.40 o -4 17 0 4111.27 2074.94 1959.81 o -12 18 0 4284.36 2549.74 975.32 o -9 18 0 3690.45 4096.66 906.51 o -6 18 0 1237.17 2562.22 2184.88 o -1 1 1 85689.29 96596.11 1601.22 o -3 2 1 4361.66 5215.12 302.02 o 0 2 1 50517.86 59424.78 908.46 o -5 3 1 113.14 179.04 140.41 o -2 3 1 539.68 681.00 204.74 o 1 3 1 6512.69 6030.22 272.27 o -7 4 1 11341.76 11057.42 439.81 o -4 4 1 11018.79 10024.38 325.90 o -1 4 1 92848.75 85531.93 1244.61 o 2 4 1 13600.98 13644.54 443.98 o -9 5 1 7593.82 7215.12 473.52 o -6 5 1 5178.18 4926.47 306.60 o -3 5 1 40838.61 36769.75 769.34 o 0 5 1 15623.94 14142.45 445.94 o 3 5 1 24151.02 24860.56 625.01 o -11 6 1 6673.34 6750.16 549.39 o -8 6 1 9033.03 9069.98 480.51 o -5 6 1 25361.15 25012.77 724.61 o -2 6 1 17893.20 16508.37 471.09 o 1 6 1 36765.54 36113.56 809.42 o 4 6 1 8037.11 8821.56 556.83 o -13 7 1 1632.82 1316.02 546.58 o -10 7 1 17647.43 18991.93 981.93 o -7 7 1 33404.15 35990.23 975.86 o -4 7 1 43227.39 42636.26 945.31 o -1 7 1 26574.27 27769.91 1086.96 o 2 7 1 3186.77 3258.48 420.12 o 5 7 1 4661.08 4213.79 572.73 o -15 8 1 3014.49 2029.49 669.55 o -12 8 1 4301.98 4472.64 756.07 o -9 8 1 22155.38 22005.20 994.26 o -6 8 1 6911.86 8088.27 595.74 o -3 8 1 22203.38 22451.57 609.74 o 0 8 1 4473.83 4503.27 450.73 o 3 8 1 7019.35 6885.91 591.89 o 6 8 1 1342.72 1334.15 584.46 o -17 9 1 3756.96 3572.59 862.78 o -14 9 1 1995.73 1405.67 1151.94 o -11 9 1 11448.69 11531.88 1010.01 o -8 9 1 20611.07 22438.28 867.11 o -5 9 1 5879.45 6320.18 517.24 o -2 9 1 5554.78 6639.33 503.34 o 1 9 1 9679.58 9105.67 683.64 o 4 9 1 5708.26 5156.16 761.48 o 7 9 1 1149.35 1410.45 706.58 o -16 10 1 1033.44 790.42 737.04 o -13 10 1 39.94 371.63 590.85 o -10 10 1 2655.47 2709.76 535.19 o -7 10 1 3919.17 4647.37 462.07 o -4 10 1 111.96 220.75 282.99 o -1 10 1 4380.18 3409.26 531.48 o 2 10 1 3219.79 2879.41 634.75 o 5 10 1 3705.14 3067.42 738.02 o 8 10 1 1473.85 900.53 844.98 o -18 11 1 215.07 -1740.19 1740.19 o -15 11 1 6322.58 6262.18 1054.03 o -12 11 1 3086.84 1768.21 713.88 o -9 11 1 4512.77 4317.41 628.71 o -6 11 1 8208.94 9691.01 679.80 o -3 11 1 6268.53 6500.47 901.48 o 0 11 1 6850.83 6760.13 1262.58 o 3 11 1 2020.22 1628.97 527.25 o 6 11 1 598.21 744.91 735.74 o -17 12 1 1199.39 1758.73 856.35 o -14 12 1 1208.89 843.08 749.76 o -11 12 1 973.34 920.53 529.12 o -8 12 1 6258.62 5907.56 643.94 o -5 12 1 13671.93 13636.52 1225.52 o -2 12 1 455.26 92.53 543.26 o 1 12 1 2492.13 3332.24 911.47 o 4 12 1 3412.11 2394.54 809.89 o -16 13 1 1737.98 1424.09 941.93 o -13 13 1 5545.52 2729.65 1744.19 o -10 13 1 3950.67 4195.24 622.33 o -7 13 1 3461.70 4281.29 541.73 o -4 13 1 7674.45 7258.51 970.85 o -1 13 1 3243.45 3419.97 857.42 o 2 13 1 1146.19 1027.12 700.54 o -15 14 1 3033.78 4359.69 1117.62 o -12 14 1 1336.90 619.79 629.16 o -9 14 1 871.08 460.44 494.30 o -6 14 1 3958.43 3809.70 735.09 o -3 14 1 5317.89 3755.44 889.51 o 0 14 1 540.24 154.36 783.35 o 3 14 1 871.12 2550.35 1063.91 o -14 15 1 1347.39 1309.87 757.86 o -11 15 1 1707.83 1304.08 573.87 o -8 15 1 6678.16 7618.85 957.55 o -5 15 1 191.40 -323.08 596.70 o -2 15 1 2894.33 1584.21 891.27 o 1 15 1 800.53 1411.38 965.44 o -16 16 1 1028.81 1931.94 2094.40 o -13 16 1 1487.77 1700.67 788.02 o -10 16 1 3154.24 3646.69 824.45 o -7 16 1 2139.90 2829.46 796.79 o -4 16 1 1376.61 2151.15 951.85 o -1 16 1 2510.38 946.50 1247.68 o -15 17 1 747.76 1973.56 1131.54 o -12 17 1 586.85 -599.32 599.32 o -9 17 1 1204.71 -677.61 786.40 o -6 17 1 572.11 -387.11 869.01 o -3 17 1 1235.46 1047.71 1939.66 o -11 18 1 586.95 1763.28 868.59 o -8 18 1 898.41 817.90 972.04 o 0 1 2 84507.27 60871.50 887.05 o -2 2 2 6001.22 4088.94 235.70 o 1 2 2 88121.04 76845.38 1184.94 o -4 3 2 12321.87 12027.44 335.95 o -1 3 2 147811.55 136273.72 1800.06 o 2 3 2 79381.76 84174.71 1368.92 o -6 4 2 27200.48 27900.41 609.79 o -3 4 2 14390.43 14093.51 459.40 o 0 4 2 1610.12 1981.54 203.60 o 3 4 2 26562.77 28342.20 655.00 o -8 5 2 3500.81 3833.38 305.07 o -5 5 2 10597.51 12134.09 495.36 o -2 5 2 18567.69 20065.92 472.88 o 1 5 2 1978.64 2265.20 245.68 o 4 5 2 18822.39 20884.34 729.05 o -10 6 2 2158.54 2394.46 401.15 o -7 6 2 27731.01 28633.89 704.97 o -4 6 2 1650.12 1738.16 261.55 o -1 6 2 4533.74 4893.14 298.95 o 2 6 2 18607.48 19137.98 591.69 o 5 6 2 7067.38 6526.88 775.97 o -12 7 2 3565.78 2335.29 667.89 o -9 7 2 3490.30 3624.43 425.70 o -6 7 2 24795.83 26803.26 1021.88 o -3 7 2 2621.15 2478.93 253.12 o 0 7 2 11444.95 12483.33 563.31 o 3 7 2 4137.71 5197.21 520.72 o 6 7 2 3979.88 4370.38 670.26 o -14 8 2 2440.86 2249.30 638.12 o -11 8 2 2921.14 3281.07 723.92 o -8 8 2 55.15 32.35 422.48 o -5 8 2 36524.51 38324.30 931.20 o -2 8 2 8886.86 9993.50 593.51 o 1 8 2 10049.78 11426.75 667.80 o 4 8 2 1857.40 1646.79 419.10 o 7 8 2 4983.03 6623.11 859.08 o -16 9 2 842.75 735.16 761.69 o -13 9 2 5075.70 3521.33 738.81 o -10 9 2 2317.08 2552.16 566.91 o -7 9 2 9453.53 10131.80 707.58 o -4 9 2 10493.14 11519.97 578.77 o -1 9 2 8553.42 9805.96 620.59 o 2 9 2 3503.17 4440.07 574.47 o 5 9 2 1301.36 1593.16 532.62 o 8 9 2 670.03 744.38 842.87 o -18 10 2 190.79 1159.06 1138.36 o -15 10 2 260.83 -88.03 645.01 o -12 10 2 7724.91 6444.70 935.60 o -9 10 2 6054.28 6369.25 691.78 o -6 10 2 25077.18 26812.29 935.97 o -3 10 2 7597.96 8242.29 543.48 o 0 10 2 8390.05 8116.27 882.42 o 3 10 2 3348.13 4051.90 629.26 o 6 10 2 966.11 1700.52 704.23 o -17 11 2 964.00 3136.87 1029.39 o -14 11 2 5483.01 4970.68 944.63 o -11 11 2 2395.98 1711.10 552.14 o -8 11 2 7116.34 6852.74 636.71 o -5 11 2 18026.87 19950.08 1068.82 o -2 11 2 362.12 811.24 473.51 o 1 11 2 1996.29 2511.88 756.37 o 4 11 2 1388.12 2092.41 581.82 o 7 11 2 1123.85 2012.23 924.74 o -16 12 2 1399.03 1490.37 889.39 o -13 12 2 7146.70 6932.09 1085.13 o -10 12 2 1319.11 1929.30 484.80 o -7 12 2 5908.77 5733.82 619.44 o -4 12 2 1051.33 1198.59 484.13 o -1 12 2 3741.39 4451.88 855.60 o 2 12 2 1852.81 1299.41 830.67 o 5 12 2 373.27 355.08 1161.64 o -15 13 2 481.74 723.44 846.24 o -12 13 2 637.53 1732.19 805.29 o -9 13 2 2272.86 2096.78 531.28 o -6 13 2 137.11 454.70 440.02 o -3 13 2 1311.91 1569.32 665.28 o 0 13 2 2557.43 2323.69 862.43 o 3 13 2 822.44 1344.66 727.28 o -17 14 2 457.52 1921.15 1882.59 o -14 14 2 1100.30 -100.03 963.51 o -11 14 2 2746.85 3109.42 677.29 o -8 14 2 35.47 -397.92 397.92 o -5 14 2 6222.93 6387.26 1485.01 o -2 14 2 2308.29 2191.78 1101.40 o 1 14 2 1423.37 1429.85 913.45 o -16 15 2 410.30 675.96 2482.79 o -13 15 2 501.92 403.62 659.28 o -10 15 2 2003.95 1373.97 572.42 o -7 15 2 2389.94 2683.37 732.06 o -4 15 2 3561.30 4538.04 980.24 o -1 15 2 827.06 702.44 935.45 o 2 15 2 898.67 -292.52 1632.23 o -15 16 2 951.40 935.71 885.21 o -12 16 2 2265.53 2359.53 679.28 o -9 16 2 1984.95 2477.83 781.22 o -6 16 2 1524.86 1289.18 785.16 o -3 16 2 1565.07 802.50 913.07 o -14 17 2 397.85 -279.21 896.59 o -11 17 2 1897.39 1159.83 758.98 o -8 17 2 336.37 462.55 690.15 o -5 17 2 1213.19 1335.36 818.38 o -2 17 2 134.37 1492.91 2259.93 o -13 18 2 1611.47 656.96 1200.40 o -10 18 2 1205.02 -307.91 809.40 o -7 18 2 214.92 -1606.01 1606.01 o 0 0 3 349793.66 340912.63 18608.97 o 1 1 3 167042.20 177814.50 2431.96 o -1 2 3 20225.04 27093.20 477.94 o 2 2 3 87054.05 80448.03 1281.70 o -3 3 3 33250.57 33248.08 616.47 o 0 3 3 76234.45 75589.38 1115.47 o 3 3 3 79347.05 71720.02 1172.40 o -5 4 3 68301.57 61188.01 1076.32 o -2 4 3 13802.62 12158.25 353.99 o 1 4 3 107092.81 97223.28 1567.08 o 4 4 3 38731.94 36759.99 903.98 o -7 5 3 16282.03 15486.84 488.87 o -4 5 3 69344.93 62985.72 1246.18 o -1 5 3 82078.09 74217.87 1174.05 o 2 5 3 141121.38 140102.77 2214.87 o 5 5 3 26343.00 26336.21 846.47 o -9 6 3 38282.98 39279.30 872.34 o -6 6 3 57416.05 53564.19 1192.37 o -3 6 3 64451.02 56986.36 1030.77 o 0 6 3 57223.82 53923.87 1070.10 o 3 6 3 37233.52 38371.28 1076.05 o 6 6 3 13142.61 14194.25 1005.51 o -11 7 3 28872.01 27771.49 1175.33 o -8 7 3 49483.27 49110.80 1211.60 o -5 7 3 50584.26 50175.75 1062.59 o -2 7 3 47894.19 43665.87 871.98 o 1 7 3 30114.23 29380.66 775.52 o 4 7 3 21888.04 21600.56 858.72 o 7 7 3 5940.94 6796.86 842.15 o -13 8 3 10651.52 10968.18 1092.79 o -10 8 3 18775.90 16765.48 886.76 o -7 8 3 75108.28 79310.96 1683.37 o -4 8 3 86429.07 86404.66 1735.23 o -1 8 3 32648.63 31138.25 1314.87 o 2 8 3 25183.96 26079.38 943.41 o 5 8 3 11344.14 11193.93 746.41 o 8 8 3 12093.84 11895.45 1128.25 o -15 9 3 3046.50 2956.51 841.98 o -12 9 3 36710.31 36677.57 1696.21 o -9 9 3 35268.40 36804.36 1268.86 o -6 9 3 27867.81 28926.57 925.79 o -3 9 3 40959.14 39557.61 1009.36 o 0 9 3 22833.42 24124.64 931.93 o 3 9 3 16892.56 18878.08 969.05 o 6 9 3 7135.64 8192.21 944.68 o 9 9 3 4800.86 6526.86 1887.22 o -17 10 3 3922.87 3123.53 1454.68 o -14 10 3 10638.80 10560.47 1165.06 o -11 10 3 19349.23 19688.74 1746.65 o -8 10 3 28916.95 26022.34 974.44 o -5 10 3 32870.96 33106.20 961.82 o -2 10 3 19590.78 17981.95 987.13 o 1 10 3 21418.00 23590.20 1055.99 o 4 10 3 14778.66 16464.14 1004.64 o 7 10 3 4473.38 4289.78 989.40 o -16 11 3 8154.57 8633.77 1197.01 o -13 11 3 10730.18 9679.86 1145.59 o -10 11 3 11932.91 12211.46 909.40 o -7 11 3 26006.39 25374.57 1104.13 o -4 11 3 20600.05 23402.55 888.66 o -1 11 3 7635.77 7547.83 1079.20 o 2 11 3 18096.23 18961.96 1158.84 o 5 11 3 5061.02 6320.98 1038.48 o -15 12 3 9976.36 7562.30 1196.84 o -12 12 3 4381.79 3326.61 858.56 o -9 12 3 13637.64 13878.30 865.23 o -6 12 3 29262.68 30207.65 1063.51 o -3 12 3 12468.84 13436.70 997.31 o 0 12 3 19239.46 16772.41 1334.82 o 3 12 3 6113.96 7398.90 1123.09 o -17 13 3 2803.19 3390.93 1033.90 o -14 13 3 9586.90 7905.99 1227.72 o -11 13 3 6804.75 6504.98 721.31 o -8 13 3 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