#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228571.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_2228571_Fobs loop_ _publ_author_name 'Huang, Bao' 'Chiya, Wang' 'Xinqing, Wang' 'Jin, Hongxiao' _publ_section_title ; Bis(2,6-dihydroxybenzoato-\k^2^O^1^,O^1'^)(nitrato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')europium(III) ; _journal_coeditor_code SU2227 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1612 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.557 _cell_angle_gamma 90.000 _cell_length_a 11.1855 _cell_length_b 26.7682 _cell_length_c 14.3286 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file su2227Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 144 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.35 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 676.34 763.97 31.10 o 3 0 0 3641.48 3805.25 39.86 o 4 0 0 476.56 480.81 26.55 o 5 0 0 4344.13 4087.42 76.39 o 6 0 0 11999.54 13343.10 341.02 o 7 0 0 7438.84 7652.09 253.65 o 8 0 0 5656.32 5669.66 268.13 o 9 0 0 4731.34 4693.11 176.66 o 10 0 0 39.79 35.10 91.52 o 11 0 0 6.87 -62.92 149.03 o 2 1 0 57446.58 56096.05 240.47 o 3 1 0 14331.93 14088.99 66.15 o 4 1 0 48696.67 47626.30 274.29 o 5 1 0 554.71 448.86 22.62 o 6 1 0 451.25 432.83 36.30 o 7 1 0 52.52 108.66 61.01 o 8 1 0 411.39 436.23 59.98 o 9 1 0 842.31 818.71 92.65 o 10 1 0 271.13 382.37 80.63 o 11 1 0 994.28 1003.29 145.18 o 2 2 0 5474.56 5649.54 50.11 o 3 2 0 3.77 9.55 14.60 o 4 2 0 5262.98 5808.45 64.36 o 5 2 0 493.21 459.02 23.62 o 6 2 0 476.16 441.95 30.00 o 7 2 0 251.41 255.72 51.94 o 8 2 0 131.94 142.91 53.60 o 9 2 0 1037.27 866.00 96.98 o 10 2 0 138.39 76.71 74.13 o 11 2 0 1.99 -31.36 119.40 o 1 3 0 9905.40 10911.34 122.11 o 2 3 0 21676.83 22245.69 184.74 o 3 3 0 3776.22 3858.24 33.72 o 4 3 0 12714.39 12965.93 60.71 o 5 3 0 5285.91 5485.37 48.24 o 6 3 0 250.08 255.25 24.10 o 7 3 0 317.38 360.20 43.55 o 8 3 0 423.93 525.39 62.25 o 9 3 0 481.80 390.14 83.05 o 10 3 0 386.68 411.54 109.47 o 11 3 0 529.99 683.55 137.30 o 1 4 0 14036.60 14601.72 117.75 o 2 4 0 276.25 385.81 25.42 o 3 4 0 105.00 96.34 23.72 o 4 4 0 9927.35 10220.81 58.49 o 5 4 0 970.61 892.47 25.54 o 6 4 0 5768.36 5807.30 84.48 o 7 4 0 7481.81 7665.34 105.25 o 8 4 0 5168.10 5324.96 96.91 o 9 4 0 3889.08 4070.65 115.85 o 10 4 0 887.45 754.15 125.14 o 11 4 0 48.66 92.95 111.94 o 1 5 0 17458.13 18015.19 124.85 o 2 5 0 16730.42 16963.42 144.68 o 3 5 0 44880.71 42931.81 153.60 o 4 5 0 31191.77 30598.94 216.30 o 5 5 0 7708.17 7385.69 60.95 o 6 5 0 532.27 528.40 26.08 o 7 5 0 44.74 70.43 42.59 o 8 5 0 403.59 408.58 49.38 o 9 5 0 3024.90 2893.77 103.84 o 10 5 0 1982.24 1937.78 155.61 o 0 6 0 23907.26 24190.04 553.88 o 1 6 0 31607.01 30791.52 189.45 o 2 6 0 90.05 91.10 27.81 o 3 6 0 76.70 75.41 29.59 o 4 6 0 2775.97 2899.06 47.58 o 5 6 0 4488.35 4547.15 49.43 o 6 6 0 4356.02 4366.29 54.63 o 7 6 0 839.97 869.31 43.80 o 8 6 0 948.20 999.61 57.99 o 9 6 0 709.01 637.16 90.67 o 10 6 0 339.04 338.15 110.86 o 1 7 0 2358.12 2395.18 36.74 o 2 7 0 115.92 117.72 34.35 o 3 7 0 2086.50 2200.21 43.66 o 4 7 0 4337.16 4560.03 75.31 o 5 7 0 183.80 201.53 29.48 o 6 7 0 33.95 19.46 19.54 o 7 7 0 15.37 19.81 37.09 o 8 7 0 44.23 68.94 45.87 o 9 7 0 680.58 673.74 86.90 o 10 7 0 91.28 39.08 95.88 o 0 8 0 14077.39 13614.99 61.45 o 1 8 0 7492.42 7640.69 89.64 o 2 8 0 11530.71 11508.09 106.68 o 3 8 0 848.13 1051.54 47.45 o 4 8 0 2544.06 2738.52 55.52 o 5 8 0 4387.05 4509.43 70.18 o 6 8 0 720.60 767.76 31.47 o 7 8 0 7526.25 7498.85 99.75 o 8 8 0 2975.71 3015.45 82.70 o 9 8 0 1391.34 1493.06 108.40 o 10 8 0 426.72 432.34 114.51 o 1 9 0 11035.60 11252.39 73.40 o 2 9 0 18701.96 18720.28 210.62 o 3 9 0 23323.02 22398.06 116.70 o 4 9 0 11097.22 10443.53 154.70 o 5 9 0 10870.33 10803.96 121.47 o 6 9 0 9025.85 8837.88 115.90 o 7 9 0 425.07 391.77 49.39 o 8 9 0 14.62 45.33 55.44 o 9 9 0 1827.95 1745.48 111.00 o 10 9 0 1642.00 1789.60 167.00 o 0 10 0 18411.93 18767.15 176.76 o 1 10 0 13200.69 13111.21 82.38 o 2 10 0 21257.85 21323.28 152.45 o 3 10 0 12.99 0.07 29.92 o 4 10 0 165.29 216.24 31.56 o 5 10 0 1806.17 1885.70 58.36 o 6 10 0 2968.62 3058.30 80.52 o 7 10 0 2047.46 2119.27 73.65 o 8 10 0 2214.30 2268.26 153.04 o 9 10 0 1164.45 1045.27 99.40 o 10 10 0 205.80 159.45 101.61 o 1 11 0 1785.40 1963.14 39.73 o 2 11 0 1475.01 1613.46 48.08 o 3 11 0 755.00 831.44 39.02 o 4 11 0 925.43 931.94 40.23 o 5 11 0 0.96 5.77 37.98 o 6 11 0 497.74 521.02 48.03 o 7 11 0 639.75 679.93 52.09 o 8 11 0 28.50 6.17 58.57 o 9 11 0 3.72 -6.95 74.06 o 10 11 0 26.41 -4.39 106.58 o 0 12 0 12387.23 12699.75 199.38 o 1 12 0 21122.10 21583.63 110.20 o 2 12 0 4656.15 4756.46 81.37 o 3 12 0 628.41 593.89 48.82 o 4 12 0 263.37 294.45 35.63 o 5 12 0 175.70 156.77 42.12 o 6 12 0 994.08 1041.03 56.61 o 7 12 0 4494.18 4503.02 90.94 o 8 12 0 2323.75 2089.00 99.03 o 9 12 0 978.07 951.17 82.24 o 10 12 0 194.60 174.63 109.02 o 1 13 0 1198.18 980.52 84.37 o 2 13 0 3630.65 3082.40 61.40 o 3 13 0 13663.13 13244.71 134.24 o 4 13 0 16288.71 16181.05 118.84 o 5 13 0 16514.92 16510.13 143.79 o 6 13 0 3835.13 3907.32 84.71 o 7 13 0 7.63 1.78 47.59 o 8 13 0 159.78 191.63 61.05 o 9 13 0 775.49 687.11 90.74 o 10 13 0 1805.58 1891.69 160.81 o 0 14 0 16622.22 15424.44 299.20 o 1 14 0 13025.07 12586.16 186.06 o 2 14 0 7101.22 7080.13 116.84 o 3 14 0 582.58 506.52 38.07 o 4 14 0 161.58 133.91 40.98 o 5 14 0 2202.12 2158.15 71.94 o 6 14 0 6563.83 6614.84 104.84 o 7 14 0 6406.39 6461.48 116.46 o 8 14 0 3329.93 3475.10 108.57 o 9 14 0 2268.34 2426.33 157.30 o 10 14 0 143.43 165.33 109.19 o 1 15 0 742.49 904.10 90.38 o 2 15 0 4775.81 4594.02 61.35 o 3 15 0 6132.07 6214.37 79.27 o 4 15 0 1268.34 1241.05 60.66 o 5 15 0 1515.66 1623.03 62.71 o 6 15 0 3.60 48.54 47.06 o 7 15 0 277.59 290.75 49.14 o 8 15 0 236.31 231.94 64.97 o 9 15 0 265.70 269.20 101.39 o 0 16 0 3759.74 3956.11 172.13 o 1 16 0 1182.95 1228.16 49.35 o 2 16 0 178.87 129.74 26.46 o 3 16 0 40.53 51.48 32.70 o 4 16 0 6.21 45.82 39.44 o 5 16 0 192.81 135.28 52.86 o 6 16 0 13.87 39.90 44.25 o 7 16 0 8.93 55.32 44.81 o 8 16 0 1029.44 1007.38 78.38 o 9 16 0 78.63 14.43 149.74 o 1 17 0 4538.48 4425.69 91.08 o 2 17 0 13440.15 13440.20 147.70 o 3 17 0 11580.31 11727.68 121.32 o 4 17 0 11361.97 11368.13 134.19 o 5 17 0 6333.22 6068.89 102.23 o 6 17 0 622.12 599.17 54.83 o 7 17 0 286.00 228.92 52.22 o 8 17 0 287.67 243.66 93.01 o 9 17 0 765.70 717.14 109.62 o 0 18 0 17952.51 17279.65 348.62 o 1 18 0 14401.91 14332.87 138.73 o 2 18 0 6167.78 6273.41 119.13 o 3 18 0 891.63 844.38 39.57 o 4 18 0 292.61 313.40 44.43 o 5 18 0 4094.17 4078.43 81.06 o 6 18 0 7531.64 7715.94 133.71 o 7 18 0 6280.62 6466.77 131.95 o 8 18 0 2665.66 2516.50 260.29 o 9 18 0 1348.76 1358.51 166.97 o 1 19 0 1859.20 1884.26 84.42 o 2 19 0 946.90 968.03 67.62 o 3 19 0 2782.67 2742.86 56.08 o 4 19 0 8015.63 7749.23 146.54 o 5 19 0 4925.48 4921.50 104.49 o 6 19 0 1325.74 1335.60 84.15 o 7 19 0 673.28 624.94 74.17 o 8 19 0 4.48 -19.00 83.24 o 9 19 0 849.15 820.19 104.84 o 0 20 0 279.75 269.85 110.47 o 1 20 0 443.24 436.18 139.04 o 2 20 0 133.20 147.18 51.84 o 3 20 0 3058.11 2994.08 95.55 o 4 20 0 828.64 977.00 71.73 o 5 20 0 2.47 94.73 53.96 o 6 20 0 393.86 435.19 57.21 o 7 20 0 8.72 14.72 61.96 o 8 20 0 86.25 91.95 77.07 o 1 21 0 6.57 168.99 134.26 o 2 21 0 307.98 309.30 54.18 o 3 21 0 4109.98 3963.21 97.83 o 4 21 0 3090.55 3112.03 93.75 o 5 21 0 1099.29 1034.24 67.63 o 6 21 0 12.45 42.94 55.37 o 7 21 0 48.36 77.82 77.50 o 8 21 0 11.41 34.70 80.63 o 0 22 0 8063.93 8144.95 292.21 o 1 22 0 11131.38 11092.92 333.71 o 2 22 0 7352.74 7474.36 129.75 o 3 22 0 2567.65 2441.40 84.17 o 4 22 0 18.26 82.49 54.09 o 5 22 0 2927.17 2951.88 91.88 o 6 22 0 3777.26 3785.51 102.55 o 7 22 0 2453.15 2422.69 121.92 o 8 22 0 1936.06 1971.55 129.29 o 1 23 0 1856.85 1896.19 178.72 o 2 23 0 3824.62 3915.57 171.30 o 3 23 0 5175.23 5029.40 123.89 o 4 23 0 6384.20 6391.96 130.32 o 5 23 0 2831.63 2895.99 92.43 o 6 23 0 468.24 500.07 77.19 o 7 23 0 2.00 49.76 76.92 o 8 23 0 370.22 264.61 94.49 o 0 24 0 3973.30 3812.34 231.46 o 1 24 0 128.02 220.34 123.10 o 2 24 0 5.97 13.31 46.19 o 3 24 0 882.34 880.56 76.14 o 4 24 0 61.93 58.88 57.05 o 5 24 0 54.29 54.20 54.55 o 6 24 0 729.72 723.70 76.36 o 7 24 0 798.80 777.66 97.11 o 1 25 0 206.78 184.05 87.60 o 2 25 0 1689.64 1641.28 160.92 o 3 25 0 2075.21 2174.24 150.79 o 4 25 0 604.07 565.77 73.48 o 5 25 0 317.24 259.46 67.15 o 6 25 0 52.64 17.77 66.93 o 7 25 0 3.15 -39.09 77.74 o 0 26 0 2345.19 2357.92 195.21 o 1 26 0 2796.35 2833.93 148.47 o 2 26 0 1944.14 2050.24 144.27 o 3 26 0 205.77 203.03 102.61 o 4 26 0 52.95 22.00 103.17 o 5 26 0 1114.95 1089.75 114.08 o 6 26 0 1602.33 1645.02 125.14 o 1 27 0 1081.05 1128.98 122.29 o 2 27 0 2382.17 2631.89 161.46 o 3 27 0 2793.42 3027.94 171.71 o 4 27 0 3221.80 3753.51 366.17 o 5 27 0 2280.39 2392.94 136.08 o 6 27 0 836.90 868.79 113.29 o 0 28 0 761.22 858.08 117.66 o 1 28 0 858.36 967.10 120.23 o 2 28 0 986.25 1091.77 131.42 o 3 28 0 221.35 259.42 114.38 o 4 28 0 347.68 240.06 124.43 o 5 28 0 651.94 497.04 109.69 o 6 28 0 817.02 884.59 116.28 o 1 29 0 5.25 16.24 80.08 o 2 29 0 97.00 142.68 101.32 o 3 29 0 30.30 113.31 118.27 o 4 29 0 15.45 32.28 81.74 o 5 29 0 2.53 45.71 96.56 o 0 30 0 1074.27 1181.53 198.75 o 1 30 0 1122.02 1182.01 107.03 o 2 30 0 662.53 757.31 99.05 o 3 30 0 96.31 128.41 87.47 o 4 30 0 41.01 4.67 84.62 o 1 31 0 502.88 700.63 98.43 o 2 31 0 2530.46 2714.80 146.41 o 3 31 0 3350.29 3274.59 154.18 o 4 31 0 2947.07 3251.66 219.08 o 0 32 0 2637.73 2810.96 269.64 o 1 32 0 2269.13 2523.37 143.96 o 2 32 0 1352.39 1514.56 129.53 o 3 32 0 517.04 449.15 109.02 o 1 33 0 288.31 236.62 101.55 o -11 1 1 476.41 553.55 110.98 o -10 1 1 140.04 103.36 98.99 o -9 1 1 961.20 955.10 89.42 o -8 1 1 40.81 84.18 61.07 o -7 1 1 820.83 806.68 35.41 o -6 1 1 2035.76 2036.77 47.46 o -5 1 1 562.49 537.60 20.86 o -4 1 1 47918.55 47622.25 212.52 o -3 1 1 71404.38 67878.04 503.10 o -2 1 1 13251.02 13357.52 64.53 o 1 1 1 313.19 408.70 48.12 o 2 1 1 13026.88 12951.48 172.93 o 3 1 1 22983.88 22468.53 138.39 o 4 1 1 14765.28 14981.43 76.23 o 5 1 1 2718.36 2659.08 42.63 o 6 1 1 335.78 298.07 31.62 o 7 1 1 29.31 42.29 57.07 o 8 1 1 360.00 367.17 76.94 o 9 1 1 726.61 709.80 77.06 o 10 1 1 877.95 996.31 102.83 o -11 2 1 50.58 48.62 107.42 o -10 2 1 1900.70 1793.77 153.88 o -9 2 1 5642.73 5794.89 153.18 o -8 2 1 7935.22 8417.16 130.94 o -7 2 1 9155.71 9052.63 132.07 o -6 2 1 6311.92 6425.65 56.46 o -5 2 1 12421.56 12566.05 77.85 o -4 2 1 2260.40 2333.48 33.54 o -3 2 1 124.26 137.08 19.79 o -2 2 1 68081.55 63136.69 1371.22 o 1 2 1 12863.09 13266.38 154.52 o 2 2 1 22315.13 22527.27 161.76 o 3 2 1 52.03 67.65 16.69 o 4 2 1 8704.93 8596.56 101.03 o 5 2 1 4176.20 4092.47 52.90 o 6 2 1 7914.39 7825.94 71.43 o 7 2 1 8501.21 8647.24 141.99 o 8 2 1 5298.53 5038.29 151.13 o 9 2 1 1359.51 1307.88 88.29 o 10 2 1 72.76 109.76 86.07 o -11 3 1 1848.70 1713.69 153.98 o -10 3 1 2449.56 2527.85 164.18 o -9 3 1 2042.99 2096.80 110.65 o -8 3 1 12.62 -1.96 51.55 o -7 3 1 1416.26 1462.29 41.77 o -6 3 1 6798.73 6864.99 57.61 o -5 3 1 5935.58 5775.85 48.87 o -4 3 1 23773.25 23317.36 130.27 o -3 3 1 38717.41 38327.37 170.48 o -2 3 1 38054.45 36768.19 315.33 o -1 3 1 518.32 586.55 30.89 o 1 3 1 2144.53 2442.59 80.31 o 2 3 1 14561.02 14246.96 96.04 o 3 3 1 49884.11 48730.96 229.51 o 4 3 1 24620.74 23856.44 119.13 o 5 3 1 3531.70 3345.07 47.29 o 6 3 1 2029.81 1960.71 50.46 o 7 3 1 183.55 167.49 43.22 o 8 3 1 1602.74 1522.96 87.24 o 9 3 1 1799.92 1781.07 118.69 o 10 3 1 1611.90 1537.68 120.70 o -11 4 1 100.50 61.24 114.17 o -10 4 1 50.12 -1.55 107.12 o -9 4 1 638.34 634.48 65.55 o -8 4 1 1276.69 1254.00 56.87 o -7 4 1 1225.23 1240.41 36.20 o -6 4 1 108.27 115.94 22.20 o -5 4 1 634.04 650.64 24.13 o -4 4 1 284.97 322.12 20.65 o -3 4 1 1772.50 1923.88 31.70 o -2 4 1 2738.32 2757.41 31.03 o -1 4 1 59.50 79.43 11.83 o 0 4 1 22640.24 24529.28 471.68 o 1 4 1 8263.10 8522.05 137.47 o 2 4 1 15792.65 16125.22 160.75 o 3 4 1 1570.48 1659.34 37.22 o 4 4 1 584.69 550.46 29.01 o 5 4 1 4483.99 4368.40 52.14 o 6 4 1 1012.60 1027.36 43.97 o 7 4 1 129.74 146.39 42.03 o 8 4 1 1390.36 1241.80 82.25 o 9 4 1 566.69 479.99 92.10 o 10 4 1 6.78 59.58 120.89 o -11 5 1 446.67 420.82 112.94 o -10 5 1 365.16 263.99 113.60 o -9 5 1 1076.22 968.55 70.02 o -8 5 1 108.25 133.54 41.37 o -7 5 1 411.17 381.74 30.19 o -6 5 1 2182.53 2140.61 41.79 o -5 5 1 4826.06 4827.34 59.51 o -4 5 1 7959.43 7905.13 55.94 o -3 5 1 4441.24 4617.50 48.05 o -2 5 1 255.66 310.10 18.27 o -1 5 1 9524.58 9623.73 59.41 o 0 5 1 3717.58 4068.64 70.85 o 2 5 1 6729.60 6663.79 150.79 o 3 5 1 6547.08 6643.06 81.08 o 4 5 1 305.77 318.80 27.82 o 5 5 1 384.12 408.72 27.10 o 6 5 1 120.58 138.16 35.18 o 7 5 1 1437.96 1347.69 62.71 o 8 5 1 12.23 40.76 64.82 o 9 5 1 7.00 19.14 67.48 o 10 5 1 346.41 293.00 114.24 o -11 6 1 1.44 21.68 98.19 o -10 6 1 1089.54 1132.70 133.22 o -9 6 1 1153.09 1303.36 94.45 o -8 6 1 3652.33 3785.04 71.11 o -7 6 1 7702.95 7721.87 82.22 o -6 6 1 2903.10 2853.28 46.96 o -5 6 1 1798.90 1864.38 36.11 o -4 6 1 1320.36 1314.91 49.15 o -3 6 1 4753.11 4519.00 45.06 o -2 6 1 5837.79 5838.43 45.07 o -1 6 1 56188.39 53637.63 334.71 o 0 6 1 53101.77 53973.02 346.27 o 1 6 1 17866.26 17944.96 277.83 o 2 6 1 1578.53 1524.11 55.12 o 3 6 1 5236.23 5567.10 64.43 o 4 6 1 1282.22 1241.72 39.47 o 5 6 1 6657.48 6593.47 72.15 o 6 6 1 7101.58 7312.98 81.62 o 7 6 1 4071.88 4211.66 89.92 o 8 6 1 4363.12 4336.44 120.58 o 9 6 1 1040.63 1025.52 113.32 o 10 6 1 158.85 201.59 121.91 o -11 7 1 2192.28 2022.34 195.70 o -10 7 1 1943.06 1858.57 217.38 o -9 7 1 822.82 872.24 66.42 o -8 7 1 41.12 57.82 39.12 o -7 7 1 298.31 294.98 31.85 o -6 7 1 4168.98 4063.11 52.51 o -5 7 1 8995.05 8507.50 84.32 o -4 7 1 19642.92 18771.88 145.76 o -3 7 1 32685.03 32223.64 111.75 o -2 7 1 10182.96 9924.24 83.68 o -1 7 1 2090.15 2112.35 31.43 o 0 7 1 25.55 48.03 30.31 o 1 7 1 36111.98 34860.83 356.71 o 2 7 1 29903.17 30130.85 180.84 o 3 7 1 25924.76 24944.86 298.15 o 4 7 1 16701.09 16254.33 129.36 o 5 7 1 9413.15 9400.21 168.91 o 6 7 1 8122.58 8247.37 94.78 o 7 7 1 902.44 892.46 58.86 o 8 7 1 2310.65 2407.93 98.20 o 9 7 1 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