#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215734.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_2215734_Fobs loop_ _publ_author_name 'Xia, Hai-Tao' 'Liu, Yu-Fen' 'Wang, Da-Qi' 'Yang, Shu-Ping' _publ_section_title ; Tetrakis(\m-naphthalene-1-acetato)bis[(naphthalene-1-acetato)(1,10-phenanthroline)ytterbium(III)] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2795 _journal_page_last m2796 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.189 _cell_angle_beta 99.559 _cell_angle_gamma 103.485 _cell_length_a 12.3640 _cell_length_b 13.5622 _cell_length_c 13.5954 _exptl_crystal_F_000 910.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file at2427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071008d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.00 _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, -z' 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 8726.81 9266.38 161.74 o 3 0 0 3332.89 3675.82 93.68 o 4 0 0 13454.42 14617.92 265.91 o 5 0 0 10423.12 11557.11 236.63 o 6 0 0 6264.57 6928.00 181.24 o 7 0 0 158.09 110.59 38.72 o 8 0 0 3025.72 3209.39 135.56 o 9 0 0 3196.84 3256.40 145.13 o 10 0 0 462.81 318.52 68.77 o 11 0 0 25.16 -65.35 43.57 o 13 0 0 1548.13 1646.67 167.87 o -12 1 0 2331.27 1904.32 130.56 o -11 1 0 774.73 743.40 92.63 o -10 1 0 79.07 9.64 38.58 o -9 1 0 4608.21 4330.47 163.29 o -8 1 0 7651.69 7668.52 211.29 o -7 1 0 2339.36 2087.53 98.68 o -6 1 0 91.18 76.23 26.75 o -5 1 0 24294.75 27131.06 447.79 o -4 1 0 11023.56 11433.31 215.24 o -3 1 0 2866.62 3099.59 80.17 o -2 1 0 1276.95 1318.30 40.89 o -1 1 0 19305.48 19444.10 284.28 o 0 1 0 43253.42 43233.10 905.28 o 1 1 0 13330.67 14129.18 231.81 o 3 1 0 556.51 420.94 26.80 o 4 1 0 6864.48 7060.65 113.69 o 5 1 0 15781.41 17179.91 325.60 o 6 1 0 1853.66 2175.09 100.93 o 7 1 0 2569.03 2320.15 109.87 o 8 1 0 4933.06 5297.76 180.32 o 9 1 0 3549.10 3784.50 159.91 o 10 1 0 814.50 680.07 88.06 o 12 1 0 4298.63 4494.66 143.73 o 13 1 0 1336.26 1483.74 97.83 o -13 2 0 1588.39 1536.28 122.89 o -12 2 0 2390.59 2334.23 138.16 o -11 2 0 990.03 868.47 90.51 o -10 2 0 273.50 137.40 52.72 o -9 2 0 6263.90 6028.35 187.72 o -8 2 0 7594.37 8202.03 213.05 o -7 2 0 4199.69 4438.16 138.45 o -6 2 0 40.13 -5.14 21.19 o -5 2 0 5151.51 5580.28 136.33 o -4 2 0 37416.36 42218.37 630.01 o -2 2 0 2244.75 2094.98 35.27 o 0 2 0 19965.12 21155.60 226.16 o 1 2 0 7190.15 7231.23 63.25 o 2 2 0 8.72 6.39 10.68 o 3 2 0 261.62 219.23 21.85 o 4 2 0 6393.80 6538.47 112.90 o 5 2 0 8835.74 9639.15 155.70 o 6 2 0 1938.25 1949.01 97.98 o 7 2 0 1143.96 1067.10 82.63 o 8 2 0 2755.55 2985.70 136.69 o 10 2 0 1667.02 1520.33 79.53 o 11 2 0 57.51 6.37 39.43 o 12 2 0 1952.53 1846.81 112.30 o -13 3 0 1655.00 1708.65 124.02 o -12 3 0 3453.64 3119.58 154.70 o -11 3 0 3189.43 2918.14 143.72 o -10 3 0 32.79 29.21 39.35 o -9 3 0 4971.24 4865.25 161.67 o -8 3 0 14799.33 15857.32 323.42 o -7 3 0 3621.15 3644.78 121.13 o -6 3 0 4215.41 4787.26 130.84 o -5 3 0 632.99 549.55 42.87 o -4 3 0 3311.65 3322.75 59.70 o -3 3 0 153.02 134.74 12.99 o -2 3 0 55.01 45.83 12.71 o -1 3 0 3306.33 3526.70 50.19 o 0 3 0 600.13 560.90 17.78 o 1 3 0 8631.71 9099.70 80.41 o 2 3 0 96.74 131.76 10.59 o 3 3 0 3772.84 3684.20 110.71 o 4 3 0 21153.41 22539.49 280.08 o 5 3 0 8514.29 8658.90 222.20 o 6 3 0 2487.61 2596.12 92.63 o 8 3 0 1645.87 1596.21 120.25 o 9 3 0 3908.06 4084.91 119.65 o 10 3 0 1630.81 1586.66 256.80 o 11 3 0 0.88 -47.86 38.74 o 12 3 0 696.42 727.59 79.11 o -14 4 0 26.64 -77.81 51.87 o -13 4 0 1682.86 1496.02 115.22 o -12 4 0 4082.84 4177.31 175.54 o -11 4 0 1768.56 1577.24 106.84 o -10 4 0 214.90 90.11 42.31 o -9 4 0 4493.40 4356.37 148.30 o -8 4 0 9081.19 8979.78 215.16 o -7 4 0 4629.20 4378.19 129.16 o -6 4 0 7527.04 8258.86 123.87 o -5 4 0 1240.36 1270.35 44.94 o -4 4 0 18276.51 19387.56 215.39 o -3 4 0 10737.57 11200.29 131.89 o -2 4 0 2463.34 2468.01 38.36 o -1 4 0 28.40 52.65 13.61 o 0 4 0 4753.52 4478.73 78.06 o 1 4 0 4887.91 4558.46 52.74 o 2 4 0 2060.21 1960.62 34.88 o 3 4 0 884.50 883.52 34.23 o 4 4 0 10217.99 10349.14 133.17 o 5 4 0 3397.14 3163.44 71.95 o 6 4 0 2987.35 2740.77 71.76 o 7 4 0 32.54 0.60 22.31 o 8 4 0 2216.87 2390.71 90.29 o 9 4 0 2364.70 2166.06 92.66 o 10 4 0 1094.68 1059.21 73.71 o 11 4 0 24.11 -59.89 39.93 o -12 5 0 4104.03 3840.73 165.12 o -11 5 0 2282.09 2073.24 115.22 o -10 5 0 107.04 48.64 27.18 o -9 5 0 2632.29 2490.63 76.09 o -8 5 0 3418.97 3376.05 82.67 o -7 5 0 2828.69 2922.09 70.62 o -6 5 0 60.77 25.52 14.83 o -5 5 0 2371.73 2329.69 63.73 o -4 5 0 12435.98 13107.42 365.82 o -3 5 0 8303.70 9188.92 156.10 o -2 5 0 2801.65 2738.92 45.17 o -1 5 0 613.20 474.80 33.24 o 0 5 0 5417.49 5368.90 71.00 o 1 5 0 11664.42 11974.18 199.76 o 2 5 0 2811.68 2948.51 45.85 o 3 5 0 723.56 651.36 32.91 o 4 5 0 3179.79 3417.38 98.76 o 5 5 0 2249.36 2223.39 64.47 o 6 5 0 1814.31 1745.84 61.00 o 7 5 0 489.60 504.59 45.01 o 8 5 0 1610.61 1636.55 67.59 o 9 5 0 2299.15 2355.84 99.31 o 10 5 0 798.17 742.74 74.04 o 11 5 0 40.04 -27.71 48.95 o -13 6 0 2230.79 2107.10 133.52 o -12 6 0 3456.98 3277.94 151.04 o -10 6 0 31.44 13.32 26.06 o -9 6 0 1538.81 1366.34 55.84 o -8 6 0 5820.90 6251.27 150.31 o -7 6 0 6197.67 6316.76 156.71 o -6 6 0 1066.74 1041.44 39.80 o -5 6 0 2705.01 2616.93 68.84 o -4 6 0 10342.38 10431.24 115.25 o -3 6 0 13428.06 13677.95 139.78 o -2 6 0 441.33 424.02 23.49 o -1 6 0 352.88 371.25 22.57 o 0 6 0 3557.96 3217.20 56.41 o 1 6 0 9244.00 9184.99 110.45 o 2 6 0 540.27 491.23 26.89 o 3 6 0 550.72 460.69 32.77 o 4 6 0 2404.11 2338.01 63.74 o 5 6 0 2999.41 3133.35 101.29 o 6 6 0 352.76 334.31 36.84 o 7 6 0 239.20 148.20 52.65 o 8 6 0 1771.48 1746.77 119.54 o 9 6 0 2007.79 2222.84 100.78 o 10 6 0 535.78 543.28 67.14 o -14 7 0 108.34 46.88 65.54 o -13 7 0 1307.90 1085.61 103.39 o -12 7 0 3252.46 3142.94 154.63 o -11 7 0 2720.20 2562.34 136.05 o -10 7 0 118.51 -11.12 42.45 o -9 7 0 2016.88 2136.28 74.16 o -8 7 0 5656.47 5674.40 116.93 o -7 7 0 4119.26 4210.88 73.60 o -6 7 0 540.81 497.21 53.55 o -5 7 0 2148.81 2244.58 47.38 o -4 7 0 7757.13 8696.36 104.76 o -3 7 0 9311.40 10060.97 236.53 o -2 7 0 1451.25 1233.81 59.78 o -1 7 0 81.24 61.97 15.95 o 0 7 0 5568.32 5671.81 92.31 o 1 7 0 7433.47 7945.99 105.86 o 2 7 0 627.17 560.04 30.75 o 3 7 0 533.55 503.51 45.81 o 4 7 0 1183.42 1190.85 64.28 o 5 7 0 2501.16 2789.67 103.50 o 6 7 0 506.70 509.53 46.14 o 7 7 0 3.57 -44.36 29.58 o 8 7 0 1393.90 1231.97 65.92 o 9 7 0 2035.28 2326.55 157.10 o -14 8 0 0.59 -61.59 61.73 o -13 8 0 1159.04 1092.58 115.36 o -12 8 0 3130.13 2901.74 153.16 o -11 8 0 3151.25 3082.27 153.44 o -10 8 0 753.59 612.84 85.74 o -9 8 0 761.51 715.08 52.49 o -8 8 0 4502.90 4655.79 112.86 o -7 8 0 4461.98 4592.16 104.71 o -6 8 0 207.79 203.97 39.07 o -5 8 0 706.73 673.75 43.70 o -4 8 0 4651.62 4739.35 101.83 o -3 8 0 5890.78 5979.53 88.00 o -2 8 0 1743.64 1569.12 45.40 o -1 8 0 168.94 97.70 21.28 o 0 8 0 8901.80 8817.94 152.05 o 1 8 0 6165.32 6048.20 215.13 o 2 8 0 2156.90 2012.52 73.74 o 3 8 0 91.05 -6.08 34.46 o 4 8 0 1809.43 1535.77 112.47 o 5 8 0 1177.89 1241.07 139.11 o 6 8 0 2976.28 3131.75 116.27 o 7 8 0 19.91 -32.18 40.70 o 8 8 0 607.88 564.45 75.47 o -13 9 0 634.47 570.25 96.16 o -12 9 0 2423.89 2266.38 142.67 o -11 9 0 2194.74 1950.42 129.58 o -10 9 0 388.37 319.94 66.87 o -9 9 0 478.73 349.85 67.22 o -8 9 0 5784.42 6429.10 134.24 o -7 9 0 6155.72 6405.77 132.00 o -6 9 0 45.27 2.97 36.95 o -5 9 0 4.73 -21.57 21.92 o -4 9 0 4115.68 4179.06 145.27 o -3 9 0 5143.80 5272.20 114.17 o -2 9 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846.79 108.74 o -9 11 0 350.39 315.99 81.58 o -8 11 0 2289.80 2027.63 134.43 o -7 11 0 4730.76 5033.82 199.19 o -6 11 0 893.36 851.61 63.07 o -5 11 0 61.31 -1.77 30.83 o -4 11 0 1065.14 1024.24 62.28 o -3 11 0 2497.82 2488.57 87.92 o -2 11 0 1377.06 1340.13 67.03 o -1 11 0 0.34 -46.03 30.68 o 0 11 0 743.35 768.53 94.10 o 1 11 0 2134.71 2281.02 136.33 o 2 11 0 1792.92 1919.66 134.50 o 3 11 0 274.30 215.76 81.72 o 4 11 0 1286.25 1404.66 131.62 o 5 11 0 1451.92 1730.89 150.62 o -11 12 0 1687.20 1661.99 139.29 o -10 12 0 701.32 656.48 107.84 o -9 12 0 44.65 -57.16 59.34 o -8 12 0 989.01 1121.65 109.73 o -7 12 0 2525.37 2861.97 157.66 o -6 12 0 1541.91 1502.07 115.50 o -5 12 0 3.20 -47.62 31.74 o -4 12 0 902.84 1002.97 66.56 o -3 12 0 2227.09 2386.33 92.52 o -2 12 0 879.84 961.05 120.92 o -1 12 0 53.55 -5.07 54.84 o 0 12 0 733.72 641.21 96.16 o 1 12 0 1999.40 1946.06 133.03 o 2 12 0 1675.17 1903.55 144.01 o 3 12 0 82.00 -0.21 75.46 o -10 13 0 485.81 472.48 99.33 o -9 13 0 0.61 -48.85 62.02 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13.02 -52.30 73.21 o -2 -13 1 464.46 560.33 106.08 o -1 -13 1 1555.80 1619.90 133.24 o 0 -13 1 1233.83 1186.96 109.87 o 1 -13 1 75.62 76.73 67.93 o 2 -13 1 519.65 491.55 86.44 o 3 -13 1 954.45 1032.60 72.14 o 4 -13 1 1509.18 1686.68 82.45 o 5 -13 1 363.90 353.34 52.62 o 6 -13 1 154.03 37.70 41.39 o 7 -13 1 1022.57 1091.31 116.98 o 8 -13 1 1076.71 1280.08 129.65 o 9 -13 1 92.45 10.35 71.87 o 10 -13 1 218.32 132.41 82.64 o 11 -13 1 1030.23 1010.23 126.55 o -4 -12 1 1172.91 1312.95 125.14 o -3 -12 1 3.59 -13.80 68.63 o -2 -12 1 788.04 933.16 115.64 o -1 -12 1 2228.03 2383.07 141.19 o 0 -12 1 1317.71 1383.69 112.76 o 1 -12 1 235.97 267.43 70.88 o 2 -12 1 480.74 420.11 51.34 o 3 -12 1 2266.19 2340.12 89.21 o 4 -12 1 2312.96 2523.10 117.01 o 5 -12 1 399.33 386.43 50.48 o 6 -12 1 110.71 55.70 38.38 o 7 -12 1 2697.99 2836.62 127.54 o 8 -12 1 1700.56 1586.60 124.37 o 9 -12 1 929.26 1093.63 119.37 o 10 -12 1 11.34 -69.62 58.21 o 11 -12 1 1491.32 1280.50 123.24 o 12 -12 1 1360.87 1659.31 140.84 o 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