#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231640.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_2231640_Fobs loop_ _publ_author_name 'Shen, Jin-Bei' 'Liu, Jia-Lu' 'Zhao, Guo-Liang' _publ_section_title ; Bis(\m-2-phenoxypropionato-\k^2^O:O')bis[(1,10-phenanthroline-\k^2^N,N')bis(2-phenoxypropionato-\k^2^O,O')samarium(III)] ; _journal_coeditor_code NG5218 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1319 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.111 _cell_angle_beta 91.116 _cell_angle_gamma 114.381 _cell_length_a 11.3589 _cell_length_b 12.2144 _cell_length_c 14.1282 _exptl_crystal_F_000 834.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ng5218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.61 _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 1 0 0 742.96 951.74 15.14 o 3 0 0 7739.44 8157.24 86.88 o 4 0 0 537.47 579.40 11.27 o 5 0 0 4260.14 4348.77 44.11 o 6 0 0 3473.77 3538.44 38.86 o 7 0 0 25.10 18.87 5.12 o 8 0 0 3086.93 3056.17 46.63 o 9 0 0 2371.01 2423.25 99.86 o 10 0 0 37.87 29.09 27.30 o 11 0 0 725.12 700.72 68.53 o 12 0 0 335.22 368.68 58.35 o -12 1 0 548.17 479.23 63.33 o -11 1 0 261.81 231.11 46.55 o -10 1 0 545.03 489.42 53.54 o -9 1 0 3319.04 3240.82 67.07 o -8 1 0 113.40 137.83 23.26 o -7 1 0 3174.67 3239.40 36.82 o -6 1 0 2959.56 3005.83 34.24 o -5 1 0 1486.37 1250.17 18.23 o -4 1 0 5765.69 6145.77 67.92 o -2 1 0 636.26 556.84 9.04 o -1 1 0 23604.47 22732.92 513.14 o 0 1 0 21449.69 18598.39 349.75 o 1 1 0 15191.29 12128.98 200.03 o 2 1 0 37925.36 33811.80 381.43 o 3 1 0 9748.90 8895.58 86.34 o 4 1 0 10504.41 9732.05 95.70 o 5 1 0 2204.60 2290.89 30.22 o 6 1 0 2005.34 2006.90 29.13 o 7 1 0 1131.48 1231.57 22.84 o 8 1 0 2575.79 2766.89 58.82 o 9 1 0 76.84 71.50 18.79 o 10 1 0 1287.78 1218.37 50.97 o 11 1 0 1138.79 1058.78 80.90 o -12 2 0 461.62 577.64 66.07 o -11 2 0 2.68 3.52 23.05 o -10 2 0 1885.46 1858.76 50.59 o -9 2 0 2040.22 2067.58 54.24 o -8 2 0 500.39 516.22 23.66 o -7 2 0 4765.93 5043.41 51.76 o -6 2 0 514.73 580.05 11.90 o -5 2 0 6211.14 5869.15 65.32 o -4 2 0 6125.83 6253.90 67.60 o -3 2 0 212.55 230.70 11.84 o -1 2 0 14672.11 13694.64 156.85 o 0 2 0 1479.25 1021.96 15.00 o 1 2 0 15911.99 14395.12 133.43 o 2 2 0 10184.79 9643.29 95.04 o 3 2 0 800.26 729.66 13.49 o 4 2 0 5872.87 5779.65 61.91 o 5 2 0 5371.19 5431.56 62.58 o 6 2 0 3.62 9.41 5.25 o 7 2 0 2155.30 2161.99 41.20 o 8 2 0 454.96 437.31 48.98 o 9 2 0 884.41 945.66 45.10 o 10 2 0 1318.13 1226.23 53.56 o 11 2 0 262.54 206.78 50.07 o -13 3 0 706.80 623.35 71.05 o -12 3 0 84.88 93.65 35.41 o -11 3 0 1382.12 1338.48 55.62 o -10 3 0 1095.16 1081.69 37.53 o -9 3 0 500.47 488.45 25.05 o -8 3 0 2291.09 2527.81 53.70 o -7 3 0 3627.14 3730.74 39.03 o -6 3 0 1179.01 1089.31 16.90 o -5 3 0 12743.61 12241.47 166.34 o -4 3 0 2991.10 2998.17 48.44 o -3 3 0 972.99 987.73 12.53 o -2 3 0 5804.39 6189.59 60.60 o -1 3 0 1427.48 1494.92 19.11 o 0 3 0 101.64 46.78 3.49 o 1 3 0 8516.89 8292.14 75.02 o 2 3 0 3011.23 2689.48 29.71 o 3 3 0 9642.05 9286.18 85.88 o 4 3 0 5916.80 5728.71 57.95 o 5 3 0 69.74 97.71 10.27 o 6 3 0 2246.20 2233.35 36.88 o 7 3 0 2718.39 2755.61 57.45 o 8 3 0 166.70 124.50 36.81 o 9 3 0 968.13 1021.93 49.01 o 10 3 0 677.16 582.58 41.46 o -13 4 0 311.96 203.92 45.04 o -12 4 0 289.29 303.28 49.68 o -11 4 0 1632.11 1660.93 49.17 o -10 4 0 338.95 336.31 23.23 o -9 4 0 290.77 329.43 21.20 o -8 4 0 4352.50 4617.75 81.63 o -7 4 0 219.98 260.21 13.22 o -6 4 0 5399.75 5537.10 85.62 o -5 4 0 12105.57 11851.10 163.00 o -4 4 0 5219.06 4467.29 46.04 o -3 4 0 2885.16 3052.14 43.37 o -1 4 0 5.19 14.96 3.29 o 0 4 0 5052.17 5229.05 74.06 o 1 4 0 9215.92 8400.95 77.80 o 2 4 0 280.10 310.03 10.93 o 3 4 0 7218.87 6935.50 68.27 o 4 4 0 2293.78 2163.70 30.98 o 5 4 0 1296.85 1339.73 30.28 o 6 4 0 2986.69 3053.26 52.43 o 7 4 0 48.36 44.22 15.45 o 8 4 0 1559.73 1639.77 74.24 o 9 4 0 1036.47 1147.14 54.12 o 10 4 0 13.80 23.36 21.32 o -13 5 0 142.28 171.70 46.21 o -12 5 0 2013.40 2372.59 63.31 o -11 5 0 81.99 55.43 15.71 o -10 5 0 62.62 81.28 15.30 o -9 5 0 1557.49 1524.46 42.06 o -8 5 0 2658.18 2677.24 66.96 o -7 5 0 1016.35 991.32 34.58 o -6 5 0 12265.56 12083.35 169.18 o -5 5 0 2733.02 2638.46 48.28 o -4 5 0 2845.37 2727.93 38.27 o -3 5 0 8508.52 8347.36 90.02 o -2 5 0 1530.29 1308.48 22.83 o -1 5 0 2120.81 2280.08 25.68 o 0 5 0 5570.76 5712.88 53.63 o 1 5 0 785.41 751.39 17.09 o 2 5 0 3616.95 3619.14 41.51 o 3 5 0 3463.31 3157.16 40.72 o 4 5 0 380.71 345.85 17.06 o 5 5 0 2429.79 2446.53 46.09 o 6 5 0 1397.82 1381.46 34.56 o 7 5 0 401.01 410.42 33.62 o 8 5 0 1155.16 1247.84 80.39 o 9 5 0 239.49 248.37 68.87 o -13 6 0 178.38 168.19 24.11 o -12 6 0 1018.78 1075.23 42.65 o -11 6 0 17.82 17.24 12.79 o -10 6 0 1871.39 1884.14 50.90 o -9 6 0 3368.54 3256.11 83.80 o -8 6 0 8.48 11.85 11.97 o -7 6 0 928.51 1011.95 29.63 o -6 6 0 5965.46 5683.08 90.67 o -5 6 0 1416.52 1312.59 20.21 o -4 6 0 11511.96 11296.61 122.59 o -3 6 0 2117.35 2149.07 27.36 o -2 6 0 1718.16 1559.04 20.61 o -1 6 0 10487.83 10320.48 90.83 o 0 6 0 456.50 485.86 11.71 o 1 6 0 1179.22 1249.42 25.42 o 2 6 0 2632.89 2692.94 37.06 o 3 6 0 42.56 46.92 7.59 o 4 6 0 2566.66 2594.81 48.34 o 5 6 0 1935.94 1924.19 41.77 o 6 6 0 23.97 19.36 11.24 o 7 6 0 731.51 688.87 41.99 o 8 6 0 642.33 603.10 59.02 o -13 7 0 903.51 979.04 63.75 o -12 7 0 492.68 533.42 32.23 o -11 7 0 324.00 325.06 59.04 o -10 7 0 2446.91 2452.70 59.80 o -9 7 0 783.33 738.14 38.23 o -8 7 0 646.56 622.59 25.79 o -7 7 0 3802.69 3827.26 70.14 o -6 7 0 393.91 440.39 20.04 o -5 7 0 3297.18 3104.72 38.19 o -4 7 0 3870.29 3842.74 50.82 o -3 7 0 391.91 319.19 12.43 o -2 7 0 3349.82 3267.34 36.33 o -1 7 0 4504.75 4313.68 45.60 o 0 7 0 447.33 409.54 12.81 o 1 7 0 3230.50 3338.20 47.74 o 2 7 0 760.56 762.75 24.56 o 3 7 0 769.47 797.63 25.73 o 4 7 0 1075.02 1048.39 35.44 o 5 7 0 40.44 12.11 10.35 o 6 7 0 492.12 529.54 25.30 o 7 7 0 1154.64 1128.65 55.11 o -13 8 0 509.81 467.46 33.70 o -12 8 0 15.20 9.88 14.39 o -11 8 0 1566.09 1714.80 65.47 o -10 8 0 1555.46 1613.09 59.35 o -9 8 0 429.90 411.97 30.98 o -8 8 0 2227.43 2126.94 49.99 o -7 8 0 1534.50 1576.92 40.73 o -6 8 0 333.29 361.35 19.79 o -5 8 0 4085.82 4266.93 56.69 o -4 8 0 533.98 557.57 12.91 o -3 8 0 352.98 354.32 11.86 o -2 8 0 2499.10 2504.10 34.06 o -1 8 0 44.32 58.57 7.45 o 0 8 0 3196.36 3178.07 44.52 o 1 8 0 1784.97 1742.97 32.95 o 2 8 0 96.73 79.40 11.88 o 3 8 0 2350.32 2531.17 75.63 o 4 8 0 653.54 661.36 27.03 o 5 8 0 40.78 31.17 12.96 o 6 8 0 809.47 802.87 41.52 o -13 9 0 153.85 135.34 22.38 o -12 9 0 297.71 301.56 26.79 o -11 9 0 1499.42 1590.91 63.57 o -10 9 0 60.05 40.94 17.78 o -9 9 0 1189.65 1132.00 48.97 o -8 9 0 1569.08 1507.93 42.51 o -7 9 0 42.04 44.83 11.64 o -6 9 0 2200.51 2104.41 49.75 o -5 9 0 3323.29 3407.41 60.15 o -4 9 0 180.34 209.75 10.83 o -3 9 0 1096.30 1153.13 22.17 o -2 9 0 1099.56 1135.16 22.56 o -1 9 0 718.72 671.37 19.45 o 0 9 0 1478.86 1416.42 28.13 o 1 9 0 397.43 459.52 22.17 o 2 9 0 1726.36 1762.26 48.09 o 3 9 0 1692.95 1843.38 50.75 o 4 9 0 36.70 9.77 11.86 o 5 9 0 434.88 393.15 25.21 o -12 10 0 764.35 725.75 38.61 o -11 10 0 265.27 276.18 32.50 o -10 10 0 227.32 229.64 29.05 o -9 10 0 1666.34 1713.57 48.47 o -8 10 0 141.02 141.74 22.73 o -7 10 0 1045.70 955.29 34.14 o -6 10 0 3357.59 3273.35 61.22 o -5 10 0 723.75 663.21 45.39 o -4 10 0 2186.47 2235.71 61.27 o -3 10 0 1552.02 1478.90 36.43 o -2 10 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264.45 20.91 o 0 12 0 428.72 412.50 25.42 o 1 12 0 670.72 689.08 32.18 o -10 13 0 160.65 188.18 26.83 o -9 13 0 477.52 434.87 28.22 o -8 13 0 500.96 442.33 27.77 o -7 13 0 55.33 57.75 15.67 o -6 13 0 523.74 567.44 32.73 o -5 13 0 513.11 493.65 28.07 o -4 13 0 80.68 116.20 17.62 o -3 13 0 1177.63 1331.87 39.48 o -2 13 0 718.42 708.99 34.17 o -1 13 0 28.20 20.98 14.81 o 0 13 0 440.18 432.30 28.11 o -8 14 0 136.34 98.85 19.24 o -7 14 0 162.26 171.75 22.15 o -6 14 0 555.60 576.20 32.10 o -5 14 0 38.71 16.88 15.69 o -4 14 0 347.09 357.54 27.00 o -3 14 0 637.88 653.29 35.68 o 3 -14 1 330.07 305.25 24.95 o 4 -14 1 579.86 541.06 31.27 o 5 -14 1 44.82 39.74 16.34 o 6 -14 1 453.12 497.11 30.25 o 7 -14 1 447.52 484.86 30.11 o 8 -14 1 10.59 29.24 15.91 o 0 -13 1 503.16 469.57 28.63 o 1 -13 1 431.50 447.26 27.09 o 2 -13 1 189.10 190.64 20.11 o 3 -13 1 1317.73 1350.61 41.97 o 4 -13 1 479.27 535.17 29.06 o 5 -13 1 142.89 184.05 20.09 o 6 -13 1 557.52 479.83 34.74 o 7 -13 1 81.76 59.64 15.57 o 8 -13 1 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