#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231498.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_2231498_Fobs loop_ _publ_author_name 'Shen, Jin-Bei' 'Liu, Jia-Lu' 'Zhao, Guo-Liang' _publ_section_title ; Tetrakis(\m-2-phenoxypropionato)-\k^3^O,O':O';\k^3^O:O,O';\k^4^O:O'-bis[(1,10-phenanthroline-\k^2^N,N')(2-phenoxypropionato-\k^2^O,O')terbium(III)] ; _journal_coeditor_code HB6349 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1234 _journal_volume 67 _journal_year 2011 _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 120.585 _cell_angle_gamma 90.000 _cell_length_a 11.4747 _cell_length_b 25.8130 _cell_length_c 13.8530 _exptl_crystal_F_000 1679.68 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb6349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.68 _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 1 0 0 120187.28 108733.66 3288.84 o 2 0 0 296.11 336.52 43.76 o 3 0 0 9774.71 9084.06 339.92 o 4 0 0 83.27 190.36 45.23 o 5 0 0 505.38 719.33 84.03 o 6 0 0 7392.56 7257.93 343.18 o 7 0 0 2831.00 2982.24 200.00 o 8 0 0 4533.83 3878.98 374.31 o 9 0 0 4477.28 5066.05 465.64 o 10 0 0 6804.74 7006.49 564.99 o 11 0 0 7174.88 7982.89 646.27 o 1 1 0 141.62 91.29 13.76 o 2 1 0 307.66 395.69 45.80 o 3 1 0 846.87 928.79 59.77 o 4 1 0 323.61 329.12 38.99 o 5 1 0 521.04 560.10 53.61 o 6 1 0 139.56 223.05 48.08 o 7 1 0 596.27 643.90 69.34 o 8 1 0 3.14 0.00 84.43 o 9 1 0 64.07 53.20 155.21 o 10 1 0 141.56 328.52 123.27 o 11 1 0 36.88 163.58 130.22 o 1 2 0 70581.84 72241.84 1013.98 o 2 2 0 49180.52 48907.95 1216.16 o 3 2 0 7833.91 7733.53 155.40 o 4 2 0 6970.61 6613.39 136.29 o 5 2 0 6.24 14.29 26.93 o 6 2 0 4941.23 4999.00 198.04 o 7 2 0 1255.78 1274.60 90.83 o 8 2 0 4936.53 4589.52 288.97 o 9 2 0 6436.44 6864.35 490.17 o 10 2 0 6703.74 7919.48 610.39 o 11 2 0 6020.83 6297.22 407.32 o 1 3 0 5575.23 5786.76 116.28 o 2 3 0 518.59 561.60 26.86 o 3 3 0 2189.96 2256.24 83.59 o 4 3 0 1151.11 1212.16 54.00 o 5 3 0 142.93 122.77 32.14 o 6 3 0 1790.41 2012.41 100.03 o 7 3 0 1171.68 1258.12 89.87 o 8 3 0 88.40 113.22 120.62 o 9 3 0 164.21 185.01 131.63 o 10 3 0 381.93 247.89 117.84 o 11 3 0 365.02 468.87 145.87 o 0 4 0 10653.80 11576.18 294.77 o 1 4 0 25997.77 26017.30 435.35 o 2 4 0 40914.64 39907.61 524.90 o 3 4 0 2832.70 2754.16 90.22 o 4 4 0 4608.37 4178.63 111.26 o 5 4 0 614.94 629.67 60.59 o 6 4 0 2301.93 2333.54 104.19 o 7 4 0 2668.50 2705.03 124.40 o 8 4 0 3045.30 2794.49 231.90 o 9 4 0 7252.27 6814.48 363.58 o 10 4 0 7123.61 6888.53 425.14 o 11 4 0 4293.77 4859.96 422.95 o 1 5 0 3119.06 3113.36 100.27 o 2 5 0 1266.89 1155.84 46.15 o 3 5 0 2989.05 3034.11 67.84 o 4 5 0 30.56 0.00 16.77 o 5 5 0 29.26 9.41 24.22 o 6 5 0 1004.05 1012.32 78.35 o 7 5 0 485.19 507.27 65.70 o 8 5 0 416.51 268.47 110.90 o 9 5 0 88.97 152.00 108.24 o 10 5 0 449.50 681.93 124.75 o 11 5 0 74.52 166.36 104.08 o 0 6 0 11375.41 10705.46 297.81 o 1 6 0 32519.86 32293.54 545.54 o 2 6 0 28358.13 26584.79 406.46 o 3 6 0 12064.00 11439.40 187.38 o 4 6 0 5635.64 5540.44 184.20 o 5 6 0 172.51 99.82 29.23 o 6 6 0 1413.44 1426.27 83.11 o 7 6 0 4147.21 4093.03 140.01 o 8 6 0 4449.78 4603.96 232.08 o 9 6 0 4165.90 4370.86 243.83 o 10 6 0 5008.13 4872.04 272.67 o 11 6 0 4526.34 5358.03 384.94 o 1 7 0 532.21 591.42 73.59 o 2 7 0 31.31 39.28 26.71 o 3 7 0 1583.15 1572.60 70.65 o 4 7 0 2017.73 2004.65 54.94 o 5 7 0 202.99 164.68 42.11 o 6 7 0 1082.57 1154.60 71.28 o 7 7 0 1498.11 1477.16 112.65 o 8 7 0 1144.17 1070.54 128.51 o 9 7 0 622.24 510.15 112.88 o 10 7 0 249.32 247.59 110.24 o 11 7 0 22.57 124.64 133.60 o 0 8 0 25642.95 24730.62 625.47 o 1 8 0 19405.32 18678.90 349.85 o 2 8 0 22187.51 22990.69 424.29 o 3 8 0 44893.06 45016.00 618.78 o 4 8 0 6866.43 6846.26 139.04 o 5 8 0 308.19 256.24 43.33 o 6 8 0 560.04 660.55 120.53 o 7 8 0 4326.59 4220.72 209.63 o 8 8 0 3909.98 3967.47 218.96 o 9 8 0 6424.70 6356.06 285.64 o 10 8 0 4184.41 4393.44 334.75 o 11 8 0 4463.44 4277.11 357.18 o 1 9 0 3096.53 3295.85 110.54 o 2 9 0 4982.85 5076.85 126.04 o 3 9 0 739.64 759.68 44.15 o 4 9 0 548.69 611.81 42.88 o 5 9 0 398.83 377.00 46.79 o 6 9 0 3725.10 3780.71 134.58 o 7 9 0 2898.93 3129.70 133.20 o 8 9 0 150.91 173.37 82.69 o 9 9 0 111.92 220.64 165.95 o 10 9 0 566.59 339.06 143.42 o 11 9 0 110.42 144.97 135.88 o 0 10 0 20743.14 20249.26 844.36 o 1 10 0 27033.51 26288.08 482.56 o 2 10 0 47583.52 47638.10 727.60 o 3 10 0 23618.88 24477.92 368.85 o 4 10 0 890.79 949.05 51.97 o 5 10 0 709.08 769.89 60.39 o 6 10 0 71.95 0.00 38.22 o 7 10 0 265.23 165.31 54.28 o 8 10 0 5447.89 5304.69 327.07 o 9 10 0 15459.69 15192.84 594.81 o 10 10 0 4033.44 4215.17 340.22 o 11 10 0 3648.21 3936.93 354.46 o 1 11 0 169.89 135.43 39.17 o 2 11 0 178.50 202.99 40.67 o 3 11 0 1510.98 1684.96 67.18 o 4 11 0 815.79 788.02 48.74 o 5 11 0 638.19 620.62 67.16 o 6 11 0 3753.86 3420.02 157.34 o 7 11 0 15.95 0.00 51.00 o 8 11 0 270.20 178.71 101.36 o 9 11 0 784.44 918.53 181.86 o 10 11 0 658.48 549.23 167.00 o 0 12 0 54299.52 55080.96 1331.41 o 1 12 0 36492.93 36209.36 652.38 o 2 12 0 15035.75 14166.95 272.36 o 3 12 0 12784.38 12563.35 256.96 o 4 12 0 825.21 770.10 52.55 o 5 12 0 156.72 124.40 46.71 o 6 12 0 135.65 125.85 52.71 o 7 12 0 1976.55 2179.08 148.83 o 8 12 0 6421.53 6280.65 364.13 o 9 12 0 9869.57 9461.58 458.50 o 10 12 0 4933.47 4692.29 365.22 o 1 13 0 108.98 159.09 43.77 o 2 13 0 2205.05 2513.37 100.73 o 3 13 0 8.56 0.00 31.74 o 4 13 0 1213.21 1157.17 63.46 o 5 13 0 387.58 449.79 65.16 o 6 13 0 1489.62 1608.95 144.73 o 7 13 0 26.39 90.26 66.48 o 8 13 0 38.08 5.69 78.68 o 9 13 0 140.74 75.81 126.17 o 10 13 0 7.97 0.00 130.75 o 0 14 0 37534.67 38527.09 1153.57 o 1 14 0 42672.41 42178.60 761.78 o 2 14 0 20227.35 19872.42 363.39 o 3 14 0 9849.25 10381.94 234.40 o 4 14 0 74.47 84.94 43.83 o 5 14 0 87.66 134.37 52.78 o 6 14 0 5.42 16.55 52.41 o 7 14 0 2643.88 2660.85 272.05 o 8 14 0 3156.22 3220.51 243.60 o 9 14 0 5283.00 6111.18 569.21 o 10 14 0 4616.24 5410.99 398.54 o 1 15 0 267.29 285.87 55.35 o 2 15 0 12.69 50.97 35.86 o 3 15 0 668.15 654.26 67.24 o 4 15 0 517.26 523.89 74.58 o 5 15 0 2901.32 2833.02 138.23 o 6 15 0 1919.00 1927.37 170.90 o 7 15 0 5.72 0.00 62.24 o 8 15 0 103.49 0.00 85.08 o 9 15 0 12.81 84.19 123.25 o 10 15 0 5.36 65.78 188.92 o 0 16 0 22225.61 21880.49 765.06 o 1 16 0 24217.22 23448.13 543.29 o 2 16 0 14424.10 14686.95 300.01 o 3 16 0 6901.84 6681.58 258.94 o 4 16 0 3364.81 3504.00 186.72 o 5 16 0 12.22 0.00 50.27 o 6 16 0 1797.78 1598.77 120.11 o 7 16 0 1087.55 1308.41 174.08 o 8 16 0 2814.32 3149.18 226.01 o 9 16 0 3668.42 4409.73 440.36 o 10 16 0 2755.98 3467.29 468.22 o 1 17 0 2583.55 2867.35 149.65 o 2 17 0 448.18 358.72 55.14 o 3 17 0 7.24 15.52 65.49 o 4 17 0 171.71 293.88 62.37 o 5 17 0 2287.20 2215.29 132.43 o 6 17 0 1582.84 1510.13 118.07 o 7 17 0 598.19 530.24 94.84 o 8 17 0 896.25 870.77 142.64 o 9 17 0 298.41 631.02 172.25 o 0 18 0 12895.93 12953.63 617.32 o 1 18 0 11637.40 11997.87 375.89 o 2 18 0 10018.04 11095.10 377.38 o 3 18 0 5843.71 5737.63 182.28 o 4 18 0 1077.59 1109.83 95.82 o 5 18 0 177.07 148.66 61.01 o 6 18 0 488.49 386.89 79.20 o 7 18 0 2181.77 2044.89 154.79 o 8 18 0 3099.65 3165.84 233.40 o 9 18 0 2911.95 3017.33 790.34 o 1 19 0 564.97 554.36 85.70 o 2 19 0 993.02 805.87 97.40 o 3 19 0 662.06 539.79 90.96 o 4 19 0 843.20 814.34 89.57 o 5 19 0 2839.49 2621.79 147.69 o 6 19 0 848.33 819.92 98.97 o 7 19 0 902.09 911.06 109.83 o 8 19 0 633.25 689.07 138.43 o 9 19 0 123.56 76.25 175.60 o 0 20 0 7474.47 7348.65 345.84 o 1 20 0 5400.51 5262.96 218.30 o 2 20 0 4533.29 4736.49 209.23 o 3 20 0 6193.50 5937.63 313.20 o 4 20 0 2241.26 2199.53 133.37 o 5 20 0 372.93 346.76 80.05 o 6 20 0 243.29 188.47 74.65 o 7 20 0 1659.26 1804.31 145.74 o 8 20 0 1558.73 1609.55 188.14 o 1 21 0 58.51 112.08 68.37 o 2 21 0 7.30 59.16 65.11 o 3 21 0 2491.51 2341.41 242.18 o 4 21 0 666.76 722.68 107.80 o 5 21 0 1100.42 1091.66 146.27 o 6 21 0 1249.81 1278.20 137.86 o 7 21 0 1074.41 1056.54 140.80 o 8 21 0 312.35 223.74 139.43 o 0 22 0 7241.30 6782.23 368.97 o 1 22 0 6881.22 6900.88 260.30 o 2 22 0 4430.78 4133.90 211.99 o 3 22 0 4741.57 5178.67 263.15 o 4 22 0 3754.74 3757.23 209.63 o 5 22 0 369.65 251.66 92.95 o 6 22 0 392.90 466.80 96.55 o 7 22 0 553.53 589.83 117.15 o 8 22 0 1022.83 959.22 194.97 o 1 23 0 4.16 85.53 69.13 o 2 23 0 12.92 47.37 71.12 o 3 23 0 1474.62 1359.38 139.47 o 4 23 0 612.12 714.05 115.62 o 5 23 0 490.08 527.44 109.35 o 6 23 0 363.30 241.16 107.60 o 7 23 0 629.57 516.75 345.49 o 0 24 0 9712.47 9456.10 528.50 o 1 24 0 8541.65 9258.54 311.74 o 2 24 0 4441.38 4839.96 241.09 o 3 24 0 3503.86 3727.77 218.63 o 4 24 0 2196.37 2352.59 296.30 o 5 24 0 276.55 174.78 97.26 o 6 24 0 133.52 104.16 151.45 o 7 24 0 679.76 486.36 177.50 o 1 25 0 18.56 168.35 88.05 o 2 25 0 46.68 0.00 86.77 o 3 25 0 3101.99 3172.37 255.03 o 4 25 0 807.23 661.87 120.67 o 5 25 0 366.92 419.07 116.66 o 6 25 0 496.65 583.47 183.93 o 0 26 0 7507.19 7867.64 427.24 o 1 26 0 4009.44 4649.75 252.05 o 2 26 0 3879.85 4099.07 252.97 o 3 26 0 3558.50 3519.25 227.60 o 4 26 0 563.30 531.36 119.24 o 5 26 0 21.76 81.76 99.64 o 6 26 0 51.93 0.00 135.66 o 1 27 0 3.60 46.05 92.67 o 2 27 0 274.24 316.21 110.30 o 3 27 0 717.52 698.62 126.65 o 4 27 0 687.02 628.61 164.98 o 5 27 0 608.38 658.57 161.44 o 0 28 0 5948.07 6889.17 443.94 o 1 28 0 3351.13 3784.97 245.54 o 2 28 0 2417.80 2529.67 207.13 o 3 28 0 1125.14 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