#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222404.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_2222404_Fobs loop_ _publ_author_name 'Chen, Lei-Qi' 'Guo, Jian-Nan' 'Xuan, Wei-Min' 'Lin, Yi-Ji' 'Zhang, Hui' _publ_section_title ; Tris(dibenzoylmethanido-\k^2^O,O')[(6R,8R)-({-})-7,7-dimethyl-3-(2-pyridyl)-5,6,7,8-tetrahydro-6,8-methanoisoquinoline-\k^2^N,N']terbium(III) ; _journal_coeditor_code NG2576 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m705 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.470 _cell_angle_gamma 90.000 _cell_length_a 9.5158 _cell_length_b 20.7896 _cell_length_c 12.7686 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ng2576Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.00 _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+1/2, -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 4 -22 0 49.55 -188.42 238.55 o 5 -22 0 604.52 1093.49 233.71 o 4 -21 0 465.37 670.91 297.81 o 5 -21 0 189.31 394.66 325.62 o 3 -20 0 987.49 894.51 319.57 o 4 -20 0 42.87 31.11 148.30 o 5 -20 0 1072.92 835.51 285.05 o 6 -20 0 190.54 194.56 83.23 o 3 -19 0 596.00 571.21 278.46 o 4 -19 0 985.30 909.88 74.90 o 5 -19 0 113.87 85.02 87.39 o 6 -19 0 965.84 1000.55 119.75 o 7 -19 0 414.84 199.57 110.51 o 3 -18 0 2114.02 1891.71 266.25 o 4 -18 0 74.50 15.71 60.73 o 5 -18 0 1223.90 1168.49 156.93 o 6 -18 0 249.48 367.28 128.49 o 7 -18 0 114.02 198.58 115.21 o 2 -17 0 903.70 733.46 300.44 o 3 -17 0 1137.65 796.24 311.88 o 4 -17 0 2124.62 1930.31 158.96 o 5 -17 0 111.79 144.86 79.42 o 6 -17 0 1706.40 1658.25 174.78 o 7 -17 0 657.49 643.70 122.25 o 8 -17 0 55.08 73.16 102.60 o 2 -16 0 1528.49 1406.91 350.46 o 3 -16 0 1512.59 1307.92 112.32 o 4 -16 0 356.07 220.85 98.53 o 5 -16 0 2658.70 2607.37 154.26 o 6 -16 0 481.27 534.93 108.52 o 7 -16 0 379.13 471.13 114.54 o 8 -16 0 748.72 1044.98 126.69 o 2 -15 0 1985.11 1839.27 231.41 o 3 -15 0 274.95 301.00 85.20 o 4 -15 0 1328.98 1361.20 106.54 o 5 -15 0 502.01 448.26 85.38 o 6 -15 0 2061.83 1915.78 164.17 o 7 -15 0 884.77 847.09 137.20 o 8 -15 0 144.98 81.50 103.19 o 2 -14 0 2998.62 3073.69 407.41 o 3 -14 0 2791.94 2812.34 179.72 o 4 -14 0 175.55 145.61 67.14 o 5 -14 0 3150.21 3143.00 197.38 o 6 -14 0 1226.30 974.81 130.87 o 7 -14 0 191.61 215.47 96.81 o 8 -14 0 686.05 653.54 147.02 o 9 -14 0 30.39 252.45 194.27 o 1 -13 0 3237.64 3058.19 237.89 o 2 -13 0 2566.00 2459.58 201.56 o 3 -13 0 327.56 296.67 67.30 o 4 -13 0 3472.05 3318.86 185.10 o 5 -13 0 478.15 417.83 99.34 o 6 -13 0 1163.25 1332.16 213.30 o 7 -13 0 943.82 851.58 149.15 o 8 -13 0 31.00 13.88 108.27 o 9 -13 0 337.60 570.79 302.34 o 1 -12 0 1752.84 1451.98 228.44 o 2 -12 0 4721.46 4813.64 184.96 o 3 -12 0 1232.05 1208.86 88.91 o 4 -12 0 2.50 63.67 65.19 o 5 -12 0 3655.39 3487.90 210.31 o 6 -12 0 308.79 355.87 124.68 o 7 -12 0 353.73 341.76 123.35 o 8 -12 0 717.82 664.52 143.27 o 9 -12 0 51.78 -29.82 126.21 o 1 -11 0 8406.24 8076.03 551.31 o 2 -11 0 3052.43 2791.25 145.42 o 3 -11 0 134.51 146.81 71.73 o 4 -11 0 4330.67 4425.10 210.27 o 5 -11 0 89.72 109.49 88.34 o 6 -11 0 1473.89 1690.45 134.04 o 7 -11 0 1153.88 1125.26 171.01 o 8 -11 0 48.77 125.69 116.59 o 9 -11 0 619.04 544.10 133.55 o 10 -11 0 246.29 503.93 199.93 o 1 -10 0 1994.32 1952.50 226.02 o 2 -10 0 6180.37 6514.52 217.54 o 3 -10 0 3458.18 3471.94 157.66 o 4 -10 0 214.59 167.40 82.30 o 5 -10 0 4389.31 4817.57 241.25 o 6 -10 0 848.05 905.26 144.71 o 7 -10 0 2172.43 2560.46 201.36 o 8 -10 0 1151.89 1234.31 197.31 o 9 -10 0 10.54 79.42 129.65 o 10 -10 0 576.44 879.22 185.27 o 1 -9 0 13804.54 14353.99 380.20 o 2 -9 0 2990.51 2930.12 122.77 o 3 -9 0 2529.98 2716.39 132.57 o 4 -9 0 6935.94 6883.14 276.95 o 5 -9 0 994.72 1082.80 126.17 o 6 -9 0 2382.72 2683.99 174.11 o 7 -9 0 1773.67 2101.34 172.46 o 8 -9 0 248.83 278.76 137.63 o 9 -9 0 1181.33 1187.48 204.76 o 10 -9 0 84.27 116.05 147.58 o 1 -8 0 2010.52 2141.02 92.36 o 2 -8 0 5115.31 4945.66 139.05 o 3 -8 0 3620.00 3514.55 161.22 o 4 -8 0 2015.30 1928.06 118.63 o 5 -8 0 8911.94 9289.36 381.96 o 6 -8 0 1471.74 1395.13 173.78 o 7 -8 0 936.38 913.54 170.41 o 8 -8 0 2778.63 2566.28 263.58 o 9 -8 0 58.60 65.14 96.72 o 10 -8 0 702.80 522.18 220.06 o 1 -7 0 16278.99 15925.37 331.15 o 2 -7 0 2776.34 2818.53 286.47 o 3 -7 0 773.06 751.72 81.18 o 4 -7 0 11098.06 10879.30 368.40 o 5 -7 0 788.09 829.93 113.67 o 6 -7 0 2868.33 3170.54 239.78 o 7 -7 0 1309.26 1504.19 208.32 o 8 -7 0 143.12 69.09 124.30 o 9 -7 0 937.62 817.43 169.14 o 10 -7 0 180.83 186.72 125.46 o 1 -6 0 13054.46 13581.23 292.04 o 2 -6 0 29.84 42.24 46.90 o 3 -6 0 2628.75 2527.51 120.64 o 4 -6 0 133.46 117.33 69.63 o 5 -6 0 2566.40 2666.66 193.10 o 6 -6 0 906.09 998.72 129.47 o 7 -6 0 717.15 802.87 135.24 o 8 -6 0 2148.33 2531.94 310.75 o 9 -6 0 179.50 134.70 143.45 o 10 -6 0 398.25 314.91 180.12 o 1 -5 0 28852.08 28102.88 1208.46 o 2 -5 0 9818.98 9321.61 425.79 o 3 -5 0 1791.78 1688.40 119.72 o 4 -5 0 5165.41 5168.11 221.32 o 5 -5 0 2826.99 3009.99 195.14 o 6 -5 0 1956.71 2168.28 225.98 o 7 -5 0 1948.61 2249.92 217.34 o 8 -5 0 501.49 550.12 125.60 o 9 -5 0 711.04 692.36 156.58 o 10 -5 0 215.05 176.61 170.68 o 11 -5 0 183.49 266.13 128.14 o 0 -4 0 5441.78 5412.05 176.99 o 1 -4 0 7405.05 7730.60 171.69 o 2 -4 0 27060.91 27393.56 763.16 o 3 -4 0 1660.64 1557.06 120.20 o 4 -4 0 257.57 208.90 68.37 o 5 -4 0 2382.07 2625.68 207.61 o 6 -4 0 560.68 612.76 203.12 o 7 -4 0 623.01 601.95 238.99 o 8 -4 0 959.65 607.43 349.66 o 9 -4 0 100.04 127.11 91.65 o 10 -4 0 237.60 473.67 246.27 o 11 -4 0 85.63 333.51 196.30 o 1 -3 0 1625.25 1712.27 69.31 o 2 -3 0 17445.38 17736.93 539.38 o 3 -3 0 1385.31 1473.20 120.06 o 4 -3 0 6543.94 6811.60 305.12 o 5 -3 0 466.95 675.28 126.26 o 6 -3 0 1936.88 2174.39 239.23 o 7 -3 0 2162.28 2512.73 212.48 o 8 -3 0 101.60 69.04 172.78 o 9 -3 0 1223.09 1137.34 267.04 o 10 -3 0 175.46 206.55 149.12 o 11 -3 0 138.53 94.37 147.22 o 2 -2 0 4263.58 4112.79 208.84 o 3 -2 0 7730.82 8008.92 322.03 o 4 -2 0 781.29 784.76 115.41 o 5 -2 0 9386.81 9322.40 381.03 o 6 -2 0 1713.61 1817.86 220.04 o 7 -2 0 1313.84 2054.07 536.63 o 8 -2 0 1905.37 2761.99 350.52 o 9 -2 0 44.84 148.18 178.98 o 10 -2 0 325.80 450.33 226.84 o 11 -2 0 207.72 151.22 149.84 o 2 -1 0 13351.28 14002.57 447.57 o 3 -1 0 18878.45 19436.63 645.82 o 4 -1 0 18392.61 19174.02 753.67 o 5 -1 0 496.68 540.14 128.28 o 6 -1 0 4204.14 4600.64 261.60 o 7 -1 0 1618.11 1933.25 262.08 o 8 -1 0 235.29 440.37 198.10 o 9 -1 0 1238.56 1755.80 361.02 o 10 -1 0 254.93 344.36 231.93 o 11 -1 0 184.53 -181.52 186.66 o 2 0 0 26915.75 26704.51 803.73 o 3 0 0 43166.64 44369.05 1798.50 o 4 0 0 32.51 68.48 84.42 o 5 0 0 15424.23 16181.62 633.20 o 6 0 0 2768.58 3402.01 278.40 o 7 0 0 2862.56 3472.10 510.58 o 8 0 0 3838.17 4664.45 684.71 o 9 0 0 23.80 91.65 123.34 o 10 0 0 499.32 449.63 235.85 o 11 0 0 273.91 166.98 308.74 o 2 1 0 12025.26 12378.86 366.12 o 3 1 0 19801.10 20028.53 722.43 o 4 1 0 19604.52 19896.73 751.23 o 5 1 0 379.73 493.05 92.66 o 6 1 0 4449.71 4870.06 340.07 o 7 1 0 1603.04 1718.32 187.39 o 8 1 0 268.27 379.23 199.08 o 9 1 0 1191.23 1646.78 216.38 o 10 1 0 245.14 621.63 332.71 o 11 1 0 199.61 342.91 624.96 o 2 2 0 4961.13 4921.33 206.03 o 3 2 0 6892.21 6952.45 312.45 o 4 2 0 817.71 754.41 112.43 o 5 2 0 9809.21 10334.27 458.45 o 6 2 0 1829.13 1870.72 230.64 o 7 2 0 1416.07 1610.67 251.29 o 8 2 0 2121.68 2343.66 278.28 o 9 2 0 40.99 159.63 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11 0 238.15 200.68 141.14 o 0 12 0 6497.30 6421.06 147.63 o 1 12 0 1579.95 1442.07 115.82 o 2 12 0 4436.00 4456.99 147.53 o 3 12 0 1461.68 1601.27 92.58 o 4 12 0 3.08 -21.51 74.03 o 5 12 0 3461.60 3730.33 251.52 o 6 12 0 269.79 370.37 173.20 o 7 12 0 261.11 469.43 136.78 o 8 12 0 626.45 718.32 178.88 o 9 12 0 37.50 125.76 140.66 o 1 13 0 3443.78 3499.07 167.61 o 2 13 0 2530.06 2747.17 138.92 o 3 13 0 383.79 360.64 70.65 o 4 13 0 3999.76 3675.72 754.39 o 5 13 0 371.33 238.55 120.32 o 6 13 0 1329.76 1495.32 251.96 o 7 13 0 879.76 1041.95 183.64 o 8 13 0 16.35 27.33 146.94 o 9 13 0 327.71 578.56 419.72 o 0 14 0 5848.56 5842.25 149.98 o 1 14 0 560.99 597.78 34.57 o 2 14 0 3031.56 3018.65 121.54 o 3 14 0 2618.56 2625.52 141.38 o 4 14 0 159.48 83.69 88.01 o 5 14 0 2713.13 2815.26 221.44 o 6 14 0 1160.42 1006.55 143.04 o 7 14 0 164.32 80.39 141.21 o 8 14 0 606.43 591.53 166.59 o 9 14 0 26.28 -201.10 340.18 o 1 15 0 3699.83 3774.23 83.09 o 2 15 0 2048.24 2076.64 111.50 o 3 15 0 302.66 274.22 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