#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214032.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_2214032_Fobs loop_ _publ_author_name 'Zhong, H.' 'Yang, X.-M.' 'Luo, Q.-Y.' 'Xu, Y.-P.' _publ_section_title ; (1,10-Phenanthroline)tri(3-phenylpropanoato)lanthanum(III) ; _journal_coeditor_code AT2323 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1909 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.163 _cell_angle_gamma 90.000 _cell_length_a 19.9038 _cell_length_b 8.7832 _cell_length_c 21.0124 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7951 _[local]_cod_data_source_file at2323Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4896.31 5500.29 107.04 o 4 0 0 5430.31 6503.01 76.92 o 6 0 0 10452.88 9785.04 123.70 o 8 0 0 15595.20 14740.25 170.32 o 10 0 0 13752.12 11739.07 172.87 o 12 0 0 499.07 284.19 34.07 o 14 0 0 10190.15 11836.44 169.95 o 16 0 0 2749.81 3082.30 147.52 o 18 0 0 119.90 80.79 59.97 o 20 0 0 780.81 982.71 120.33 o 22 0 0 2045.92 2013.89 172.87 o 24 0 0 239.36 87.97 123.65 o 1 1 0 2259.23 2289.30 29.76 o 2 1 0 17635.78 16291.87 123.91 o 3 1 0 29309.79 30270.15 224.18 o 4 1 0 46649.79 49487.11 359.98 o 5 1 0 8961.32 11860.53 100.99 o 6 1 0 21984.23 20712.37 153.19 o 7 1 0 4076.34 4623.96 50.75 o 8 1 0 1178.13 929.01 26.46 o 9 1 0 1686.41 1844.50 38.33 o 10 1 0 20156.54 22378.11 195.20 o 11 1 0 1576.97 2130.39 42.04 o 12 1 0 6426.78 5516.21 70.06 o 13 1 0 438.15 188.80 36.71 o 14 1 0 20.29 37.18 22.92 o 15 1 0 530.81 509.52 38.88 o 16 1 0 1795.31 2110.81 60.23 o 17 1 0 114.09 125.42 39.16 o 18 1 0 3375.34 3314.40 103.55 o 19 1 0 14.55 -14.34 48.75 o 20 1 0 613.01 691.75 66.91 o 21 1 0 193.78 190.56 65.30 o 22 1 0 2.44 -0.51 75.68 o 23 1 0 153.68 144.62 90.56 o 0 2 0 13916.97 12030.58 253.34 o 1 2 0 56.06 80.24 9.03 o 2 2 0 30114.93 35622.77 583.52 o 3 2 0 157.69 222.87 15.76 o 4 2 0 7997.97 6588.26 65.52 o 5 2 0 4375.02 5172.64 55.98 o 6 2 0 17444.18 17029.38 143.22 o 7 2 0 3.92 2.04 11.59 o 8 2 0 9342.87 11751.93 103.48 o 9 2 0 6156.57 6720.95 72.25 o 10 2 0 481.32 557.81 24.97 o 11 2 0 3190.06 2754.90 47.78 o 12 2 0 2560.56 2386.68 65.86 o 13 2 0 863.41 998.71 40.88 o 14 2 0 3934.97 4159.89 79.15 o 15 2 0 460.65 417.51 53.47 o 16 2 0 2249.92 2082.07 71.28 o 17 2 0 1513.47 1455.81 84.82 o 18 2 0 100.36 53.88 48.85 o 19 2 0 696.43 732.22 69.09 o 20 2 0 441.54 413.74 66.39 o 21 2 0 9.85 14.57 63.15 o 22 2 0 435.29 552.09 77.45 o 23 2 0 146.42 153.31 77.17 o 1 3 0 22694.45 20864.40 208.99 o 2 3 0 559.89 520.02 19.37 o 3 3 0 7901.11 11630.82 178.18 o 4 3 0 142.01 97.26 15.95 o 5 3 0 6837.95 6983.94 85.26 o 6 3 0 101.76 68.37 13.75 o 7 3 0 16371.21 13789.83 126.80 o 8 3 0 1296.33 1063.29 32.09 o 9 3 0 5501.06 6232.50 81.97 o 10 3 0 1378.05 1423.70 36.70 o 11 3 0 80.84 149.71 25.12 o 12 3 0 2091.52 1783.91 60.51 o 13 3 0 1093.19 1269.07 52.02 o 14 3 0 26.98 64.30 30.94 o 15 3 0 4118.46 4538.17 101.87 o 16 3 0 137.25 173.25 38.49 o 17 3 0 1250.59 1483.06 83.18 o 18 3 0 147.21 80.35 41.46 o 19 3 0 270.34 179.74 59.60 o 20 3 0 110.21 130.81 63.12 o 21 3 0 921.10 823.37 81.05 o 22 3 0 0.17 34.16 73.41 o 23 3 0 304.55 331.77 80.79 o 0 4 0 259.15 333.41 30.38 o 1 4 0 13225.61 13729.92 183.22 o 2 4 0 412.96 251.45 22.65 o 3 4 0 14642.28 11368.15 217.69 o 4 4 0 1106.96 1095.29 29.14 o 5 4 0 11518.28 13012.76 244.81 o 6 4 0 341.57 336.58 21.84 o 7 4 0 1801.63 1341.90 54.56 o 8 4 0 125.89 166.89 42.66 o 9 4 0 4948.83 5454.76 74.77 o 10 4 0 98.14 28.64 24.20 o 11 4 0 8969.87 8692.59 121.98 o 12 4 0 29.04 62.84 28.35 o 13 4 0 3593.21 4030.42 87.17 o 14 4 0 141.70 150.35 37.27 o 15 4 0 520.66 565.49 51.65 o 16 4 0 92.71 23.30 37.68 o 17 4 0 1545.90 1720.49 80.53 o 18 4 0 110.99 79.15 50.04 o 19 4 0 1118.16 1224.73 83.87 o 20 4 0 28.44 9.71 61.78 o 21 4 0 220.63 201.47 74.44 o 22 4 0 41.41 -7.25 74.95 o 1 5 0 12603.05 11639.33 142.74 o 2 5 0 222.78 108.32 25.34 o 3 5 0 745.30 1057.14 41.24 o 4 5 0 18.21 16.35 20.92 o 5 5 0 3803.54 4690.45 66.05 o 6 5 0 302.59 255.16 24.38 o 7 5 0 8142.73 7834.09 144.42 o 8 5 0 29.61 140.44 34.18 o 9 5 0 3631.63 3941.75 97.53 o 10 5 0 1778.01 1846.13 96.77 o 11 5 0 134.46 89.02 44.80 o 12 5 0 712.57 555.02 61.77 o 13 5 0 2138.63 1844.45 75.39 o 14 5 0 108.46 81.40 46.28 o 15 5 0 3515.43 3677.03 107.63 o 16 5 0 43.86 -4.81 52.08 o 17 5 0 491.43 463.97 67.12 o 18 5 0 139.55 197.74 64.82 o 19 5 0 147.19 132.99 66.12 o 20 5 0 17.22 43.06 73.81 o 21 5 0 601.67 654.58 90.45 o 0 6 0 6345.58 7167.58 174.10 o 1 6 0 2640.12 3096.38 116.39 o 2 6 0 1485.59 990.82 44.56 o 3 6 0 5416.04 4938.78 89.27 o 4 6 0 1008.67 687.66 37.78 o 5 6 0 4726.44 5437.87 84.95 o 6 6 0 625.26 896.64 66.69 o 7 6 0 0.45 4.58 34.13 o 8 6 0 784.86 754.56 51.35 o 9 6 0 2100.43 1893.45 81.87 o 10 6 0 594.33 560.60 59.58 o 11 6 0 1541.53 1559.96 105.07 o 12 6 0 70.12 25.66 56.53 o 13 6 0 1014.62 1096.82 84.78 o 14 6 0 983.79 1207.73 74.45 o 15 6 0 165.36 109.76 60.27 o 16 6 0 149.74 131.10 60.69 o 17 6 0 817.04 763.37 79.75 o 18 6 0 0.61 12.27 70.12 o 19 6 0 581.70 580.79 86.69 o 20 6 0 192.54 217.23 82.55 o 1 7 0 1129.16 1036.10 84.16 o 2 7 0 2686.12 2188.36 111.23 o 3 7 0 471.88 494.11 46.93 o 4 7 0 4653.37 5143.91 132.89 o 5 7 0 171.27 212.78 55.51 o 6 7 0 1098.32 1000.79 81.76 o 7 7 0 1569.05 1704.78 124.21 o 8 7 0 423.65 345.61 88.34 o 9 7 0 362.16 320.06 62.44 o 10 7 0 2134.01 2905.89 263.49 o 11 7 0 99.08 66.33 63.59 o 12 7 0 1535.09 1630.62 142.23 o 13 7 0 466.24 400.36 116.89 o 14 7 0 32.37 22.31 77.25 o 15 7 0 403.79 542.21 102.05 o 16 7 0 53.56 19.64 91.35 o 17 7 0 9.48 25.33 98.62 o 18 7 0 856.35 1091.16 131.92 o 3 8 0 358.20 364.19 116.39 o 4 8 0 166.18 37.77 99.78 o 5 8 0 3.26 10.83 98.92 o 6 8 0 3039.32 3596.03 205.10 o 13 8 0 141.12 119.47 150.23 o 14 8 0 1445.86 1518.54 199.44 o 15 8 0 39.80 -14.76 158.10 o 16 8 0 577.36 657.88 198.21 o 1 9 0 202.22 251.12 119.22 o 2 9 0 2609.83 2806.01 215.56 o 3 9 0 79.54 57.70 120.45 o 4 9 0 2814.39 3195.30 221.22 o 12 9 0 1200.90 822.51 194.40 o 13 9 0 11.02 14.89 167.95 o 0 10 0 1294.69 1244.78 189.60 o 1 10 0 148.85 247.43 150.97 o 2 10 0 625.69 497.20 160.56 o 3 10 0 510.31 426.20 156.14 o 1 11 0 397.27 358.41 120.08 o 2 11 0 147.72 87.48 151.34 o -23 0 1 1157.33 1287.72 151.09 o -21 0 1 1179.38 1329.67 144.08 o -19 0 1 1.72 7.17 64.45 o -17 0 1 1554.16 1828.44 151.58 o -15 0 1 8635.47 8982.88 146.03 o -13 0 1 5617.82 5901.17 106.65 o -11 0 1 6242.52 8931.67 163.11 o -9 0 1 12096.70 10604.54 134.99 o -7 0 1 43985.07 44371.31 434.80 o -5 0 1 28080.95 28651.92 282.46 o -3 0 1 2188.90 1556.18 44.79 o 3 0 1 52214.96 51258.78 559.52 o 5 0 1 53.87 41.53 17.03 o 7 0 1 41690.88 44171.59 470.40 o 9 0 1 10786.00 9531.73 126.28 o 11 0 1 97.42 78.25 39.37 o 13 0 1 5093.69 5773.62 105.98 o 15 0 1 5219.36 4912.11 218.21 o 17 0 1 312.69 451.47 68.76 o 19 0 1 364.52 403.27 76.82 o 21 0 1 1407.93 1469.57 151.71 o 23 0 1 614.50 823.00 152.69 o -24 1 1 59.47 102.19 94.45 o -23 1 1 155.13 108.87 86.99 o -22 1 1 369.73 417.81 85.15 o -21 1 1 400.24 416.33 66.36 o -20 1 1 93.02 84.56 55.16 o -19 1 1 2315.40 2563.98 122.01 o -18 1 1 45.96 31.93 46.27 o -17 1 1 2052.33 2157.34 69.87 o -16 1 1 302.80 463.47 39.09 o -15 1 1 147.83 101.82 26.08 o -14 1 1 1301.03 1419.63 45.28 o -13 1 1 4659.88 3966.85 61.36 o -12 1 1 58.33 44.07 15.97 o -11 1 1 13615.35 15735.77 155.67 o -10 1 1 1749.77 2057.73 39.16 o -9 1 1 6654.97 5444.14 92.40 o -8 1 1 2421.62 1741.92 31.75 o -7 1 1 638.09 524.94 27.31 o -6 1 1 502.03 321.40 18.26 o -5 1 1 11758.20 11828.58 100.35 o -4 1 1 7120.72 6626.62 68.04 o -3 1 1 14345.41 15304.99 159.13 o -2 1 1 6666.27 6763.32 53.15 o 0 1 1 10245.78 10026.87 139.06 o 1 1 1 12844.88 12577.92 150.36 o 2 1 1 22633.57 22080.57 198.96 o 3 1 1 33317.38 35624.33 259.45 o 4 1 1 10224.69 11052.39 93.54 o 5 1 1 27426.85 24556.00 176.13 o 6 1 1 6313.35 7723.98 69.45 o 7 1 1 1909.85 2159.57 33.43 o 8 1 1 6316.45 8005.53 76.53 o 9 1 1 17239.13 15779.21 131.13 o 10 1 1 75.73 48.28 13.56 o 11 1 1 6206.07 6954.02 115.26 o 12 1 1 75.63 40.51 16.09 o 13 1 1 1176.20 1091.22 40.98 o 14 1 1 597.19 462.58 36.05 o 15 1 1 1008.66 869.99 42.34 o 16 1 1 77.98 84.31 36.27 o 17 1 1 2502.16 3099.19 100.72 o 18 1 1 0.16 -2.52 48.50 o 19 1 1 1673.56 1623.15 82.34 o 20 1 1 151.33 88.46 57.87 o 21 1 1 69.05 28.88 63.79 o 22 1 1 181.90 150.12 83.08 o 23 1 1 518.36 627.89 100.54 o -23 2 1 304.89 241.85 89.02 o -22 2 1 3.72 10.74 64.19 o -21 2 1 330.40 387.88 71.08 o -20 2 1 420.45 375.74 62.56 o -19 2 1 2.23 10.12 53.34 o -18 2 1 1588.60 1554.39 68.70 o -17 2 1 903.10 1071.29 58.82 o -16 2 1 990.92 1115.60 55.62 o -15 2 1 3779.57 3353.66 78.22 o -14 2 1 157.61 127.88 25.35 o -13 2 1 1368.51 1866.35 52.91 o -12 2 1 2508.82 2710.35 49.97 o -11 2 1 16.66 26.45 17.03 o -10 2 1 1091.24 1006.62 30.40 o -9 2 1 26.76 61.68 15.83 o -8 2 1 41.87 44.48 14.42 o -7 2 1 17563.93 19232.38 198.17 o -6 2 1 13824.11 14819.53 126.71 o -5 2 1 15.92 24.21 10.08 o -4 2 1 28575.25 25550.61 304.97 o -3 2 1 8781.45 8859.76 189.03 o -2 2 1 859.90 627.98 17.10 o -1 2 1 34539.15 36171.06 385.74 o 0 2 1 579.40 493.62 59.86 o 1 2 1 12481.87 13346.30 350.44 o 2 2 1 22140.07 23882.96 219.53 o 3 2 1 569.95 941.29 30.71 o 4 2 1 4536.89 3803.85 85.31 o 5 2 1 7471.71 7384.18 72.76 o 6 2 1 78.68 104.79 15.20 o 7 2 1 20926.06 21048.09 176.19 o 8 2 1 12900.51 13139.91 133.41 o 9 2 1 1218.37 1424.61 33.00 o 10 2 1 5191.00 4513.02 79.35 o 11 2 1 402.16 141.50 20.31 o 12 2 1 2644.71 3263.63 62.71 o 13 2 1 4066.70 4697.41 80.73 o 14 2 1 2.28 -0.88 24.56 o 15 2 1 4235.14 3987.47 98.60 o 16 2 1 1936.74 1949.90 68.19 o 17 2 1 80.97 86.46 49.91 o 18 2 1 1163.52 1310.21 77.49 o 19 2 1 346.75 372.91 62.70 o 20 2 1 92.97 54.81 59.93 o 21 2 1 561.12 532.10 72.66 o 22 2 1 68.25 91.08 71.16 o 23 2 1 108.79 107.83 77.69 o -23 3 1 28.96 44.36 70.78 o -22 3 1 838.72 885.65 85.77 o -21 3 1 110.49 41.17 64.47 o -20 3 1 352.81 337.42 68.32 o -19 3 1 169.52 159.21 50.79 o -18 3 1 525.55 745.30 58.66 o -17 3 1 172.03 142.10 37.76 o -16 3 1 3092.61 3128.88 104.50 o -15 3 1 2.64 6.33 28.55 o -14 3 1 2089.61 1914.55 62.52 o -13 3 1 975.08 923.65 78.28 o -12 3 1 8.75 2.22 21.98 o -11 3 1 1092.54 1172.98 38.49 o -10 3 1 1301.77 1614.06 47.13 o -9 3 1 157.67 73.93 16.40 o -8 3 1 33578.21 35006.20 277.32 o -7 3 1 5031.98 4914.67 61.74 o -6 3 1 21822.68 23355.89 191.48 o -5 3 1 3079.47 2805.21 52.69 o -4 3 1 1246.45 1345.54 31.55 o -3 3 1 3137.10 3544.87 39.81 o -2 3 1 29900.53 32533.73 248.88 o -1 3 1 3550.30 3600.79 59.17 o 0 3 1 4295.51 3411.40 115.35 o 1 3 1 651.68 640.23 27.53 o 2 3 1 8578.07 9910.58 175.62 o 3 3 1 1124.00 1048.76 38.87 o 4 3 1 1790.19 2119.28 38.97 o 5 3 1 650.53 940.88 37.67 o 6 3 1 27764.47 21568.52 194.94 o 7 3 1 2620.60 2920.81 60.72 o 8 3 1 10371.21 10184.42 97.04 o 9 3 1 3096.39 2809.21 47.85 o 10 3 1 11.37 2.23 17.62 o 11 3 1 2514.49 2704.96 57.33 o 12 3 1 1176.51 1491.10 46.34 o 13 3 1 1.96 2.10 23.99 o 14 3 1 6978.80 7282.75 156.76 o 15 3 1 154.57 82.62 32.45 o 16 3 1 1387.69 1377.27 63.02 o 17 3 1 348.21 295.67 48.28 o 18 3 1 0.66 18.68 52.92 o 19 3 1 219.01 190.78 59.81 o 20 3 1 864.46 883.91 79.85 o 21 3 1 13.39 -37.63 64.69 o 22 3 1 588.20 696.57 86.19 o -22 4 1 74.86 50.73 77.24 o -21 4 1 28.03 -2.05 66.84 o -20 4 1 834.52 923.07 72.44 o -19 4 1 8.67 49.26 48.71 o -18 4 1 1855.53 1989.54 81.01 o -17 4 1 253.94 125.06 43.83 o -16 4 1 577.39 729.63 55.16 o -15 4 1 16.31 24.28 36.21 o -14 4 1 1880.53 2122.46 70.56 o -13 4 1 4.28 14.27 30.80 o -12 4 1 11587.11 12373.03 173.85 o -11 4 1 503.50 802.56 50.72 o -10 4 1 8627.31 8455.42 113.02 o -9 4 1 809.00 699.60 31.78 o -8 4 1 934.02 1025.86 38.71 o -7 4 1 402.42 245.99 29.13 o -6 4 1 6878.03 8075.35 123.28 o -5 4 1 0.73 7.23 12.97 o -4 4 1 15786.78 11627.71 105.94 o -3 4 1 99.14 118.26 18.17 o -2 4 1 6769.61 7962.77 88.74 o -1 4 1 772.55 952.87 43.37 o 0 4 1 365.69 814.83 42.04 o 1 4 1 858.55 1319.06 39.04 o 2 4 1 10814.40 11644.34 136.70 o 3 4 1 1109.18 952.82 32.14 o 4 4 1 19768.57 18833.85 158.58 o 5 4 1 201.86 160.24 18.75 o 6 4 1 1880.31 2257.83 48.23 o 7 4 1 40.67 60.12 18.98 o 8 4 1 3781.37 3767.08 76.13 o 9 4 1 916.18 832.00 37.08 o 10 4 1 5934.53 4900.73 83.04 o 11 4 1 451.65 562.03 45.12 o 12 4 1 4322.30 4715.53 102.74 o 13 4 1 1.54 10.22 38.01 o 14 4 1 1.94 21.66 40.34 o 15 4 1 99.34 54.06 45.30 o 16 4 1 2350.90 2577.60 93.77 o 17 4 1 263.08 146.22 53.76 o 18 4 1 1433.76 1762.35 121.38 o 19 4 1 33.42 52.64 61.60 o 20 4 1 341.23 367.81 73.72 o 21 4 1 17.63 17.56 73.31 o 22 4 1 49.30 26.76 76.77 o -21 5 1 5.21 8.71 75.18 o -20 5 1 152.18 227.47 74.85 o -19 5 1 81.32 31.51 66.25 o -18 5 1 266.41 240.43 64.33 o -17 5 1 0.61 -12.79 49.11 o -16 5 1 2071.28 2323.91 91.38 o -15 5 1 219.92 178.35 50.63 o -14 5 1 2899.97 2772.59 92.50 o -13 5 1 252.83 170.73 67.35 o -12 5 1 668.71 638.86 57.47 o -11 5 1 663.79 868.89 61.40 o -10 5 1 1190.12 1455.55 62.29 o -9 5 1 18.67 32.66 28.84 o -8 5 1 8422.13 8097.64 113.64 o -7 5 1 9.94 10.51 19.97 o -6 5 1 3687.91 3516.44 54.50 o -5 5 1 423.21 566.33 26.84 o -4 5 1 126.33 81.97 21.82 o -3 5 1 711.81 1056.79 36.60 o -2 5 1 10543.45 11096.23 163.14 o -1 5 1 30.90 40.05 23.45 o 0 5 1 9421.21 8711.00 160.16 o 1 5 1 56.57 234.64 27.66 o 2 5 1 5746.00 6511.49 97.16 o 3 5 1 202.70 153.49 27.22 o 4 5 1 2802.35 3555.73 63.42 o 5 5 1 103.20 214.75 24.17 o 6 5 1 8446.85 7655.68 100.47 o 7 5 1 19.03 3.84 21.42 o 8 5 1 6416.72 7204.34 99.44 o 9 5 1 525.59 679.68 54.72 o 10 5 1 2.47 0.81 35.05 o 11 5 1 481.27 525.32 49.92 o 12 5 1 575.24 560.94 52.45 o 13 5 1 1.22 7.91 44.25 o 14 5 1 4968.75 5321.13 123.97 o 15 5 1 198.47 117.66 54.27 o 16 5 1 438.93 382.18 61.04 o 17 5 1 187.48 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