#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214066.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_2214066_Fobs loop_ _publ_author_name 'Zhong, H.' 'Zeng, X.-R.' 'Yang, X.-M.' 'Luo, Q.-Y.' 'Xu, Y.-P.' _publ_section_title ; (1,10-Phenanthroline)tris(phenoxyacetato)lanthanum(III) ; _journal_coeditor_code BQ2017 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1868 _journal_page_last m1869 _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 107.779 _cell_angle_gamma 90.000 _cell_length_a 20.1824 _cell_length_b 8.5307 _cell_length_c 20.8330 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bq2017Isup2.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 356.38 _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 4689.48 5536.93 107.76 o 4 0 0 6189.17 6546.32 77.43 o 6 0 0 10303.83 9850.21 124.53 o 8 0 0 14562.72 14838.43 171.46 o 10 0 0 11324.38 11817.25 174.02 o 12 0 0 315.91 286.08 34.30 o 14 0 0 11806.89 11915.27 171.08 o 16 0 0 2838.97 3102.83 148.51 o 18 0 0 166.90 81.33 60.37 o 20 0 0 886.86 989.25 121.13 o 22 0 0 2051.23 2027.30 174.02 o 1 1 0 2197.41 2304.54 29.95 o 2 1 0 15999.18 16400.38 124.73 o 3 1 0 30471.16 30471.76 225.67 o 4 1 0 49875.48 49816.71 362.38 o 5 1 0 11244.84 11939.53 101.66 o 6 1 0 20697.49 20850.32 154.21 o 7 1 0 4643.38 4654.75 51.09 o 8 1 0 970.68 935.19 26.63 o 9 1 0 1850.77 1856.79 38.59 o 10 1 0 21776.86 22527.15 196.50 o 11 1 0 2074.58 2144.58 42.32 o 12 1 0 5588.19 5552.95 70.52 o 13 1 0 290.12 190.05 36.95 o 14 1 0 45.58 37.43 23.07 o 15 1 0 513.14 512.92 39.14 o 16 1 0 1912.41 2124.87 60.63 o 17 1 0 151.81 126.26 39.42 o 18 1 0 3415.04 3336.47 104.24 o 19 1 0 23.54 -14.44 49.08 o 20 1 0 632.82 696.36 67.36 o 21 1 0 213.86 191.83 65.73 o 22 1 0 0.75 -0.51 76.18 o 23 1 0 157.36 145.58 91.16 o 0 2 0 12463.06 12110.71 255.02 o 1 2 0 54.41 80.78 9.09 o 2 2 0 33141.20 35860.03 587.41 o 3 2 0 209.35 224.36 15.86 o 4 2 0 7031.55 6632.14 65.96 o 5 2 0 5041.66 5207.10 56.35 o 6 2 0 17665.48 17142.80 144.18 o 7 2 0 3.30 2.05 11.67 o 8 2 0 11719.50 11830.20 104.17 o 9 2 0 6593.80 6765.71 72.74 o 10 2 0 673.46 561.52 25.14 o 11 2 0 2750.15 2773.25 48.10 o 12 2 0 2388.83 2402.58 66.30 o 13 2 0 1044.42 1005.36 41.15 o 14 2 0 4138.91 4187.60 79.67 o 15 2 0 598.82 420.29 53.83 o 16 2 0 2045.14 2095.94 71.76 o 17 2 0 1357.88 1465.51 85.38 o 18 2 0 89.24 54.24 49.17 o 19 2 0 802.83 737.10 69.55 o 20 2 0 456.48 416.49 66.83 o 21 2 0 19.09 14.67 63.57 o 22 2 0 456.27 555.76 77.97 o 23 2 0 171.28 154.33 77.68 o 1 3 0 21567.57 21003.36 210.39 o 2 3 0 543.56 523.49 19.49 o 3 3 0 10445.71 11708.28 179.37 o 4 3 0 76.91 97.91 16.05 o 5 3 0 6753.98 7030.45 85.83 o 6 3 0 105.33 68.83 13.84 o 7 3 0 13949.51 13881.67 127.64 o 8 3 0 1005.53 1070.37 32.30 o 9 3 0 6263.50 6274.01 82.51 o 10 3 0 1474.99 1433.18 36.95 o 11 3 0 171.74 150.71 25.29 o 12 3 0 1763.73 1795.79 60.92 o 13 3 0 1350.75 1277.52 52.36 o 14 3 0 73.50 64.73 31.14 o 15 3 0 4494.30 4568.40 102.54 o 16 3 0 199.59 174.41 38.75 o 17 3 0 1328.44 1492.94 83.74 o 18 3 0 164.44 80.89 41.74 o 19 3 0 282.77 180.94 60.00 o 20 3 0 121.92 131.69 63.54 o 21 3 0 852.85 828.85 81.59 o 22 3 0 0.21 34.39 73.90 o 0 4 0 305.76 335.63 30.58 o 1 4 0 13620.94 13821.37 184.44 o 2 4 0 256.46 253.13 22.81 o 3 4 0 12074.81 11443.86 219.14 o 4 4 0 996.28 1102.58 29.34 o 5 4 0 12696.00 13099.43 246.44 o 6 4 0 393.36 338.82 21.99 o 7 4 0 1475.80 1350.84 54.93 o 8 4 0 218.72 168.00 42.95 o 9 4 0 5810.73 5491.09 75.26 o 10 4 0 51.59 28.83 24.36 o 11 4 0 8497.58 8750.48 122.79 o 12 4 0 74.79 63.26 28.53 o 13 4 0 4212.90 4057.26 87.76 o 14 4 0 207.33 151.35 37.52 o 15 4 0 637.79 569.26 52.00 o 16 4 0 44.54 23.45 37.93 o 17 4 0 1423.14 1731.95 81.07 o 18 4 0 120.31 79.67 50.38 o 19 4 0 1269.01 1232.89 84.43 o 20 4 0 26.35 9.78 62.19 o 21 4 0 216.32 202.81 74.94 o 1 5 0 12626.14 11716.85 143.69 o 2 5 0 111.69 109.04 25.51 o 3 5 0 904.29 1064.18 41.52 o 4 5 0 24.00 16.45 21.06 o 5 5 0 4584.11 4721.69 66.49 o 6 5 0 246.76 256.86 24.54 o 7 5 0 7865.61 7886.27 145.38 o 8 5 0 88.61 141.38 34.41 o 9 5 0 4023.37 3968.00 98.18 o 10 5 0 1773.79 1858.42 97.41 o 11 5 0 149.48 89.61 45.09 o 12 5 0 638.83 558.71 62.18 o 13 5 0 1766.97 1856.74 75.89 o 14 5 0 172.61 81.94 46.59 o 15 5 0 3725.85 3701.52 108.35 o 16 5 0 21.77 -4.84 52.43 o 17 5 0 440.76 467.06 67.57 o 18 5 0 220.94 199.06 65.25 o 19 5 0 183.19 133.88 66.56 o 20 5 0 12.30 43.35 74.30 o 0 6 0 6987.07 7215.32 175.26 o 1 6 0 2979.75 3117.00 117.17 o 2 6 0 1098.13 997.42 44.85 o 3 6 0 5383.50 4971.67 89.86 o 4 6 0 811.46 692.23 38.03 o 5 6 0 5284.41 5474.09 85.51 o 6 6 0 749.03 902.61 67.13 o 7 6 0 5.25 4.61 34.36 o 8 6 0 742.53 759.59 51.70 o 9 6 0 2102.27 1906.06 82.42 o 10 6 0 522.00 564.33 59.98 o 11 6 0 1435.06 1570.35 105.77 o 12 6 0 40.45 25.83 56.90 o 13 6 0 1080.55 1104.12 85.35 o 14 6 0 1330.95 1215.77 74.94 o 15 6 0 238.91 110.49 60.67 o 16 6 0 138.04 131.98 61.10 o 17 6 0 768.65 768.46 80.28 o 18 6 0 9.74 12.35 70.59 o 19 6 0 634.30 584.66 87.27 o 1 7 0 1184.96 1043.00 84.72 o 2 7 0 2372.57 2202.93 111.97 o 3 7 0 409.11 497.40 47.25 o 4 7 0 4963.86 5178.17 133.78 o 5 7 0 193.64 214.19 55.88 o 6 7 0 947.98 1007.45 82.30 o 7 7 0 1681.98 1716.14 125.03 o 8 7 0 408.21 347.92 88.93 o 9 7 0 311.73 322.19 62.86 o 10 7 0 2535.12 2925.24 265.24 o 11 7 0 144.90 66.77 64.01 o 12 7 0 1661.11 1641.48 143.18 o 13 7 0 464.35 403.03 117.66 o 14 7 0 30.18 22.46 77.76 o 15 7 0 528.70 545.82 102.73 o 16 7 0 34.51 19.78 91.96 o 17 7 0 7.70 25.50 99.27 o 3 8 0 385.93 366.62 117.17 o 4 8 0 138.67 38.02 100.45 o 5 8 0 0.37 10.90 99.58 o 6 8 0 3428.19 3619.98 206.47 o 13 8 0 127.28 120.27 151.23 o 14 8 0 1581.36 1528.65 200.77 o 15 8 0 34.66 -14.86 159.16 o 1 9 0 212.52 252.79 120.02 o 2 9 0 2784.13 2824.70 217.00 o 3 9 0 111.19 58.09 121.26 o 4 9 0 2998.71 3216.58 222.70 o 12 9 0 1208.85 827.99 195.69 o 0 10 0 1445.65 1253.07 190.86 o 1 10 0 200.39 249.08 151.97 o 2 10 0 653.35 500.51 161.63 o 3 10 0 541.79 429.04 157.18 o -23 0 1 1117.36 1296.29 152.10 o -21 0 1 1296.13 1338.53 145.04 o -19 0 1 0.45 7.22 64.88 o -17 0 1 1539.59 1840.62 152.59 o -15 0 1 9303.39 9042.71 147.01 o -13 0 1 5316.76 5940.48 107.36 o -11 0 1 7388.28 8991.16 164.20 o -9 0 1 11859.71 10675.17 135.89 o -7 0 1 45194.00 44666.83 437.70 o -5 0 1 28527.78 28842.75 284.34 o -3 0 1 1479.38 1566.54 45.08 o 3 0 1 52223.54 51600.18 563.25 o 5 0 1 47.72 41.81 17.14 o 7 0 1 45239.79 44465.78 473.53 o 9 0 1 8846.58 9595.21 127.12 o 11 0 1 105.71 78.77 39.63 o 13 0 1 6019.34 5812.07 106.68 o 15 0 1 4749.54 4944.83 219.66 o 17 0 1 440.05 454.47 69.22 o 19 0 1 346.43 405.96 77.33 o 21 0 1 1523.10 1479.35 152.72 o 23 0 1 652.32 828.48 153.71 o -23 1 1 129.92 109.60 87.57 o -22 1 1 350.54 420.59 85.72 o -21 1 1 363.58 419.10 66.80 o -20 1 1 112.30 85.12 55.52 o -19 1 1 2373.48 2581.05 122.82 o -18 1 1 39.36 32.14 46.57 o -17 1 1 2199.53 2171.71 70.33 o -16 1 1 416.29 466.55 39.35 o -15 1 1 115.44 102.50 26.25 o -14 1 1 1394.61 1429.08 45.59 o -13 1 1 4167.03 3993.27 61.77 o -12 1 1 76.42 44.37 16.08 o -11 1 1 15231.08 15840.57 156.71 o -10 1 1 2049.71 2071.44 39.42 o -9 1 1 6034.63 5480.40 93.01 o -8 1 1 1742.58 1753.52 31.96 o -7 1 1 583.52 528.44 27.49 o -6 1 1 335.65 323.54 18.38 o -5 1 1 11820.27 11907.36 101.02 o -4 1 1 6915.19 6670.75 68.49 o -3 1 1 14803.89 15406.93 160.19 o -2 1 1 6842.97 6808.36 53.51 o -1 1 1 3798.24 2272.41 54.62 o 0 1 1 10380.18 10093.65 139.99 o 1 1 1 12485.40 12661.69 151.36 o 2 1 1 22176.34 22227.63 200.29 o 3 1 1 34446.31 35861.60 261.17 o 4 1 1 11162.85 11126.00 94.16 o 5 1 1 24581.67 24719.55 177.30 o 6 1 1 7612.92 7775.42 69.91 o 7 1 1 2103.59 2173.95 33.65 o 8 1 1 7785.65 8058.85 77.04 o 9 1 1 15826.71 15884.31 132.00 o 10 1 1 81.19 48.60 13.65 o 11 1 1 6991.13 7000.33 116.03 o 12 1 1 97.34 40.78 16.20 o 13 1 1 1051.47 1098.49 41.26 o 14 1 1 383.65 465.66 36.29 o 15 1 1 872.40 875.78 42.62 o 16 1 1 124.41 84.87 36.51 o 17 1 1 3037.62 3119.83 101.39 o 18 1 1 0.18 -2.54 48.82 o 19 1 1 1603.20 1633.96 82.89 o 20 1 1 111.60 89.05 58.26 o 21 1 1 73.80 29.07 64.21 o 22 1 1 197.66 151.12 83.63 o 23 1 1 596.64 632.07 101.21 o -23 2 1 351.18 243.46 89.61 o -22 2 1 6.57 10.82 64.62 o -21 2 1 387.81 390.46 71.55 o -20 2 1 482.38 378.24 62.98 o -19 2 1 0.65 10.18 53.70 o -18 2 1 1592.10 1564.74 69.16 o -17 2 1 927.13 1078.42 59.21 o -16 2 1 1209.43 1123.03 55.99 o -15 2 1 3689.65 3376.00 78.74 o -14 2 1 172.40 128.73 25.52 o -13 2 1 1609.38 1878.78 53.26 o -12 2 1 2548.68 2728.40 50.31 o -11 2 1 3.87 26.63 17.14 o -10 2 1 1047.01 1013.33 30.60 o -9 2 1 28.67 62.09 15.94 o -8 2 1 55.89 44.78 14.51 o -7 2 1 19664.35 19360.47 199.49 o -6 2 1 14935.77 14918.23 127.56 o -5 2 1 39.23 24.38 10.15 o -4 2 1 26896.95 25720.78 307.00 o -3 2 1 8815.48 8918.76 190.29 o -2 2 1 631.67 632.16 17.22 o -1 2 1 36334.36 36411.96 388.31 o 0 2 1 472.50 496.91 60.26 o 1 2 1 13569.44 13435.19 352.77 o 2 2 1 23170.99 24042.03 220.99 o 3 2 1 972.17 947.56 30.91 o 4 2 1 3893.15 3829.18 85.88 o 5 2 1 7260.37 7433.36 73.24 o 6 2 1 91.42 105.48 15.30 o 7 2 1 22150.61 21188.28 177.36 o 8 2 1 13147.67 13227.42 134.29 o 9 2 1 1320.59 1434.10 33.22 o 10 2 1 4727.90 4543.08 79.88 o 11 2 1 156.16 142.44 20.44 o 12 2 1 3185.40 3285.36 63.13 o 13 2 1 4629.40 4728.70 81.27 o 14 2 1 0.55 -0.89 24.72 o 15 2 1 3876.97 4014.03 99.25 o 16 2 1 1980.98 1962.89 68.65 o 17 2 1 107.75 87.04 50.24 o 18 2 1 1189.05 1318.93 78.01 o 19 2 1 365.72 375.40 63.12 o 20 2 1 96.42 55.17 60.32 o 21 2 1 548.89 535.64 73.15 o 22 2 1 108.12 91.69 71.64 o -23 3 1 30.91 44.66 71.25 o -22 3 1 902.49 891.55 86.35 o -21 3 1 104.92 41.44 64.90 o -20 3 1 343.10 339.66 68.78 o -19 3 1 176.09 160.27 51.13 o -18 3 1 549.06 750.26 59.05 o -17 3 1 186.23 143.05 38.01 o -16 3 1 3344.26 3149.72 105.20 o -15 3 1 0.86 6.37 28.74 o -14 3 1 1765.95 1927.30 62.93 o -13 3 1 985.95 929.80 78.80 o -12 3 1 17.34 2.23 22.13 o -11 3 1 1096.85 1180.79 38.74 o -10 3 1 1651.35 1624.81 47.44 o -9 3 1 105.62 74.42 16.51 o -8 3 1 34840.67 35239.35 279.16 o -7 3 1 5221.08 4947.40 62.15 o -6 3 1 24133.28 23511.45 192.76 o -5 3 1 3143.59 2823.89 53.04 o -4 3 1 1315.89 1354.51 31.76 o -3 3 1 3553.75 3568.48 40.08 o -2 3 1 32449.89 32750.41 250.54 o -1 3 1 3610.19 3624.77 59.57 o 0 3 1 3690.92 3434.12 116.12 o 1 3 1 567.75 644.50 27.72 o 2 3 1 9430.85 9976.58 176.79 o 3 3 1 1108.49 1055.75 39.13 o 4 3 1 2249.06 2133.40 39.23 o 5 3 1 795.60 947.15 37.92 o 6 3 1 22181.63 21712.17 196.24 o 7 3 1 2829.82 2940.26 61.12 o 8 3 1 10441.51 10252.25 97.69 o 9 3 1 3057.02 2827.92 48.17 o 10 3 1 19.94 2.25 17.74 o 11 3 1 2611.29 2722.97 57.71 o 12 3 1 1608.48 1501.03 46.65 o 13 3 1 1.65 2.11 24.15 o 14 3 1 6760.57 7331.25 157.80 o 15 3 1 118.97 83.17 32.66 o 16 3 1 1597.05 1386.44 63.44 o 17 3 1 362.96 297.64 48.60 o 18 3 1 11.59 18.81 53.27 o 19 3 1 237.23 192.05 60.21 o 20 3 1 815.90 889.80 80.38 o 21 3 1 12.83 -37.88 65.12 o 22 3 1 650.14 701.21 86.77 o -22 4 1 63.02 51.07 77.75 o -21 4 1 22.20 -2.07 67.28 o -20 4 1 898.78 929.22 72.93 o -19 4 1 23.49 49.59 49.03 o -18 4 1 1807.26 2002.79 81.55 o -17 4 1 236.76 125.89 44.12 o -16 4 1 740.78 734.49 55.53 o -15 4 1 29.95 24.44 36.45 o -14 4 1 2094.02 2136.59 71.03 o -13 4 1 0.51 14.37 31.00 o -12 4 1 12162.65 12455.43 175.01 o -11 4 1 744.93 807.90 51.06 o -10 4 1 8875.06 8511.74 113.77 o -9 4 1 714.60 704.26 31.99 o -8 4 1 1131.23 1032.69 38.97 o -7 4 1 283.10 247.63 29.32 o -6 4 1 7453.61 8129.13 124.10 o -5 4 1 5.55 7.27 13.05 o -4 4 1 12691.58 11705.15 106.64 o -3 4 1 95.05 119.05 18.29 o -2 4 1 7651.36 8015.81 89.33 o -1 4 1 1050.62 959.22 43.66 o 0 4 1 778.55 820.25 42.32 o 1 4 1 1307.56 1327.84 39.30 o 2 4 1 11378.05 11721.89 137.61 o 3 4 1 881.47 959.17 32.36 o 4 4 1 19719.70 18959.29 159.64 o 5 4 1 151.92 161.31 18.88 o 6 4 1 2040.88 2272.87 48.55 o 7 4 1 54.61 60.52 19.10 o 8 4 1 3881.78 3792.17 76.64 o 9 4 1 1001.11 837.54 37.33 o 10 4 1 5161.61 4933.37 83.59 o 11 4 1 587.68 565.77 45.42 o 12 4 1 4900.61 4746.94 103.42 o 13 4 1 2.59 10.28 38.27 o 14 4 1 23.30 21.81 40.61 o 15 4 1 65.79 54.42 45.60 o 16 4 1 2296.02 2594.77 94.39 o 17 4 1 268.34 147.19 54.12 o 18 4 1 1708.33 1774.08 122.19 o 19 4 1 39.60 52.99 62.01 o 20 4 1 389.35 370.26 74.21 o 21 4 1 15.05 17.68 73.80 o -21 5 1 3.90 8.77 75.68 o -20 5 1 158.08 228.99 75.35 o -19 5 1 69.54 31.72 66.69 o -18 5 1 243.85 242.03 64.76 o -17 5 1 2.20 -12.88 49.43 o -16 5 1 2331.27 2339.38 91.99 o -15 5 1 193.10 179.54 50.97 o -14 5 1 2668.48 2791.05 93.12 o -13 5 1 188.08 171.87 67.80 o -12 5 1 705.48 643.12 57.86 o -11 5 1 845.00 874.67 61.81 o -10 5 1 1487.55 1465.25 62.70 o -9 5 1 79.44 32.88 29.03 o -8 5 1 7936.06 8151.57 114.40 o -7 5 1 0.56 10.58 20.11 o -6 5 1 3904.77 3539.86 54.86 o -5 5 1 552.08 570.10 27.02 o -4 5 1 105.08 82.52 21.97 o -3 5 1 979.85 1063.83 36.84 o -2 5 1 10935.13 11170.13 164.23 o -1 5 1 29.84 40.32 23.61 o 0 5 1 9133.50 8769.02 161.23 o 1 5 1 197.31 236.21 27.85 o 2 5 1 6351.18 6554.86 97.81 o 3 5 1 151.20 154.52 27.40 o 4 5 1 3451.37 3579.41 63.84 o 5 5 1 248.62 216.18 24.33 o 6 5 1 7740.65 7706.67 101.14 o 7 5 1 0.17 3.86 21.56 o 8 5 1 7026.58 7252.33 100.10 o 9 5 1 595.88 684.20 55.08 o 10 5 1 3.39 0.82 35.28 o 11 5 1 548.31 528.82 50.25 o 12 5 1 654.78 564.68 52.80 o 13 5 1 4.66 7.96 44.55 o 14 5 1 5061.95 5356.57 124.80 o 15 5 1 116.60 118.44 54.63 o 16 5 1 461.48 384.73 61.45 o 17 5 1 260.04 204.93 61.62 o 18 5 1 30.43 3.92 60.47 o 19 5 1 71.56 38.08 66.50 o 20 5 1 680.20 909.92 112.82 o -19 6 1 8.71 11.71 72.29 o -18 6 1 871.41 914.63 86.08 o -17 6 1 179.56 172.47 68.61 o -16 6 1 366.98 366.63 67.95 o -15 6 1 335.32 331.25 64.72 o -14 6 1 794.22 892.89 80.95 o -13 6 1 54.78 56.19 60.01 o -12 6 1 917.19 1033.97 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