#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214266.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_2214266_Fobs loop_ _publ_author_name 'Liu, T.' 'Wang, Z.-W.' 'Wang, Y.-X.' 'Xie, Z.-P.' _publ_section_title ; Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-pyridyloxyacetato)lanthanum(III)] ; _journal_coeditor_code HK2279 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2020 _journal_page_last m2021 _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 107.332 _cell_angle_gamma 90.000 _cell_length_a 20.3118 _cell_length_b 8.7214 _cell_length_c 20.9152 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hk2279Isup2.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 358.33 _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 4470.33 5550.11 108.01 o 4 0 0 6502.06 6561.90 77.62 o 6 0 0 10645.93 9873.66 124.82 o 8 0 0 14796.95 14873.75 171.86 o 10 0 0 11095.35 11845.38 174.44 o 12 0 0 283.14 286.76 34.38 o 14 0 0 12209.08 11943.64 171.48 o 16 0 0 2681.23 3110.22 148.86 o 18 0 0 162.84 81.52 60.52 o 20 0 0 869.33 991.61 121.42 o 22 0 0 2009.30 2032.13 174.43 o 24 0 0 213.38 88.77 124.77 o 1 1 0 2167.97 2310.03 30.03 o 2 1 0 16098.16 16439.42 125.03 o 3 1 0 31512.18 30544.29 226.21 o 4 1 0 51503.74 49935.30 363.24 o 5 1 0 11432.37 11967.95 101.91 o 6 1 0 21198.09 20899.96 154.57 o 7 1 0 4419.15 4665.84 51.21 o 8 1 0 891.00 937.42 26.70 o 9 1 0 1767.13 1861.21 38.68 o 10 1 0 22035.05 22580.78 196.97 o 11 1 0 2061.10 2149.68 42.42 o 12 1 0 5797.02 5566.17 70.69 o 13 1 0 310.06 190.51 37.04 o 14 1 0 47.62 37.52 23.12 o 15 1 0 504.14 514.14 39.23 o 16 1 0 1875.55 2129.93 60.77 o 17 1 0 140.71 126.56 39.51 o 18 1 0 3408.39 3344.41 104.49 o 19 1 0 26.53 -14.47 49.20 o 20 1 0 652.11 698.01 67.52 o 21 1 0 218.87 192.29 65.89 o 22 1 0 0.91 -0.51 76.36 o 23 1 0 153.74 145.93 91.38 o 24 1 0 464.86 603.22 107.39 o 0 2 0 11980.41 12139.54 255.63 o 1 2 0 59.04 80.97 9.11 o 2 2 0 34344.49 35945.39 588.81 o 3 2 0 248.35 224.89 15.90 o 4 2 0 6648.90 6647.93 66.12 o 5 2 0 5064.71 5219.49 56.49 o 6 2 0 17713.92 17183.61 144.52 o 7 2 0 3.47 2.06 11.70 o 8 2 0 11915.46 11858.36 104.42 o 9 2 0 6689.62 6781.81 72.91 o 10 2 0 627.20 562.86 25.20 o 11 2 0 2623.00 2779.85 48.21 o 12 2 0 2231.22 2408.30 66.46 o 13 2 0 1114.50 1007.76 41.25 o 14 2 0 4282.52 4197.57 79.86 o 15 2 0 580.52 421.29 53.96 o 16 2 0 2001.73 2100.93 71.93 o 17 2 0 1369.76 1469.00 85.59 o 18 2 0 90.96 54.37 49.29 o 19 2 0 833.06 738.85 69.72 o 20 2 0 448.27 417.49 66.99 o 21 2 0 20.50 14.71 63.72 o 22 2 0 454.69 557.09 78.15 o 23 2 0 177.19 154.70 77.87 o 24 2 0 26.17 -0.77 94.78 o 1 3 0 21470.29 21053.36 210.89 o 2 3 0 516.63 524.73 19.54 o 3 3 0 10462.83 11736.15 179.79 o 4 3 0 74.65 98.14 16.09 o 5 3 0 6982.25 7047.19 86.03 o 6 3 0 129.38 68.99 13.87 o 7 3 0 13727.38 13914.71 127.95 o 8 3 0 952.65 1072.92 32.38 o 9 3 0 6130.46 6288.94 82.71 o 10 3 0 1521.50 1436.59 37.03 o 11 3 0 189.80 151.07 25.35 o 12 3 0 1847.56 1800.06 61.06 o 13 3 0 1394.89 1280.56 52.49 o 14 3 0 61.92 64.88 31.22 o 15 3 0 4463.30 4579.27 102.79 o 16 3 0 206.64 174.82 38.84 o 17 3 0 1304.18 1496.49 83.94 o 18 3 0 167.23 81.08 41.84 o 19 3 0 272.62 181.37 60.14 o 20 3 0 114.91 132.00 63.69 o 21 3 0 861.62 830.83 81.78 o 22 3 0 0.06 34.47 74.08 o 23 3 0 370.95 334.77 81.53 o 0 4 0 312.31 336.43 30.65 o 1 4 0 14287.70 13854.27 184.88 o 2 4 0 286.97 253.73 22.86 o 3 4 0 12412.81 11471.10 219.66 o 4 4 0 1073.89 1105.20 29.41 o 5 4 0 12870.13 13130.61 247.03 o 6 4 0 432.81 339.63 22.04 o 7 4 0 1456.41 1354.06 55.06 o 8 4 0 228.35 168.40 43.05 o 9 4 0 5954.90 5504.16 75.44 o 10 4 0 48.05 28.90 24.42 o 11 4 0 8428.40 8771.31 123.08 o 12 4 0 57.83 63.41 28.60 o 13 4 0 4270.09 4066.92 87.96 o 14 4 0 190.18 151.71 37.61 o 15 4 0 655.23 570.61 52.12 o 16 4 0 35.91 23.51 38.02 o 17 4 0 1433.73 1736.07 81.26 o 18 4 0 117.97 79.86 50.50 o 19 4 0 1273.65 1235.82 84.63 o 20 4 0 33.43 9.80 62.34 o 21 4 0 224.26 203.30 75.11 o 22 4 0 40.02 -7.32 75.63 o 23 4 0 70.65 54.96 80.99 o 1 5 0 12632.31 11744.74 144.03 o 2 5 0 118.20 109.30 25.57 o 3 5 0 919.47 1066.72 41.62 o 4 5 0 24.76 16.49 21.11 o 5 5 0 4741.38 4732.93 66.65 o 6 5 0 232.22 257.47 24.60 o 7 5 0 7703.10 7905.04 145.73 o 8 5 0 98.48 141.71 34.49 o 9 5 0 3940.17 3977.45 98.42 o 10 5 0 1792.54 1862.85 97.65 o 11 5 0 136.64 89.83 45.20 o 12 5 0 652.37 560.04 62.33 o 13 5 0 1704.50 1861.16 76.07 o 14 5 0 162.68 82.14 46.70 o 15 5 0 3679.17 3710.33 108.60 o 16 5 0 19.93 -4.85 52.55 o 17 5 0 452.86 468.17 67.73 o 18 5 0 206.90 199.53 65.40 o 19 5 0 167.86 134.20 66.71 o 20 5 0 10.35 43.45 74.47 o 21 5 0 589.26 660.51 91.27 o 22 5 0 3.04 10.26 81.04 o 0 6 0 7002.58 7232.50 175.68 o 1 6 0 3019.31 3124.42 117.45 o 2 6 0 1127.78 999.80 44.96 o 3 6 0 5409.26 4983.51 90.07 o 4 6 0 803.87 693.88 38.12 o 5 6 0 5328.87 5487.12 85.72 o 6 6 0 757.88 904.76 67.29 o 7 6 0 5.81 4.62 34.44 o 8 6 0 740.42 761.39 51.82 o 9 6 0 2143.37 1910.60 82.61 o 10 6 0 500.07 565.67 60.12 o 11 6 0 1380.65 1574.09 106.03 o 12 6 0 38.76 25.89 57.04 o 13 6 0 1091.70 1106.75 85.55 o 14 6 0 1307.36 1218.66 75.12 o 15 6 0 235.72 110.76 60.81 o 16 6 0 134.25 132.29 61.24 o 17 6 0 722.74 770.29 80.47 o 18 6 0 7.28 12.38 70.76 o 19 6 0 596.09 586.05 87.48 o 20 6 0 205.42 219.20 83.30 o 1 7 0 1188.13 1045.49 84.92 o 2 7 0 2368.65 2208.17 112.23 o 3 7 0 412.03 498.58 47.36 o 4 7 0 5037.91 5190.49 134.10 o 5 7 0 195.08 214.70 56.01 o 6 7 0 991.42 1009.85 82.50 o 7 7 0 1633.63 1720.22 125.33 o 8 7 0 411.45 348.74 89.14 o 9 7 0 311.82 322.96 63.01 o 10 7 0 2601.93 2932.20 265.87 o 11 7 0 135.06 66.93 64.16 o 12 7 0 1659.33 1645.39 143.52 o 13 7 0 462.39 403.99 117.94 o 14 7 0 22.22 22.51 77.94 o 15 7 0 507.45 547.12 102.97 o 16 7 0 46.16 19.82 92.17 o 17 7 0 6.08 25.56 99.51 o 18 7 0 966.66 1101.05 133.12 o 19 7 0 70.93 70.55 114.45 o 3 8 0 399.91 367.49 117.45 o 4 8 0 141.69 38.11 100.69 o 5 8 0 0.44 10.93 99.82 o 6 8 0 3452.29 3628.60 206.96 o 13 8 0 118.01 120.55 151.59 o 14 8 0 1613.30 1532.29 201.25 o 15 8 0 37.11 -14.90 159.54 o 16 8 0 537.97 663.84 200.01 o 17 8 0 2.55 -14.90 162.14 o 1 9 0 213.01 253.40 120.30 o 2 9 0 2772.78 2831.42 217.51 o 3 9 0 106.18 58.23 121.55 o 4 9 0 3006.78 3224.24 223.23 o 12 9 0 1216.45 829.96 196.16 o 13 9 0 10.29 15.02 169.47 o 14 9 0 13.93 -45.69 159.54 o 0 10 0 1424.85 1256.05 191.32 o 1 10 0 190.93 249.67 152.33 o 2 10 0 646.03 501.70 162.02 o 3 10 0 527.11 430.06 157.55 o 1 11 0 392.60 361.66 121.16 o 2 11 0 170.49 88.27 152.71 o -25 0 1 95.70 95.97 143.64 o -23 0 1 1126.61 1299.38 152.46 o -21 0 1 1271.03 1341.71 145.38 o -19 0 1 0.55 7.23 65.03 o -17 0 1 1589.43 1845.00 152.96 o -15 0 1 9438.73 9064.23 147.36 o -13 0 1 5076.62 5954.62 107.62 o -11 0 1 7244.58 9012.56 164.59 o -9 0 1 11328.25 10700.58 136.21 o -7 0 1 46721.08 44773.16 438.74 o -5 0 1 27934.97 28911.41 285.02 o -3 0 1 1586.26 1570.27 45.19 o 3 0 1 52960.89 51723.01 564.59 o 5 0 1 66.66 41.91 17.18 o 7 0 1 46511.52 44571.63 474.66 o 9 0 1 8881.97 9618.05 127.42 o 11 0 1 99.30 78.96 39.73 o 13 0 1 5987.37 5825.91 106.94 o 15 0 1 4911.18 4956.60 220.18 o 17 0 1 454.26 455.56 69.39 o 19 0 1 384.25 406.93 77.51 o 21 0 1 1538.73 1482.88 153.08 o 23 0 1 631.47 830.46 154.07 o -24 1 1 71.79 103.12 95.31 o -23 1 1 126.38 109.86 87.78 o -22 1 1 340.59 421.60 85.92 o -21 1 1 361.48 420.10 66.96 o -20 1 1 111.18 85.33 55.66 o -19 1 1 2368.21 2587.20 123.11 o -18 1 1 37.95 32.22 46.68 o -17 1 1 2233.05 2176.88 70.50 o -16 1 1 413.88 467.67 39.45 o -15 1 1 118.90 102.74 26.32 o -14 1 1 1323.68 1432.49 45.70 o -13 1 1 3920.21 4002.78 61.92 o -12 1 1 70.26 44.47 16.12 o -11 1 1 16160.43 15878.28 157.08 o -10 1 1 2170.70 2076.37 39.51 o -9 1 1 6102.77 5493.44 93.23 o -8 1 1 1732.39 1757.70 32.04 o -7 1 1 551.64 529.70 27.56 o -6 1 1 286.41 324.31 18.43 o -5 1 1 11442.14 11935.71 101.26 o -4 1 1 7185.24 6686.63 68.65 o -3 1 1 15534.33 15443.60 160.58 o -2 1 1 6883.41 6824.57 53.63 o 0 1 1 10287.48 10117.68 140.32 o 1 1 1 12055.65 12691.83 151.72 o 2 1 1 22904.07 22280.55 200.76 o 3 1 1 34130.09 35946.97 261.79 o 4 1 1 11631.65 11152.48 94.38 o 5 1 1 23613.08 24778.40 177.73 o 6 1 1 8006.83 7793.93 70.08 o 7 1 1 2225.23 2179.12 33.73 o 8 1 1 7789.45 8078.03 77.22 o 9 1 1 14925.88 15922.12 132.32 o 10 1 1 82.28 48.72 13.68 o 11 1 1 7279.88 7017.00 116.30 o 12 1 1 109.14 40.87 16.24 o 13 1 1 978.38 1101.10 41.36 o 14 1 1 387.03 466.77 36.37 o 15 1 1 835.69 877.87 42.73 o 16 1 1 138.34 85.07 36.59 o 17 1 1 3046.17 3127.25 101.63 o 18 1 1 0.13 -2.54 48.94 o 19 1 1 1586.53 1637.85 83.08 o 20 1 1 119.60 89.26 58.40 o 21 1 1 72.90 29.14 64.37 o 22 1 1 206.49 151.48 83.83 o 23 1 1 595.67 633.58 101.45 o 24 1 1 14.98 -3.73 95.50 o -24 2 1 116.26 81.28 92.07 o -23 2 1 349.27 244.04 89.82 o -22 2 1 8.45 10.84 64.77 o -21 2 1 385.23 391.39 71.73 o -20 2 1 452.11 379.14 63.13 o -19 2 1 0.30 10.21 53.82 o -18 2 1 1605.26 1568.47 69.33 o -17 2 1 939.39 1080.99 59.35 o -16 2 1 1261.49 1125.71 56.12 o -15 2 1 3779.77 3384.03 78.93 o -14 2 1 180.97 129.03 25.58 o -13 2 1 1542.19 1883.25 53.39 o -12 2 1 2585.64 2734.90 50.42 o -11 2 1 3.83 26.69 17.18 o -10 2 1 1085.61 1015.74 30.68 o -9 2 1 33.62 62.24 15.98 o -8 2 1 57.00 44.89 14.55 o -7 2 1 20709.21 19406.56 199.96 o -6 2 1 15408.75 14953.74 127.86 o -5 2 1 51.23 24.43 10.17 o -4 2 1 27007.63 25782.01 307.73 o -3 2 1 9218.73 8940.00 190.74 o -2 2 1 636.69 633.66 17.26 o -1 2 1 37378.62 36498.64 389.23 o 0 2 1 419.52 498.09 60.40 o 1 2 1 14443.29 13467.18 353.61 o 2 2 1 23748.65 24099.26 221.52 o 3 2 1 1121.42 949.82 30.99 o 4 2 1 3781.02 3838.30 86.09 o 5 2 1 6891.43 7451.05 73.41 o 6 2 1 97.15 105.74 15.34 o 7 2 1 22588.09 21238.71 177.78 o 8 2 1 13408.40 13258.91 134.61 o 9 2 1 1275.58 1437.51 33.30 o 10 2 1 4722.07 4553.89 80.07 o 11 2 1 176.51 142.78 20.49 o 12 2 1 3099.30 3293.18 63.28 o 13 2 1 4539.31 4739.95 81.46 o 14 2 1 0.83 -0.89 24.78 o 15 2 1 3882.02 4023.59 99.49 o 16 2 1 1945.33 1967.56 68.81 o 17 2 1 112.63 87.24 50.36 o 18 2 1 1166.76 1322.07 78.20 o 19 2 1 383.61 376.29 63.27 o 20 2 1 100.94 55.30 60.47 o 21 2 1 540.61 536.92 73.32 o 22 2 1 99.85 91.91 71.81 o 23 2 1 112.81 108.81 78.39 o 24 2 1 212.16 345.86 111.75 o -24 3 1 240.22 146.45 89.37 o -23 3 1 29.10 44.76 71.42 o -22 3 1 906.95 893.67 86.55 o -21 3 1 105.60 41.54 65.06 o -20 3 1 343.94 340.47 68.94 o -19 3 1 170.53 160.65 51.25 o -18 3 1 543.35 752.05 59.19 o -17 3 1 162.53 143.39 38.10 o -16 3 1 3404.19 3157.22 105.45 o -15 3 1 0.96 6.38 28.81 o -14 3 1 1710.60 1931.89 63.08 o -13 3 1 890.56 932.02 78.99 o -12 3 1 16.60 2.24 22.18 o -11 3 1 1205.42 1183.60 38.83 o -10 3 1 1747.80 1628.68 47.56 o -9 3 1 96.09 74.60 16.55 o -8 3 1 34630.89 35323.24 279.83 o -7 3 1 5436.97 4959.18 62.29 o -6 3 1 23754.08 23567.42 193.22 o -5 3 1 3083.75 2830.61 53.17 o -4 3 1 1361.42 1357.73 31.83 o -3 3 1 3545.49 3576.98 40.17 o -2 3 1 33249.01 32828.37 251.13 o -1 3 1 3607.02 3633.40 59.71 o 0 3 1 3610.94 3442.30 116.39 o 1 3 1 575.67 646.03 27.78 o 2 3 1 9725.31 10000.33 177.21 o 3 3 1 1201.78 1058.26 39.22 o 4 3 1 2409.03 2138.48 39.32 o 5 3 1 835.23 949.40 38.01 o 6 3 1 23079.52 21763.85 196.71 o 7 3 1 2862.33 2947.26 61.27 o 8 3 1 10658.55 10276.66 97.92 o 9 3 1 2868.64 2834.65 48.29 o 10 3 1 26.16 2.25 17.78 o 11 3 1 2690.80 2729.45 57.85 o 12 3 1 1715.24 1504.60 46.76 o 13 3 1 1.16 2.12 24.20 o 14 3 1 6720.52 7348.71 158.18 o 15 3 1 103.37 83.37 32.74 o 16 3 1 1642.52 1389.74 63.59 o 17 3 1 378.82 298.34 48.71 o 18 3 1 10.93 18.85 53.40 o 19 3 1 249.27 192.51 60.35 o 20 3 1 805.07 891.92 80.57 o 21 3 1 14.48 -37.97 65.27 o 22 3 1 638.65 702.88 86.98 o 23 3 1 142.04 77.39 77.52 o -23 4 1 11.35 2.91 84.82 o -22 4 1 60.93 51.19 77.94 o -21 4 1 20.81 -2.07 67.44 o -20 4 1 894.58 931.43 73.10 o -19 4 1 31.29 49.71 49.15 o -18 4 1 1807.31 2007.55 81.74 o -17 4 1 239.76 126.19 44.22 o -16 4 1 751.85 736.24 55.66 o -15 4 1 29.35 24.50 36.53 o -14 4 1 2071.06 2141.68 71.20 o -13 4 1 1.28 14.40 31.07 o -12 4 1 11993.87 12485.08 175.43 o -11 4 1 746.20 809.83 51.18 o -10 4 1 8955.67 8532.00 114.04 o -9 4 1 696.99 705.94 32.07 o -8 4 1 1157.07 1035.15 39.06 o -7 4 1 322.21 248.22 29.39 o -6 4 1 7583.97 8148.48 124.40 o -5 4 1 0.58 7.29 13.08 o -4 4 1 12285.80 11733.01 106.90 o -3 4 1 85.22 119.33 18.33 o -2 4 1 7839.57 8034.89 89.54 o -1 4 1 1019.46 961.50 43.76 o 0 4 1 688.90 822.21 42.42 o 1 4 1 1253.91 1331.00 39.39 o 2 4 1 11584.32 11749.80 137.94 o 3 4 1 941.88 961.45 32.43 o 4 4 1 19787.09 19004.42 160.02 o 5 4 1 178.49 161.69 18.92 o 6 4 1 2128.56 2278.28 48.67 o 7 4 1 44.20 60.66 19.15 o 8 4 1 3912.71 3801.20 76.82 o 9 4 1 1025.15 839.53 37.41 o 10 4 1 5222.81 4945.11 83.79 o 11 4 1 603.33 567.12 45.53 o 12 4 1 4935.33 4758.24 103.67 o 13 4 1 6.79 10.31 38.36 o 14 4 1 17.07 21.86 40.70 o 15 4 1 61.44 54.55 45.71 o 16 4 1 2286.44 2600.95 94.62 o 17 4 1 253.56 147.54 54.25 o 18 4 1 1714.63 1778.31 122.48 o 19 4 1 34.70 53.11 62.16 o 20 4 1 378.30 371.14 74.39 o 21 4 1 11.76 17.72 73.98 o 22 4 1 81.42 27.00 77.46 o -22 5 1 611.03 715.02 105.03 o -21 5 1 4.52 8.79 75.86 o -20 5 1 165.58 229.53 75.53 o -19 5 1 64.45 31.79 66.85 o -18 5 1 239.01 242.61 64.91 o -17 5 1 2.51 -12.91 49.55 o -16 5 1 2422.07 2344.95 92.20 o -15 5 1 183.65 179.96 51.09 o -14 5 1 2712.57 2797.70 93.34 o -13 5 1 203.24 172.28 67.96 o -12 5 1 689.93 644.65 57.99 o -11 5 1 850.17 876.76 61.96 o -10 5 1 1588.93 1468.74 62.85 o -9 5 1 60.26 32.96 29.10 o -8 5 1 7933.18 8170.98 114.67 o -7 5 1 0.56 10.60 20.15 o -6 5 1 3806.81 3548.29 55.00 o -5 5 1 584.14 571.46 27.08 o -4 5 1 106.47 82.72 22.02 o -3 5 1 987.22 1066.36 36.93 o -2 5 1 10965.54 11196.72 164.62 o -1 5 1 27.55 40.41 23.66 o 0 5 1 9129.54 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