#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:39:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181077 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215733.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_2215733_Fobs loop_ _publ_author_name 'Zhong, H.' 'Yang, X.-M.' 'Xie, H.-L.' 'Luo, C.-J.' _publ_section_title ; catena-Poly[[tetra-\m-anilinoacetato-bis(1,10-phenanthroline)dilanthanum(III)]-di-\m-anilinoacetato] ; _journal_coeditor_code AT2426 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2772 _journal_page_last m2773 _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 106.801 _cell_angle_gamma 90.000 _cell_length_a 20.2217 _cell_length_b 8.5007 _cell_length_c 20.4491 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8063 _cod_data_source_file at2426Isup2.hkl _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 354.56 _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 4896.19 5487.22 106.79 o 6 0 0 11345.66 9761.79 123.41 o 8 0 0 14639.61 14705.22 169.92 o 10 0 0 11921.67 11711.17 172.46 o 12 0 0 348.60 283.51 33.99 o 14 0 0 11615.66 11808.31 169.54 o 16 0 0 2868.35 3074.98 147.17 o 18 0 0 189.53 80.60 59.83 o 20 0 0 899.13 980.37 120.05 o 22 0 0 2043.19 2009.10 172.46 o 24 0 0 176.64 87.76 123.36 o 1 1 0 2287.86 2283.85 29.69 o 2 1 0 16559.89 16253.15 123.61 o 3 1 0 29942.16 30198.21 223.64 o 4 1 0 48749.60 49369.50 359.13 o 5 1 0 10637.87 11832.35 100.75 o 6 1 0 21151.00 20663.15 152.82 o 7 1 0 4670.40 4612.97 50.63 o 8 1 0 1042.38 926.80 26.40 o 9 1 0 1766.60 1840.12 38.24 o 10 1 0 21712.44 22324.92 194.73 o 11 1 0 1992.89 2125.33 41.94 o 12 1 0 5720.23 5503.10 69.89 o 13 1 0 284.32 188.35 36.62 o 14 1 0 32.36 37.10 22.86 o 15 1 0 488.66 508.31 38.79 o 16 1 0 1906.08 2105.80 60.08 o 17 1 0 143.11 125.12 39.06 o 18 1 0 3333.89 3306.52 103.30 o 19 1 0 32.47 -14.31 48.64 o 20 1 0 605.96 690.11 66.75 o 21 1 0 219.76 190.11 65.14 o 22 1 0 0.19 -0.51 75.50 o 23 1 0 155.36 144.28 90.34 o 0 2 0 12902.43 12001.99 252.73 o 4 2 0 7242.96 6572.61 65.37 o 5 2 0 5165.37 5160.35 55.85 o 6 2 0 17563.13 16988.91 142.88 o 7 2 0 5.26 2.03 11.56 o 8 2 0 10808.56 11724.00 103.24 o 9 2 0 6527.96 6704.97 72.08 o 10 2 0 635.87 556.48 24.91 o 11 2 0 2895.48 2748.35 47.67 o 12 2 0 2279.31 2381.01 65.71 o 13 2 0 1033.52 996.34 40.78 o 14 2 0 4081.97 4150.00 78.96 o 15 2 0 584.61 416.51 53.35 o 16 2 0 1959.90 2077.13 71.12 o 17 2 0 1320.82 1452.35 84.62 o 18 2 0 86.83 53.76 48.73 o 19 2 0 777.03 730.48 68.93 o 20 2 0 447.80 412.75 66.23 o 21 2 0 22.87 14.54 63.00 o 22 2 0 455.95 550.77 77.27 o 23 2 0 168.09 152.95 76.98 o 1 3 0 21451.15 20814.82 208.50 o 2 3 0 491.35 518.79 19.32 o 3 3 0 9463.59 11603.17 177.76 o 4 3 0 70.37 97.03 15.91 o 5 3 0 7093.64 6967.34 85.06 o 6 3 0 86.15 68.21 13.72 o 7 3 0 14116.88 13757.05 126.50 o 8 3 0 1045.66 1060.76 32.01 o 9 3 0 5911.74 6217.69 81.77 o 10 3 0 1457.88 1420.32 36.61 o 11 3 0 165.72 149.35 25.06 o 12 3 0 1815.22 1779.67 60.37 o 13 3 0 1345.50 1266.05 51.89 o 14 3 0 69.08 64.15 30.86 o 15 3 0 4517.96 4527.39 101.62 o 16 3 0 187.18 172.84 38.40 o 17 3 0 1305.81 1479.53 82.99 o 18 3 0 154.62 80.16 41.37 o 19 3 0 280.12 179.31 59.46 o 20 3 0 123.59 130.50 62.97 o 21 3 0 779.01 821.41 80.86 o 22 3 0 0.70 34.08 73.24 o 23 3 0 368.97 330.98 80.60 o 1 4 0 13418.29 13697.29 182.78 o 2 4 0 273.52 250.85 22.60 o 3 4 0 12075.72 11341.13 217.17 o 4 4 0 968.13 1092.68 29.07 o 5 4 0 12674.66 12981.83 244.23 o 6 4 0 373.97 335.78 21.79 o 7 4 0 1480.66 1338.71 54.43 o 8 4 0 193.06 166.50 42.56 o 9 4 0 5551.57 5441.80 74.59 o 10 4 0 50.00 28.57 24.15 o 11 4 0 8465.71 8671.93 121.69 o 12 4 0 65.99 62.69 28.28 o 13 4 0 4076.51 4020.84 86.97 o 14 4 0 179.75 149.99 37.18 o 15 4 0 640.96 564.15 51.53 o 16 4 0 34.67 23.24 37.59 o 17 4 0 1358.16 1716.40 80.34 o 18 4 0 103.05 78.96 49.93 o 19 4 0 1237.53 1221.82 83.67 o 20 4 0 29.24 9.69 61.63 o 21 4 0 209.95 200.99 74.26 o 22 4 0 37.28 -7.24 74.78 o 1 5 0 12536.90 11611.67 142.40 o 2 5 0 124.25 108.06 25.28 o 3 5 0 930.56 1054.63 41.14 o 4 5 0 19.67 16.31 20.87 o 5 5 0 4320.04 4679.31 65.89 o 6 5 0 260.18 254.55 24.32 o 7 5 0 7836.09 7815.47 144.08 o 8 5 0 68.27 140.11 34.10 o 9 5 0 4004.47 3932.38 97.30 o 10 5 0 1831.93 1841.74 96.54 o 11 5 0 123.73 88.81 44.69 o 12 5 0 608.84 553.70 61.63 o 13 5 0 1698.13 1840.07 75.21 o 14 5 0 164.30 81.21 46.17 o 15 5 0 3669.75 3668.29 107.37 o 16 5 0 21.38 -4.79 51.96 o 17 5 0 463.84 462.87 66.96 o 18 5 0 229.86 197.27 64.66 o 19 5 0 195.53 132.68 65.96 o 20 5 0 11.50 42.96 73.63 o 21 5 0 596.57 653.03 90.24 o 0 6 0 7059.83 7150.55 173.69 o 1 6 0 2834.23 3089.02 116.12 o 2 6 0 1054.79 988.47 44.45 o 3 6 0 5303.35 4927.04 89.05 o 4 6 0 804.77 686.02 37.69 o 5 6 0 5065.14 5424.95 84.75 o 6 6 0 742.79 894.51 66.53 o 7 6 0 3.95 4.56 34.05 o 8 6 0 738.14 752.77 51.23 o 9 6 0 2028.23 1888.95 81.68 o 10 6 0 483.47 559.26 59.44 o 11 6 0 1453.79 1556.26 104.82 o 12 6 0 36.65 25.60 56.39 o 13 6 0 1075.14 1094.21 84.58 o 14 6 0 1316.69 1204.86 74.27 o 15 6 0 239.45 109.50 60.12 o 16 6 0 145.98 130.79 60.55 o 17 6 0 779.84 761.56 79.56 o 18 6 0 14.47 12.24 69.95 o 19 6 0 650.72 579.41 86.48 o 1 7 0 1189.08 1033.64 83.96 o 2 7 0 2350.97 2183.15 110.96 o 3 7 0 418.72 492.93 46.82 o 4 7 0 4977.88 5131.68 132.58 o 5 7 0 160.80 212.27 55.38 o 6 7 0 953.52 998.41 81.56 o 7 7 0 1694.70 1700.73 123.91 o 8 7 0 376.60 344.79 88.13 o 9 7 0 310.57 319.30 62.29 o 10 7 0 2522.91 2898.98 262.86 o 11 7 0 144.53 66.17 63.44 o 12 7 0 1653.39 1626.75 141.89 o 13 7 0 480.58 399.41 116.61 o 14 7 0 37.65 22.26 77.06 o 15 7 0 533.29 540.92 101.81 o 16 7 0 32.02 19.60 91.13 o 17 7 0 5.40 25.27 98.38 o 3 8 0 397.23 363.33 116.12 o 4 8 0 122.05 37.68 99.55 o 5 8 0 0.85 10.80 98.69 o 6 8 0 3425.88 3587.49 204.62 o 13 8 0 117.10 119.19 149.87 o 14 8 0 1610.40 1514.93 198.97 o 15 8 0 23.00 -14.73 157.73 o 1 9 0 210.33 250.52 118.94 o 2 9 0 2687.06 2799.34 215.05 o 3 9 0 129.06 57.57 120.17 o 4 9 0 3025.24 3187.71 220.70 o 12 9 0 1137.57 820.55 193.94 o 0 10 0 1450.74 1241.82 189.15 o 1 10 0 204.54 246.84 150.61 o 2 10 0 659.94 496.02 160.18 o 3 10 0 507.38 425.19 155.76 o -23 0 1 1078.80 1284.66 150.73 o -21 0 1 1331.73 1326.51 143.74 o -19 0 1 0.28 7.15 64.30 o -17 0 1 1525.67 1824.10 151.22 o -15 0 1 9095.80 8961.53 145.69 o -13 0 1 5265.13 5887.15 106.40 o -9 0 1 11707.97 10579.34 134.67 o -7 0 1 46836.17 44265.86 433.77 o -5 0 1 29593.52 28583.83 281.79 o -3 0 1 1512.66 1552.48 44.68 o 3 0 1 53688.45 51136.96 558.19 o 5 0 1 56.02 41.43 16.99 o 7 0 1 44417.08 44066.61 469.28 o 9 0 1 9730.58 9509.08 125.98 o 11 0 1 95.16 78.07 39.28 o 13 0 1 5801.29 5759.90 105.73 o 15 0 1 4826.20 4900.44 217.69 o 17 0 1 433.25 450.39 68.60 o 19 0 1 320.67 402.32 76.63 o 21 0 1 1536.00 1466.07 151.35 o 23 0 1 589.32 821.05 152.33 o -24 1 1 60.45 101.95 94.23 o -23 1 1 116.98 108.62 86.79 o -22 1 1 313.82 416.82 84.95 o -21 1 1 346.27 415.34 66.20 o -20 1 1 110.15 84.36 55.02 o -19 1 1 2288.96 2557.88 121.72 o -18 1 1 38.50 31.86 46.16 o -17 1 1 2191.50 2152.21 69.70 o -16 1 1 410.58 462.37 39.00 o -15 1 1 125.44 101.58 26.02 o -14 1 1 1293.58 1416.26 45.18 o -13 1 1 4314.10 3957.42 61.22 o -12 1 1 65.99 43.97 15.94 o -11 1 1 14879.98 15698.37 155.30 o -10 1 1 1908.62 2052.84 39.06 o -9 1 1 6095.28 5431.20 92.18 o -8 1 1 1915.36 1737.78 31.68 o -7 1 1 623.18 523.69 27.24 o -6 1 1 323.20 320.64 18.22 o -5 1 1 11396.48 11800.47 100.11 o -4 1 1 7103.64 6610.87 67.88 o -3 1 1 14491.32 15268.62 158.76 o -2 1 1 7132.30 6747.24 53.02 o 0 1 1 10110.98 10003.04 138.73 o 1 1 1 12804.14 12548.03 150.01 o 2 1 1 22158.46 22028.10 198.49 o 3 1 1 33924.57 35539.68 258.83 o 4 1 1 10966.64 11026.12 93.31 o 5 1 1 25078.47 24497.64 175.71 o 6 1 1 7348.40 7705.62 69.28 o 7 1 1 2158.10 2154.43 33.35 o 8 1 1 7824.37 7986.50 76.34 o 9 1 1 16501.44 15741.71 130.82 o 10 1 1 73.96 48.17 13.53 o 11 1 1 6901.36 6937.49 114.98 o 12 1 1 95.22 40.41 16.05 o 13 1 1 1095.75 1088.63 40.89 o 14 1 1 424.27 461.48 35.96 o 15 1 1 864.87 867.92 42.24 o 16 1 1 109.83 84.11 36.18 o 17 1 1 3002.48 3091.82 100.48 o 18 1 1 0.05 -2.51 48.38 o 19 1 1 1565.70 1619.30 82.14 o 20 1 1 117.84 88.25 57.74 o 21 1 1 81.24 28.81 63.64 o 22 1 1 214.87 149.76 82.88 o 23 1 1 573.63 626.40 100.30 o -23 2 1 349.84 241.28 88.81 o -22 2 1 6.31 10.72 64.04 o -21 2 1 375.95 386.96 70.91 o -20 2 1 480.23 374.85 62.41 o -19 2 1 3.40 10.09 53.21 o -18 2 1 1566.39 1550.70 68.54 o -17 2 1 927.92 1068.74 58.68 o -16 2 1 1207.97 1112.95 55.49 o -15 2 1 3617.89 3345.69 78.04 o -14 2 1 176.89 127.57 25.29 o -13 2 1 1541.34 1861.91 52.78 o -12 2 1 2584.13 2703.91 49.85 o -11 2 1 4.80 26.39 16.99 o -10 2 1 1019.00 1004.23 30.33 o -9 2 1 24.62 61.53 15.80 o -8 2 1 63.73 44.38 14.38 o -7 2 1 18950.01 19186.67 197.70 o -6 2 1 14781.76 14784.31 126.41 o -5 2 1 41.99 24.16 10.05 o -4 2 1 27170.05 25489.89 304.25 o -3 2 1 8605.87 8838.70 188.58 o -2 2 1 610.21 626.49 17.06 o -1 2 1 35842.20 36085.09 384.82 o 0 2 1 541.18 492.45 59.72 o 2 2 1 22300.05 23826.20 219.01 o 3 2 1 915.56 939.05 30.64 o 4 2 1 4259.23 3794.81 85.11 o 5 2 1 7351.29 7366.63 72.58 o 6 2 1 100.87 104.54 15.17 o 7 2 1 21783.83 20998.07 175.77 o 8 2 1 12808.70 13108.68 133.09 o 9 2 1 1341.03 1421.22 32.92 o 10 2 1 4818.53 4502.30 79.17 o 11 2 1 202.68 141.16 20.26 o 12 2 1 3086.49 3255.87 62.56 o 13 2 1 4526.83 4686.25 80.54 o 14 2 1 1.49 -0.88 24.50 o 15 2 1 3887.82 3978.00 98.36 o 16 2 1 1959.01 1945.27 68.03 o 17 2 1 92.22 86.26 49.79 o 18 2 1 1155.29 1307.09 77.31 o 19 2 1 380.16 372.03 62.55 o 20 2 1 104.53 54.68 59.78 o 21 2 1 557.88 530.83 72.49 o 22 2 1 117.28 90.87 70.99 o 23 2 1 96.32 107.58 77.50 o -23 3 1 29.63 44.25 70.61 o -22 3 1 899.49 883.54 85.57 o -21 3 1 107.30 41.07 64.32 o -20 3 1 340.59 336.61 68.16 o -19 3 1 176.48 158.83 50.67 o -18 3 1 545.76 743.53 58.52 o -17 3 1 197.61 141.76 37.67 o -16 3 1 3214.59 3121.45 104.25 o -15 3 1 1.02 6.31 28.48 o -14 3 1 1738.49 1910.00 62.37 o -13 3 1 992.14 921.46 78.10 o -12 3 1 12.40 2.21 21.93 o -11 3 1 1091.10 1170.19 38.39 o -10 3 1 1540.51 1610.23 47.02 o -9 3 1 110.79 73.76 16.36 o -8 3 1 34629.65 34923.01 276.66 o -7 3 1 5284.66 4902.99 61.59 o -6 3 1 22950.10 23300.39 191.03 o -5 3 1 3064.33 2798.54 52.57 o -4 3 1 1238.45 1342.35 31.47 o -3 3 1 3346.52 3536.45 39.72 o -2 3 1 31662.42 32456.41 248.29 o -1 3 1 3734.04 3592.23 59.03 o 1 3 1 627.24 638.71 27.47 o 2 3 1 9514.56 9887.02 175.20 o 3 3 1 1069.30 1046.27 38.78 o 4 3 1 2322.77 2114.25 38.88 o 6 3 1 22836.41 21517.26 194.48 o 7 3 1 2761.41 2913.87 60.57 o 8 3 1 10654.57 10160.22 96.81 o 9 3 1 2993.28 2802.53 47.74 o 10 3 1 13.67 2.23 17.58 o 11 3 1 2534.82 2698.53 57.20 o 12 3 1 1598.39 1487.56 46.23 o 13 3 1 1.66 2.10 23.93 o 14 3 1 6841.82 7265.44 156.39 o 15 3 1 109.75 82.43 32.37 o 16 3 1 1587.01 1374.00 62.87 o 17 3 1 340.77 294.96 48.16 o 18 3 1 17.47 18.64 52.79 o 19 3 1 218.32 190.33 59.67 o 20 3 1 752.41 881.81 79.66 o 21 3 1 15.58 -37.54 64.54 o 22 3 1 602.93 694.91 85.99 o -22 4 1 54.25 50.61 77.06 o -21 4 1 24.72 -2.05 66.68 o -20 4 1 896.12 920.88 72.27 o -19 4 1 33.92 49.14 48.59 o -18 4 1 1752.30 1984.81 80.82 o -17 4 1 234.06 124.76 43.72 o -16 4 1 723.71 727.90 55.03 o -15 4 1 25.55 24.22 36.12 o -14 4 1 2136.17 2117.41 70.39 o -13 4 1 0.17 14.24 30.72 o -12 4 1 11972.52 12343.62 173.44 o -11 4 1 672.35 800.65 50.60 o -10 4 1 8795.32 8435.33 112.75 o -9 4 1 754.16 697.94 31.70 o -8 4 1 1107.95 1023.42 38.62 o -7 4 1 273.85 245.40 29.06 o -6 4 1 7519.11 8056.15 122.99 o -5 4 1 2.27 7.21 12.93 o -4 4 1 13274.17 11600.07 105.69 o -3 4 1 81.40 117.98 18.13 o -2 4 1 7343.61 7943.85 88.53 o -1 4 1 956.39 950.61 43.27 o 0 4 1 736.06 812.89 41.94 o 1 4 1 1152.94 1315.92 38.94 o 2 4 1 11278.81 11616.67 136.38 o 3 4 1 1047.48 950.56 32.07 o 4 4 1 19614.51 18789.09 158.21 o 5 4 1 166.62 159.86 18.71 o 6 4 1 1955.07 2252.47 48.12 o 7 4 1 63.05 59.97 18.93 o 8 4 1 3880.89 3758.13 75.95 o 9 4 1 958.20 830.02 36.99 o 10 4 1 5193.53 4889.08 82.84 o 11 4 1 555.84 560.69 45.01 o 12 4 1 4687.77 4704.32 102.50 o 13 4 1 2.01 10.19 37.92 o 14 4 1 23.44 21.61 40.24 o 15 4 1 64.72 53.94 45.19 o 16 4 1 2297.93 2571.48 93.55 o 17 4 1 227.95 145.87 53.64 o 18 4 1 1666.12 1758.16 121.09 o 19 4 1 32.66 52.51 61.46 o 20 4 1 398.29 366.93 73.55 o 21 4 1 13.53 17.52 73.14 o -21 5 1 2.73 8.69 75.00 o -20 5 1 156.89 226.93 74.67 o -19 5 1 81.03 31.43 66.09 o -18 5 1 238.74 239.86 64.18 o -17 5 1 2.54 -12.76 48.99 o -16 5 1 2387.33 2318.38 91.16 o -15 5 1 189.12 177.92 50.51 o -14 5 1 2732.07 2766.00 92.28 o -13 5 1 171.13 170.33 67.19 o -12 5 1 702.48 637.34 57.34 o -11 5 1 790.76 866.82 61.26 o -10 5 1 1449.72 1452.09 62.14 o -9 5 1 63.22 32.58 28.77 o -8 5 1 8135.62 8078.39 113.37 o -7 5 1 1.10 10.48 19.92 o -6 5 1 3903.62 3508.08 54.37 o -5 5 1 503.79 564.99 26.78 o -4 5 1 101.59 81.78 21.77 o -3 5 1 923.98 1054.28 36.51 o -2 5 1 11044.67 11069.86 162.75 o -1 5 1 44.06 39.95 23.39 o 0 5 1 9209.10 8690.30 159.78 o 1 5 1 176.43 234.09 27.60 o 2 5 1 5973.63 6496.02 96.93 o 3 5 1 135.99 153.13 27.16 o 4 5 1 3360.76 3547.28 63.27 o 5 5 1 210.52 214.24 24.11 o 6 5 1 7623.25 7637.48 100.23 o 7 5 1 0.50 3.83 21.37 o 8 5 1 6904.73 7187.22 99.20 o 9 5 1 624.72 678.06 54.59 o 10 5 1 2.20 0.81 34.97 o 11 5 1 573.10 524.07 49.80 o 12 5 1 639.46 559.61 52.32 o 13 5 1 2.46 7.89 44.15 o 14 5 1 4843.70 5308.48 123.68 o 15 5 1 111.53 117.38 54.14 o 16 5 1 456.81 381.27 60.90 o 17 5 1 250.67 203.09 61.07 o 18 5 1 34.53 3.89 59.93 o 19 5 1 60.97 37.74 65.90 o 20 5 1 650.99 901.75 111.81 o -20 6 1 261.59 284.20 81.47 o -19 6 1 10.22 11.61 71.64 o -18 6 1 861.32 906.42 85.31 o -17 6 1 161.04 170.92 68.00 o -16 6 1 383.18 363.34 67.34 o -15 6 1 355.09 328.27 64.13 o -14 6 1 761.51 884.88 80.23 o -13 6 1 49.70 55.69 59.47 o -12 6 1 908.42 1024.69 73.61 o -11 6 1 688.92 787.80 66.51 o -10 6 1 867.96 912.91 67.97 o -9 6 1 1975.45 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