#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205556.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_2205556_Fobs loop_ _publ_author_name 'Gao, Shan' 'Zhu, Zhi-Biao' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; Heptaaqua(isonicotinato-\k^2^O,O')lanthanum(III) 1,5-naphthalenedisulfonate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m656 _journal_page_last m658 _journal_volume 61 _journal_year 2005 _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 95.871 _cell_angle_gamma 90.000 _cell_length_a 6.4340 _cell_length_b 22.8757 _cell_length_c 16.2727 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file ng6104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.59 _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 16437.46 18043.04 302.10 o 4 0 0 106.89 104.05 28.01 o 6 0 0 2865.11 2592.66 111.46 o 8 0 0 3260.76 3021.91 171.70 o 1 1 0 10728.98 10680.41 118.90 o 2 1 0 80.31 116.99 17.63 o 3 1 0 3799.58 3741.07 56.30 o 4 1 0 41.90 55.52 19.02 o 5 1 0 578.32 598.01 27.47 o 6 1 0 202.28 713.02 226.21 o 7 1 0 4126.75 4179.38 121.48 o 8 1 0 6.87 20.41 38.94 o 1 2 0 6608.28 6937.82 107.23 o 2 2 0 1456.44 1428.30 53.91 o 3 2 0 554.05 593.67 61.25 o 4 2 0 92.19 87.54 19.87 o 5 2 0 1266.31 1175.68 40.56 o 6 2 0 2817.83 2566.64 66.63 o 7 2 0 135.49 179.54 41.63 o 8 2 0 3795.31 3400.01 137.81 o 1 3 0 54833.72 57831.16 658.11 o 2 3 0 1.94 13.18 18.07 o 3 3 0 937.66 884.13 31.81 o 4 3 0 5.29 31.42 22.62 o 5 3 0 406.74 350.44 36.60 o 6 3 0 217.37 253.23 75.35 o 7 3 0 5473.31 5156.18 94.06 o 8 3 0 7.16 -9.44 65.84 o 0 4 0 14238.86 15083.03 242.53 o 1 4 0 421.93 466.76 40.50 o 2 4 0 726.87 954.98 55.78 o 3 4 0 1508.22 1906.99 109.65 o 4 4 0 1323.33 1344.74 45.76 o 5 4 0 1658.90 1612.86 64.46 o 6 4 0 4116.12 4042.15 70.84 o 7 4 0 75.90 85.41 63.77 o 8 4 0 1997.80 1848.05 85.49 o 1 5 0 96714.99 105506.00 1252.40 o 2 5 0 106.87 238.19 44.85 o 3 5 0 349.57 468.24 58.52 o 4 5 0 1979.01 2019.81 70.88 o 5 5 0 88.52 209.65 92.30 o 6 5 0 1205.79 1199.14 68.59 o 7 5 0 2184.77 2202.20 54.25 o 8 5 0 0.85 -20.87 39.57 o 0 6 0 91.72 124.53 29.14 o 1 6 0 14239.57 14688.30 174.86 o 2 6 0 613.46 983.58 37.81 o 3 6 0 1927.10 2050.22 89.43 o 4 6 0 1377.98 1601.46 169.76 o 5 6 0 406.81 453.53 39.71 o 6 6 0 3372.84 3535.40 70.53 o 7 6 0 17.64 45.01 29.05 o 8 6 0 2542.65 2602.54 92.99 o 1 7 0 28379.18 30674.91 422.46 o 2 7 0 480.26 418.67 17.67 o 3 7 0 188.57 259.51 28.33 o 4 7 0 9500.88 9057.69 254.31 o 5 7 0 734.04 915.38 94.70 o 6 7 0 116.47 143.62 33.13 o 7 7 0 3010.94 2765.41 57.67 o 8 7 0 8.56 270.69 183.46 o 0 8 0 51889.93 54199.10 906.45 o 1 8 0 16584.23 17167.44 244.23 o 2 8 0 23031.83 23432.92 443.40 o 3 8 0 2866.52 3022.32 50.18 o 4 8 0 95.47 147.82 19.66 o 5 8 0 3917.22 3920.70 81.73 o 6 8 0 2702.58 2629.47 57.80 o 7 8 0 95.82 151.27 26.41 o 8 8 0 2233.65 2092.71 123.98 o 1 9 0 7802.42 8286.24 131.13 o 2 9 0 2082.98 2275.10 143.56 o 3 9 0 962.30 938.84 23.46 o 4 9 0 6712.56 6511.96 278.52 o 5 9 0 2207.71 2339.58 161.56 o 6 9 0 1546.68 1674.97 166.89 o 7 9 0 2665.31 2537.09 62.79 o 0 10 0 69053.30 75705.70 1300.01 o 1 10 0 358.32 310.62 39.16 o 2 10 0 13329.78 13626.36 195.54 o 3 10 0 2426.13 2507.85 58.49 o 4 10 0 11.55 18.76 16.97 o 5 10 0 1812.67 1930.84 103.89 o 6 10 0 1569.13 1502.15 56.06 o 7 10 0 325.87 818.03 187.82 o 1 11 0 11075.68 10816.78 192.65 o 2 11 0 4453.73 4571.07 66.09 o 3 11 0 3701.99 3426.63 59.90 o 4 11 0 14.95 38.90 25.30 o 5 11 0 3201.79 3139.92 64.48 o 6 11 0 410.41 499.04 57.93 o 7 11 0 2560.93 2406.53 90.15 o 0 12 0 13978.26 14461.55 257.81 o 1 12 0 119.93 208.09 52.00 o 2 12 0 5433.64 5579.88 81.21 o 3 12 0 1119.32 1070.01 38.96 o 4 12 0 1710.56 1722.32 51.59 o 5 12 0 10622.06 10367.51 202.72 o 6 12 0 1019.62 1028.76 39.77 o 7 12 0 583.17 662.51 67.00 o 1 13 0 20332.20 20574.61 296.88 o 2 13 0 3870.77 4154.20 66.70 o 3 13 0 7221.15 7106.87 128.40 o 4 13 0 1544.87 1647.44 84.61 o 5 13 0 123.79 114.08 28.28 o 6 13 0 934.10 938.53 42.67 o 7 13 0 2320.75 2279.16 102.98 o 0 14 0 181.61 231.84 35.54 o 1 14 0 998.85 1069.51 59.90 o 2 14 0 3703.84 3407.68 128.75 o 3 14 0 1573.09 1373.86 54.13 o 4 14 0 785.58 722.37 39.28 o 5 14 0 2613.71 2604.20 80.35 o 6 14 0 753.97 755.19 45.53 o 7 14 0 21.70 155.90 84.49 o 1 15 0 8028.91 7878.89 138.68 o 2 15 0 2654.47 2648.79 60.96 o 3 15 0 979.26 948.87 47.50 o 4 15 0 3343.36 3337.82 93.59 o 5 15 0 237.22 225.59 32.47 o 6 15 0 2749.47 2618.93 94.42 o 7 15 0 437.93 456.13 53.61 o 0 16 0 586.04 711.45 59.92 o 1 16 0 4253.94 4197.37 86.06 o 2 16 0 6178.38 6099.90 206.09 o 3 16 0 3342.18 3162.98 56.13 o 4 16 0 124.77 91.83 35.00 o 5 16 0 1368.39 1335.34 46.87 o 6 16 0 2395.22 2441.66 77.12 o 1 17 0 113.36 207.71 36.25 o 2 17 0 1850.79 1720.43 42.65 o 3 17 0 81.59 87.78 30.20 o 4 17 0 6606.48 6410.31 113.44 o 5 17 0 311.19 337.52 52.54 o 6 17 0 1758.34 1751.75 65.53 o 0 18 0 13993.39 14014.69 279.10 o 1 18 0 12278.09 12261.78 218.36 o 2 18 0 4817.56 4716.28 83.31 o 3 18 0 4256.80 4131.97 78.92 o 4 18 0 4.57 7.99 43.96 o 5 18 0 1712.74 1697.70 68.94 o 6 18 0 1275.64 1336.06 55.78 o 1 19 0 2923.75 2934.15 77.65 o 2 19 0 1817.37 1872.76 56.93 o 3 19 0 503.33 425.00 43.95 o 4 19 0 4468.62 4329.21 129.28 o 5 19 0 426.81 438.57 46.84 o 6 19 0 405.32 454.61 52.95 o 0 20 0 1714.57 1685.71 88.50 o 1 20 0 111.03 116.34 38.62 o 2 20 0 933.40 899.21 44.35 o 3 20 0 3780.13 3652.92 102.44 o 4 20 0 380.20 312.11 48.10 o 5 20 0 3382.01 3363.23 142.07 o 6 20 0 155.85 140.38 37.00 o 1 21 0 2394.93 2391.84 72.92 o 2 21 0 3596.82 3301.31 73.85 o 3 21 0 675.03 608.80 100.39 o 4 21 0 3445.61 3440.39 84.58 o 5 21 0 365.05 291.43 47.58 o 0 22 0 38.13 37.46 59.71 o 1 22 0 378.34 337.08 80.28 o 2 22 0 325.04 337.13 46.96 o 3 22 0 2162.42 1869.96 171.41 o 4 22 0 12.39 28.47 36.79 o 5 22 0 2802.70 2771.04 113.52 o 1 23 0 1947.00 2066.86 82.18 o 2 23 0 2901.04 2959.99 66.91 o 3 23 0 467.14 460.42 55.94 o 4 23 0 2428.13 2496.40 88.34 o 5 23 0 293.23 266.31 49.76 o 0 24 0 25.99 79.17 81.71 o 1 24 0 8.26 14.50 39.92 o 2 24 0 505.45 498.96 58.57 o 3 24 0 2054.52 2024.58 109.38 o 4 24 0 40.92 36.09 48.01 o 1 25 0 36.56 69.15 48.42 o 2 25 0 3404.10 3291.14 85.24 o 3 25 0 206.70 224.93 59.71 o 4 25 0 3036.19 3145.60 107.98 o 0 26 0 12.78 44.15 87.07 o 1 26 0 658.72 586.21 158.70 o 2 26 0 898.47 905.61 63.21 o 3 26 0 3911.43 4012.93 119.75 o 4 26 0 5.23 -24.84 65.66 o 1 27 0 78.22 144.90 66.52 o 2 27 0 993.57 1036.00 66.97 o 3 27 0 0.29 -8.31 67.57 o 0 28 0 155.39 183.28 108.44 o 1 28 0 751.39 536.19 229.91 o 2 28 0 82.22 112.93 55.13 o 1 29 0 15.48 22.65 55.33 o -7 0 1 1108.98 1107.68 73.24 o -5 0 1 4745.85 4732.62 142.61 o -3 0 1 30984.51 33912.64 569.97 o -1 0 1 4792.33 5586.42 128.12 o 1 0 1 16696.88 17629.53 281.39 o 3 0 1 8499.33 7765.77 142.64 o 5 0 1 9111.66 8327.30 193.56 o 7 0 1 6.77 -1.13 78.41 o -8 1 1 38.31 25.71 30.62 o -7 1 1 94.53 98.73 40.87 o -6 1 1 2452.56 2283.84 69.21 o -5 1 1 21.89 90.68 43.02 o -4 1 1 16274.09 16000.69 232.12 o -3 1 1 0.79 78.38 42.42 o -2 1 1 26609.25 27394.38 365.23 o -1 1 1 3485.29 3722.22 50.74 o 1 1 1 21281.58 21802.56 248.79 o 2 1 1 1069.06 1069.23 27.06 o 3 1 1 607.44 882.82 37.42 o 4 1 1 11977.17 12190.89 192.33 o 5 1 1 0.21 301.32 75.50 o 6 1 1 7633.19 7308.87 119.92 o 7 1 1 0.03 7.74 26.74 o 8 1 1 116.40 81.71 41.23 o -8 2 1 110.74 145.93 35.01 o -7 2 1 1153.85 1168.88 45.13 o -6 2 1 814.82 773.24 67.76 o -5 2 1 5111.01 5002.32 84.17 o -4 2 1 5.86 564.17 164.90 o -3 2 1 34124.14 36821.84 538.37 o -2 2 1 13906.89 14192.07 190.05 o -1 2 1 10411.40 11256.19 112.73 o 1 2 1 2101.50 2145.28 41.52 o 2 2 1 218.85 184.47 20.49 o 3 2 1 34835.99 36880.54 448.32 o 4 2 1 135.74 201.98 29.46 o 5 2 1 12939.73 12357.29 168.08 o 6 2 1 178.50 179.90 41.11 o 7 2 1 222.42 241.20 32.65 o 8 2 1 506.50 518.16 77.43 o -8 3 1 1.86 -9.60 58.10 o -7 3 1 1252.18 1136.89 48.60 o -6 3 1 4876.03 4759.71 85.75 o -5 3 1 167.28 212.36 31.15 o -4 3 1 9840.84 10120.55 191.74 o -3 3 1 62.32 134.97 23.11 o -2 3 1 12929.62 13404.17 161.81 o -1 3 1 2697.44 2727.17 76.43 o 1 3 1 3222.58 3087.27 52.92 o 2 3 1 19500.01 19275.53 232.59 o 3 3 1 2150.43 2252.59 63.67 o 4 3 1 12174.02 11880.77 154.82 o 5 3 1 63.41 129.62 35.02 o 6 3 1 2239.68 2330.17 61.40 o 7 3 1 0.96 32.22 52.14 o 8 3 1 3.58 14.87 50.43 o -8 4 1 9.40 34.14 36.27 o -7 4 1 463.55 504.04 38.54 o -6 4 1 85.29 206.75 60.91 o -5 4 1 9809.77 9599.08 131.58 o -4 4 1 1106.28 1016.35 37.56 o -3 4 1 43516.74 45951.12 546.01 o -2 4 1 7249.26 7346.28 101.77 o -1 4 1 11145.78 11576.97 110.55 o 0 4 1 8837.69 9033.35 127.00 o 1 4 1 74.68 158.68 21.55 o 2 4 1 30.23 69.26 26.62 o 3 4 1 6083.60 5893.02 108.20 o 4 4 1 6.04 47.60 22.51 o 5 4 1 7717.95 7524.60 158.02 o 6 4 1 48.16 1494.97 90.25 o 7 4 1 1875.50 1712.29 46.18 o 8 4 1 89.72 73.14 41.55 o -8 5 1 3.22 -1.26 35.00 o -7 5 1 139.16 154.67 32.31 o -6 5 1 6403.16 6237.50 98.70 o -5 5 1 33.23 56.90 23.31 o -4 5 1 6082.12 6201.39 85.46 o -3 5 1 2026.90 2243.42 56.48 o -2 5 1 20621.04 22205.42 258.96 o -1 5 1 3237.26 3143.28 57.55 o 0 5 1 34.70 57.85 16.13 o 1 5 1 6525.80 6659.26 243.33 o 2 5 1 26680.99 27351.04 376.60 o 3 5 1 124.11 109.76 21.29 o 4 5 1 20415.44 20074.61 293.31 o 5 5 1 143.41 190.84 30.07 o 6 5 1 2643.23 2581.28 55.99 o 7 5 1 505.74 624.48 97.57 o 8 5 1 11.75 26.40 34.55 o -8 6 1 422.74 474.28 60.65 o -7 6 1 262.03 298.16 31.29 o -6 6 1 218.10 267.85 28.62 o -5 6 1 2001.98 2076.75 89.78 o -4 6 1 327.75 339.14 22.38 o -3 6 1 18627.60 18711.32 224.86 o -2 6 1 6238.44 6640.61 76.68 o -1 6 1 73.13 390.60 86.89 o 0 6 1 126.71 146.67 19.73 o 1 6 1 4208.02 4151.78 88.19 o 2 6 1 506.62 444.65 19.76 o 3 6 1 14335.24 15478.13 239.70 o 4 6 1 897.47 1073.22 60.22 o 5 6 1 15347.56 15201.59 252.34 o 6 6 1 59.06 130.84 32.81 o 7 6 1 1734.93 1749.56 51.22 o 8 6 1 74.44 69.68 46.04 o -8 7 1 26.17 20.46 41.33 o -7 7 1 191.81 219.64 26.04 o -6 7 1 2089.45 2174.75 47.92 o -5 7 1 1648.33 1609.57 51.64 o -4 7 1 13031.05 13091.75 268.96 o -3 7 1 2401.52 2421.43 45.38 o -2 7 1 17755.12 18802.22 215.17 o -1 7 1 12164.45 12207.58 134.91 o 0 7 1 1836.80 1756.99 63.06 o 1 7 1 4001.25 4071.35 163.86 o 2 7 1 13763.21 13805.74 211.74 o 3 7 1 267.48 296.04 34.41 o 4 7 1 14674.32 14926.81 195.21 o 5 7 1 113.55 169.61 27.24 o 6 7 1 4219.02 3808.00 70.87 o 7 7 1 1609.87 1870.42 157.69 o 8 7 1 4.57 6.17 28.13 o -8 8 1 1224.12 1315.34 69.85 o -7 8 1 973.56 948.58 42.10 o -6 8 1 1063.58 1052.52 40.27 o -5 8 1 10232.12 10089.86 128.73 o -4 8 1 9.75 33.68 16.06 o -3 8 1 2016.03 2067.73 35.34 o -2 8 1 1290.98 1243.41 41.74 o -1 8 1 718.20 665.55 49.55 o 0 8 1 1153.36 1305.05 34.73 o 1 8 1 7188.46 6883.08 108.54 o 2 8 1 7746.47 7161.21 123.43 o 3 8 1 18717.93 19790.91 508.66 o 4 8 1 427.59 1717.94 125.81 o 5 8 1 4605.11 4912.07 81.06 o 6 8 1 575.76 558.19 33.18 o 7 8 1 736.47 874.13 155.98 o -7 9 1 321.02 364.89 28.39 o -6 9 1 1033.37 1101.56 57.75 o -5 9 1 1435.35 1526.17 64.01 o -4 9 1 15822.26 15682.46 231.66 o -3 9 1 453.33 471.31 18.08 o -2 9 1 37032.03 41620.06 499.86 o -1 9 1 10956.62 10788.09 144.80 o 0 9 1 349.21 323.84 23.83 o 1 9 1 152.98 137.16 26.66 o 2 9 1 6737.88 6874.20 110.81 o 3 9 1 28.71 395.27 127.58 o 4 9 1 10388.37 10385.92 217.19 o 5 9 1 72.00 244.47 93.30 o 6 9 1 1603.14 1713.21 97.17 o 7 9 1 372.80 365.40 81.31 o -7 10 1 556.03 566.65 37.89 o -6 10 1 341.16 330.75 25.51 o -5 10 1 10108.60 10037.32 129.11 o -4 10 1 75.48 134.36 17.27 o -3 10 1 2976.20 2931.46 65.42 o -2 10 1 11529.19 12535.26 160.68 o -1 10 1 12236.69 12693.06 166.52 o 0 10 1 5687.40 5774.92 97.09 o 1 10 1 65.04 250.00 49.28 o 2 10 1 7430.34 7160.54 96.51 o 3 10 1 11104.76 10709.74 172.63 o 4 10 1 219.66 243.29 52.38 o 5 10 1 3732.54 3908.68 67.35 o 6 10 1 1671.80 1813.34 149.30 o 7 10 1 210.73 227.79 31.77 o -7 11 1 1157.30 1081.51 67.50 o -6 11 1 714.46 718.03 32.20 o -5 11 1 1385.17 1457.70 50.22 o -4 11 1 17569.24 17401.27 201.72 o -3 11 1 27.55 120.83 67.82 o -2 11 1 3313.83 3146.04 55.91 o -1 11 1 6827.15 6759.91 108.93 o 0 11 1 740.90 739.08 30.55 o 1 11 1 105.95 145.34 43.16 o 2 11 1 5784.23 5952.26 81.19 o 3 11 1 2647.09 2528.43 56.02 o 4 11 1 5035.99 5068.66 94.04 o 5 11 1 826.55 841.25 52.83 o 6 11 1 3668.37 3689.75 106.24 o 7 11 1 658.67 689.47 63.09 o -7 12 1 279.92 326.55 47.13 o -6 12 1 531.93 537.14 24.01 o -5 12 1 3247.40 3301.34 57.67 o -4 12 1 1480.09 1500.55 44.77 o -3 12 1 10321.13 10259.50 175.42 o -2 12 1 10988.30 11058.33 141.84 o -1 12 1 10675.23 10241.34 137.68 o 0 12 1 3277.26 3141.13 57.64 o 1 12 1 527.86 517.93 31.36 o 2 12 1 1802.86 1802.71 59.97 o 3 12 1 7155.92 6913.90 113.56 o 4 12 1 617.41 577.99 34.78 o 5 12 1 2958.97 2877.77 105.90 o 6 12 1 1109.49 1079.25 44.90 o 7 12 1 195.69 202.45 40.84 o -7 13 1 1202.72 1351.31 94.89 o -6 13 1 1341.96 1309.19 44.32 o -5 13 1 47.59 67.04 24.76 o -4 13 1 1662.98 1634.48 57.03 o -3 13 1 17.51 46.95 22.23 o -2 13 1 629.34 641.01 29.81 o -1 13 1 4085.06 4137.64 68.18 o 0 13 1 169.71 179.04 22.88 o 1 13 1 6338.54 6428.31 115.50 o 2 13 1 7553.67 7513.16 127.88 o 3 13 1 4117.16 4104.59 77.31 o 4 13 1 7129.56 7117.33 116.33 o 5 13 1 879.70 817.86 46.32 o 6 13 1 1411.37 1506.70 58.83 o 7 13 1 467.08 436.25 36.70 o -7 14 1 122.60 151.21 57.83 o -6 14 1 872.90 865.95 59.08 o -5 14 1 3257.46 3245.63 73.61 o -4 14 1 819.06 801.31 39.90 o -3 14 1 13015.32 13188.25 178.13 o -2 14 1 8306.20 8407.40 115.22 o -1 14 1 7983.91 7836.32 134.81 o 0 14 1 7699.44 7546.42 108.08 o 1 14 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