#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:01:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181135 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221403.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_2221403_Fobs loop_ _publ_author_name 'Zhu, Cheng-Feng' 'Li, Xing' 'Sheng, Enhong' _publ_section_title ; Poly[aqua(\m~5~-2-oxido-4-sulfonatobenzoato)lanthanum(III)] ; _journal_coeditor_code IS2373 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m383 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.587 _cell_angle_beta 94.325 _cell_angle_gamma 93.785 _cell_length_a 6.2297 _cell_length_b 8.2390 _cell_length_c 9.9157 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file is2373Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ll in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 4002.25 4221.43 80.96 o 2 0 0 1579.02 1721.24 33.24 o 3 0 0 353.90 416.91 11.36 o 4 0 0 8329.57 8529.00 156.61 o 5 0 0 3245.45 3495.45 101.53 o 6 0 0 765.42 792.65 34.56 o 7 0 0 211.52 150.24 16.95 o -7 1 0 88.90 107.62 16.29 o -5 1 0 687.54 642.58 26.82 o -4 1 0 3182.94 3269.54 63.43 o -3 1 0 3064.85 3509.47 72.49 o -2 1 0 2587.02 2390.91 113.21 o -1 1 0 15134.46 13084.10 244.20 o 0 1 0 3520.58 3279.60 118.83 o 1 1 0 2209.44 2314.12 61.05 o 2 1 0 681.18 637.47 21.23 o 3 1 0 7925.78 7588.81 138.81 o 4 1 0 130.18 107.78 8.26 o 5 1 0 2988.79 3537.24 103.34 o 6 1 0 28.20 10.04 9.54 o 7 1 0 2470.46 2413.01 80.63 o -7 2 0 1584.58 1459.10 55.29 o -6 2 0 86.71 80.80 14.65 o -5 2 0 2859.33 3060.53 91.16 o -4 2 0 915.24 952.73 49.86 o -3 2 0 4637.06 4520.08 98.73 o -2 2 0 1101.79 1172.31 73.23 o -1 2 0 19282.61 16309.04 328.86 o 0 2 0 1224.79 1283.81 35.98 o 1 2 0 5144.64 4788.67 125.55 o 2 2 0 596.91 537.76 19.42 o 3 2 0 3844.49 3708.63 71.18 o 4 2 0 4845.72 5008.25 96.49 o 5 2 0 646.78 565.41 26.16 o 6 2 0 607.48 642.09 32.09 o 7 2 0 589.29 583.84 32.58 o -7 3 0 1278.39 1330.74 54.47 o -6 3 0 707.08 784.59 35.54 o -5 3 0 1909.66 1911.78 62.69 o -4 3 0 1123.92 1122.99 25.68 o -3 3 0 845.09 806.64 18.98 o -2 3 0 6914.73 6680.54 324.01 o -1 3 0 7541.98 6983.62 128.16 o 0 3 0 3030.81 3005.68 74.02 o 1 3 0 1209.53 1270.04 21.94 o 2 3 0 9311.27 9449.16 245.84 o 3 3 0 166.83 141.68 11.35 o 4 3 0 3150.11 3229.53 93.96 o 5 3 0 89.46 105.88 14.65 o 6 3 0 2477.55 2819.46 90.34 o -6 4 0 1365.01 1333.54 50.68 o -5 4 0 104.13 101.86 13.00 o -4 4 0 6367.65 6350.89 133.12 o -3 4 0 1521.35 1519.73 43.36 o -2 4 0 6037.17 5929.19 111.23 o -1 4 0 1218.31 1285.11 29.02 o 0 4 0 7162.47 6929.63 109.56 o 1 4 0 6633.13 6410.38 256.70 o 2 4 0 331.45 317.01 34.06 o 3 4 0 1325.70 1294.05 45.09 o 4 4 0 2308.02 2940.19 360.87 o 5 4 0 3100.29 3537.91 199.27 o 6 4 0 81.67 58.75 16.62 o -6 5 0 1129.78 1130.81 46.40 o -5 5 0 1990.63 2015.12 67.30 o -4 5 0 17.60 26.99 9.87 o -3 5 0 3035.11 3057.62 61.65 o -2 5 0 507.94 475.83 18.51 o -1 5 0 4954.42 4499.05 88.21 o 0 5 0 5.85 39.39 26.49 o 1 5 0 2274.05 2341.26 39.50 o 2 5 0 253.96 208.49 15.30 o 3 5 0 5007.03 4643.21 132.63 o 4 5 0 195.94 204.54 22.71 o 5 5 0 1754.60 1920.50 76.68 o -6 6 0 218.43 169.00 19.75 o -5 6 0 887.01 830.83 36.04 o -4 6 0 402.73 377.82 21.89 o -3 6 0 3146.59 3014.75 116.83 o -2 6 0 1126.43 1072.57 27.60 o -1 6 0 775.89 804.59 24.44 o 0 6 0 1029.80 959.35 36.94 o 1 6 0 1164.30 1135.08 29.24 o 2 6 0 3483.03 3708.71 110.09 o 3 6 0 425.36 508.31 28.47 o 4 6 0 1625.71 1562.44 60.56 o 5 6 0 5.50 -27.65 27.81 o -5 7 0 139.36 91.16 18.10 o -4 7 0 1475.22 1343.42 49.86 o -3 7 0 83.86 34.89 19.75 o -2 7 0 3141.01 3033.29 64.82 o -1 7 0 11.19 13.44 7.21 o 0 7 0 2235.97 2122.09 135.51 o 1 7 0 493.62 414.18 23.70 o 2 7 0 2133.26 2154.50 73.06 o 3 7 0 335.36 293.73 24.35 o 4 7 0 1132.69 1056.43 50.68 o -3 8 0 1229.93 1197.46 44.59 o -2 8 0 387.47 402.83 22.87 o -1 8 0 648.18 482.14 22.71 o 0 8 0 305.96 367.61 22.71 o 1 8 0 2915.60 3141.33 98.73 o 2 8 0 91.69 83.59 16.29 o -1 9 0 1342.97 1314.78 50.35 o 0 9 0 685.77 663.81 33.40 o -1 -9 1 515.22 474.24 28.96 o 0 -9 1 717.88 779.98 36.86 o 1 -9 1 891.12 877.07 37.52 o 2 -9 1 428.75 446.27 26.33 o -3 -8 1 1177.36 1263.94 52.82 o -2 -8 1 45.60 60.39 15.47 o -1 -8 1 2431.45 2579.54 84.09 o 0 -8 1 5.57 -11.03 11.03 o 1 -8 1 1760.55 1719.64 91.00 o 2 -8 1 341.46 318.47 46.32 o 3 -8 1 1228.35 1094.55 38.01 o 4 -8 1 263.98 215.24 21.39 o -4 -7 1 850.67 944.63 123.09 o -3 -7 1 431.54 420.11 28.63 o -2 -7 1 1329.19 1282.20 49.53 o -1 -7 1 1835.27 1796.25 47.06 o 0 -7 1 3706.14 3677.00 76.39 o 1 -7 1 23.73 19.47 7.76 o 2 -7 1 1873.21 1776.07 51.34 o 3 -7 1 223.37 215.05 18.27 o 4 -7 1 1680.10 1618.38 57.59 o 5 -7 1 29.16 -11.03 11.03 o -5 -6 1 13.08 171.14 52.33 o -4 -6 1 1281.65 1303.99 38.69 o -3 -6 1 319.13 336.51 23.70 o -2 -6 1 5429.29 5154.15 145.14 o -1 -6 1 2580.36 2660.75 57.36 o 0 -6 1 340.09 367.28 18.35 o 1 -6 1 53.04 74.10 13.33 o 2 -6 1 2295.61 2282.15 51.83 o 3 -6 1 2360.35 2021.80 97.50 o 4 -6 1 271.26 225.27 17.28 o 5 -6 1 406.22 428.50 25.34 o 6 -6 1 853.77 654.26 33.24 o -5 -5 1 597.03 800.39 59.07 o -4 -5 1 285.74 322.20 28.80 o -3 -5 1 4154.09 4076.32 117.00 o -2 -5 1 993.22 967.41 36.53 o -1 -5 1 2066.51 2160.89 46.83 o 0 -5 1 101.43 110.92 7.73 o 1 -5 1 4279.27 4158.27 82.00 o 2 -5 1 18.08 25.80 8.31 o 3 -5 1 3146.06 3095.68 89.02 o 4 -5 1 70.29 86.88 11.19 o 5 -5 1 1983.03 1982.87 66.15 o 6 -5 1 276.81 223.13 21.06 o -6 -4 1 8.35 -3.62 12.51 o -5 -4 1 3529.91 3869.15 119.30 o -4 -4 1 2683.67 2855.00 89.02 o -3 -4 1 2282.55 2649.64 81.12 o -2 -4 1 484.92 486.75 22.05 o -1 -4 1 4418.73 4252.25 76.61 o 0 -4 1 3137.98 3017.91 86.39 o 1 -4 1 2135.30 2202.09 45.56 o 2 -4 1 2349.80 2333.02 47.33 o 3 -4 1 187.85 169.90 22.96 o 4 -4 1 1560.13 1531.01 50.85 o 5 -4 1 1497.48 1431.62 50.85 o 6 -4 1 1602.59 1565.23 57.10 o -6 -3 1 839.80 758.26 35.38 o -5 -3 1 214.06 250.85 16.28 o -4 -3 1 7146.71 7460.69 199.93 o -3 -3 1 250.83 303.93 19.91 o -2 -3 1 9154.60 7918.81 206.35 o -1 -3 1 70.56 99.11 16.54 o 0 -3 1 6340.71 5952.88 168.26 o 1 -3 1 2934.90 2768.74 53.66 o 2 -3 1 5054.84 4882.39 90.72 o 3 -3 1 299.19 312.73 10.37 o 4 -3 1 4974.14 4899.58 134.28 o 5 -3 1 1229.27 1303.43 46.57 o 6 -3 1 837.38 822.60 36.04 o 7 -3 1 581.75 493.66 28.47 o -7 -2 1 30.93 65.00 15.96 o -6 -2 1 2778.24 2956.04 92.31 o -5 -2 1 6449.53 6297.12 120.13 o -4 -2 1 572.57 588.94 29.62 o -3 -2 1 369.80 492.84 25.51 o -2 -2 1 2310.46 2125.87 59.57 o -1 -2 1 11220.31 10759.50 274.31 o 0 -2 1 1400.18 1613.33 36.45 o 1 -2 1 45.53 67.30 4.11 o 2 -2 1 3776.04 3618.72 67.13 o 3 -2 1 7856.80 7981.75 144.86 o 4 -2 1 12.87 14.65 7.40 o 5 -2 1 1439.92 1201.41 42.45 o 6 -2 1 379.52 420.93 23.70 o 7 -2 1 2979.28 2848.09 90.34 o -7 -1 1 1892.43 2033.55 71.75 o -6 -1 1 7.44 15.80 11.19 o -5 -1 1 2826.43 2962.05 165.95 o -4 -1 1 67.53 74.92 6.72 o -3 -1 1 8262.03 7741.59 199.27 o -2 -1 1 83.57 61.54 9.54 o -1 -1 1 4190.81 4306.86 111.07 o 0 -1 1 462.53 512.88 19.08 o 1 -1 1 7204.17 6985.51 142.67 o 2 -1 1 5974.55 6337.76 114.29 o 3 -1 1 4616.32 5061.92 212.93 o 5 -1 1 542.67 482.14 22.87 o 6 -1 1 1069.32 957.70 39.00 o 7 -1 1 686.25 667.43 33.57 o -7 0 1 403.81 312.32 24.02 o -6 0 1 1752.46 1929.23 64.83 o -5 0 1 2439.06 2588.43 78.66 o -4 0 1 4292.00 4546.24 166.61 o -3 0 1 1907.79 2163.11 84.99 o -2 0 1 2374.69 2315.35 43.78 o -1 0 1 125.97 178.71 6.75 o 0 0 1 12745.67 10073.56 358.05 o 1 0 1 626.36 737.01 30.36 o 2 0 1 3819.49 3559.48 227.20 o 3 0 1 809.35 951.35 20.66 o 4 0 1 3624.21 3851.78 104.99 o 5 0 1 44.23 17.94 8.39 o 6 0 1 4568.48 4087.51 117.33 o -7 1 1 31.44 5.27 12.84 o -6 1 1 3670.54 3508.61 104.00 o -5 1 1 139.75 131.15 13.16 o -4 1 1 6742.14 7903.74 165.95 o -3 1 1 4265.20 5088.93 94.95 o -2 1 1 2809.23 2735.10 81.54 o -1 1 1 2643.57 3029.39 55.84 o 0 1 1 6068.38 5435.31 110.95 o 1 1 1 9564.81 9325.09 528.63 o 2 1 1 2731.55 2688.38 57.35 o 3 1 1 2901.76 3162.92 289.04 o 4 1 1 1741.78 1953.48 41.73 o 5 1 1 3043.96 3258.49 95.11 o 6 1 1 71.01 95.77 14.48 o 7 1 1 1825.81 1896.81 67.30 o -7 2 1 1295.92 1097.08 45.58 o -6 2 1 311.96 308.87 21.72 o -5 2 1 4225.44 4548.43 128.52 o -4 2 1 58.94 53.21 5.17 o -3 2 1 656.46 652.82 33.90 o -2 2 1 232.28 212.62 14.65 o -1 2 1 9182.18 8676.44 156.74 o 0 2 1 1711.44 1627.14 32.35 o 1 2 1 3542.22 3473.74 66.03 o 2 2 1 1712.04 1865.87 54.14 o 3 2 1 7810.92 7438.48 194.34 o 4 2 1 2882.71 2936.04 108.36 o 5 2 1 916.02 1123.57 41.80 o 6 2 1 274.61 273.16 20.57 o -7 3 1 2089.28 2229.54 77.50 o -6 3 1 589.15 521.47 27.15 o -5 3 1 1946.87 1956.38 63.02 o -4 3 1 232.82 237.56 9.60 o -3 3 1 2045.86 2294.00 120.95 o -2 3 1 3790.08 3633.01 117.74 o -1 3 1 4540.74 4511.40 85.57 o 0 3 1 4420.70 4417.82 67.79 o 1 3 1 955.74 916.01 25.42 o 2 3 1 3234.22 3172.90 147.69 o 3 3 1 205.11 164.55 12.01 o 4 3 1 1373.19 1533.23 36.04 o 5 3 1 204.47 191.70 15.63 o 6 3 1 2465.76 2954.56 93.30 o -6 4 1 1228.96 1262.13 49.37 o -5 4 1 489.49 462.56 24.19 o -4 4 1 5238.56 5175.94 99.46 o -3 4 1 269.50 264.05 9.99 o -2 4 1 3255.18 3216.47 80.80 o -1 4 1 191.03 241.10 9.36 o 0 4 1 6090.00 5986.98 91.52 o 1 4 1 181.55 162.12 14.73 o 2 4 1 4317.15 4381.72 85.58 o 3 4 1 532.34 506.69 16.50 o 4 4 1 1653.95 1520.44 36.21 o 5 4 1 1695.80 1679.10 57.43 o -6 5 1 1490.41 1314.45 51.34 o -5 5 1 1117.58 1124.07 43.94 o -4 5 1 368.79 354.62 55.37 o -3 5 1 2328.88 2207.69 80.55 o -2 5 1 834.63 821.90 53.97 o -1 5 1 4429.36 4327.44 85.33 o 0 5 1 847.14 822.38 20.69 o 1 5 1 3213.87 3352.76 329.77 o 2 5 1 24.91 40.59 17.20 o 3 5 1 2884.69 2864.05 88.53 o 4 5 1 38.20 29.46 15.14 o -5 6 1 1274.17 1241.72 46.57 o -4 6 1 324.72 287.45 12.60 o -3 6 1 2227.06 2033.16 101.69 o -2 6 1 235.94 249.05 11.99 o -1 6 1 2831.49 2820.27 60.45 o 0 6 1 1644.28 1624.80 54.63 o 1 6 1 1354.89 1004.93 36.53 o 2 6 1 973.81 947.50 39.00 o 3 6 1 553.44 506.33 28.96 o 4 6 1 2145.58 1988.63 72.07 o -5 7 1 158.95 187.92 20.57 o -3 7 1 725.68 756.78 32.25 o -2 7 1 4206.47 4237.91 122.43 o -1 7 1 28.38 26.16 10.86 o 0 7 1 1032.32 995.55 39.33 o 1 7 1 152.06 102.35 13.33 o 2 7 1 2048.49 2149.73 72.73 o 3 7 1 515.58 401.18 27.48 o -3 8 1 1325.62 1272.49 47.06 o -2 8 1 485.83 544.18 27.81 o -1 8 1 228.53 179.36 17.28 o 0 8 1 1287.30 1192.68 46.24 o 1 8 1 1939.75 1991.92 69.77 o 2 8 1 42.88 27.65 16.78 o -2 -9 2 1303.80 1203.05 51.51 o -1 -9 2 294.64 268.72 24.85 o 0 -9 2 594.04 557.68 22.28 o 1 -9 2 438.62 414.65 19.77 o 2 -9 2 1199.42 1247.63 35.38 o 3 -9 2 780.43 652.78 35.71 o -3 -8 2 1729.61 2037.01 78.66 o -2 -8 2 36.83 30.28 15.30 o -1 -8 2 756.95 737.85 44.35 o 0 -8 2 643.39 600.29 42.54 o 1 -8 2 4045.07 4285.24 89.27 o 2 -8 2 187.53 157.48 11.84 o 3 -8 2 1220.45 1180.01 50.35 o 4 -8 2 33.41 -12.34 12.34 o -4 -7 2 671.46 568.70 45.25 o -3 -7 2 1573.15 1660.67 64.67 o -2 -7 2 500.99 437.55 27.48 o -1 -7 2 1492.02 1504.80 76.11 o 0 -7 2 2774.44 2850.68 160.11 o 1 -7 2 653.55 637.73 21.06 o 2 -7 2 1097.00 1237.11 42.45 o 3 -7 2 880.91 757.77 33.57 o 4 -7 2 1674.50 1566.71 57.10 o 5 -7 2 156.30 77.34 16.46 o -5 -6 2 17.61 75.69 48.21 o -4 -6 2 1276.47 1303.10 59.90 o -3 -6 2 204.13 218.10 45.50 o -2 -6 2 2998.77 2989.77 90.34 o -1 -6 2 237.85 231.97 12.06 o 0 -6 2 4877.06 5101.19 134.60 o 1 -6 2 1.64 19.96 5.88 o 2 -6 2 4004.62 4005.66 80.60 o 3 -6 2 1501.63 1510.68 68.45 o 4 -6 2 2413.26 2351.47 75.69 o 5 -6 2 1190.21 1187.75 46.40 o 6 -6 2 516.39 526.90 29.78 o -5 -5 2 1105.56 1244.85 68.29 o -4 -5 2 457.43 549.28 42.62 o -3 -5 2 642.71 627.35 25.42 o -2 -5 2 1867.46 1725.02 55.62 o -1 -5 2 4327.90 4499.94 88.88 o 0 -5 2 341.53 325.34 21.97 o 1 -5 2 1772.58 1818.57 43.11 o 2 -5 2 1187.83 1175.56 27.69 o 3 -5 2 5477.21 5218.60 99.92 o 4 -5 2 44.25 63.52 10.04 o 5 -5 2 1300.78 1350.66 49.20 o 6 -5 2 4.10 -9.54 11.52 o -6 -4 2 0.39 0.99 14.65 o -5 -4 2 1184.60 1235.14 58.09 o -4 -4 2 896.20 983.37 49.53 o -3 -4 2 5738.17 5909.28 161.43 o -2 -4 2 1630.90 1925.94 60.56 o -1 -4 2 6340.50 6483.80 148.84 o 0 -4 2 41.31 31.90 4.47 o 1 -4 2 12382.70 11905.50 217.67 o 2 -4 2 5923.98 5712.57 106.98 o 3 -4 2 174.43 138.61 5.80 o 4 -4 2 802.13 775.71 31.43 o 5 -4 2 2815.55 2761.87 84.91 o 6 -4 2 2768.19 2921.98 91.99 o -6 -3 2 626.92 613.78 32.09 o -5 -3 2 1678.27 1616.57 55.29 o -4 -3 2 4049.40 4625.11 129.83 o -3 -3 2 127.33 108.77 20.73 o -2 -3 2 7419.61 7535.24 197.46 o -1 -3 2 1558.71 1666.27 85.07 o 0 -3 2 3056.66 2879.89 56.30 o 1 -3 2 896.45 1104.32 28.63 o 2 -3 2 10021.83 9315.38 169.00 o 3 -3 2 9.88 12.85 2.94 o 4 -3 2 5404.18 5363.79 146.45 o 5 -3 2 182.89 209.64 16.29 o 6 -3 2 2226.17 2012.98 66.15 o 7 -3 2 796.19 737.69 36.20 o -7 -2 2 35.50 19.75 16.29 o -6 -2 2 3263.62 3362.49 103.01 o -5 -2 2 1007.46 999.13 26.64 o -4 -2 2 1514.67 1518.66 47.56 o -3 -2 2 270.99 282.37 18.92 o -2 -2 2 10511.33 13048.77 334.21 o -1 -2 2 9758.42 8705.38 223.13 o 0 -2 2 8226.49 8158.94 146.94 o 1 -2 2 6945.78 7010.04 290.93 o 2 -2 2 1598.69 1600.68 76.76 o 3 -2 2 8488.80 8089.62 210.46 o 4 -2 2 521.93 537.60 23.04 o 5 -2 2 4162.80 4123.38 116.67 o 6 -2 2 36.03 33.90 11.68 o 7 -2 2 1008.10 1055.12 44.92 o -7 -1 2 1039.21 1054.29 45.42 o -6 -1 2 469.65 513.57 28.80 o -5 -1 2 1814.19 1799.52 67.80 o -4 -1 2 19.59 47.75 10.12 o -3 -1 2 4573.63 4523.58 119.96 o -2 -1 2 1473.14 1382.25 39.33 o -1 -1 2 11246.95 10279.17 260.65 o 0 -1 2 77.57 116.18 3.53 o 1 -1 2 3649.30 3836.56 57.47 o 2 -1 2 3017.48 3131.29 83.76 o 3 -1 2 7887.77 8193.45 213.26 o 4 -1 2 536.31 566.06 23.04 o 5 -1 2 1026.07 1094.45 39.66 o 6 -1 2 1020.70 958.20 38.51 o 7 -1 2 1467.31 1460.91 53.97 o -7 0 2 1649.54 1540.71 57.92 o -6 0 2 544.69 502.88 26.49 o -5 0 2 1950.07 2048.22 102.93 o -4 0 2 856.15 911.38 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