#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014501.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_2014501_Fobs loop_ _publ_author_name 'Wang, Xiao-Qin' 'Zhang, Jian' 'Li, Zhao-Ji' 'Wen, Yi-Hang' 'Cheng, Jian-Kai' 'Yao, Yuan-Gen' _publ_section_title ; Poly[aquaneodymium(III)-\m~5~-2-oxido-5-sulfonatobenzoato] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m657 _journal_page_last m658 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.733 _cell_angle_beta 94.984 _cell_angle_gamma 93.813 _cell_length_a 6.0553 _cell_length_b 8.2433 _cell_length_c 9.9694 _exptl_crystal_F_000 358.00 _reflns_d_resolution_high 0.8397 _[local]_cod_data_source_file hj1019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.42 _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 3730.16 4241.98 107.70 o 2 0 0 2039.33 1977.08 52.73 o 3 0 0 402.52 382.27 13.36 o 4 0 0 9246.27 7974.53 205.43 o 5 0 0 3486.81 3351.81 92.23 o 6 0 0 937.58 900.27 41.02 o 7 0 0 444.49 509.65 23.91 o -7 1 0 37.09 36.91 9.02 o -6 1 0 2757.91 2474.08 71.13 o -5 1 0 511.25 488.56 26.78 o -4 1 0 3334.05 3448.57 85.08 o -3 1 0 1490.32 1554.67 30.54 o -2 1 0 3957.47 3760.11 68.70 o -1 1 0 16678.83 16048.74 290.80 o 0 1 0 3591.08 3379.56 251.90 o 1 1 0 2905.04 2815.09 72.66 o 2 1 0 326.82 293.44 10.90 o 3 1 0 7660.28 7118.71 183.17 o 4 1 0 281.63 274.57 13.13 o 5 1 0 4452.43 4521.47 122.70 o 6 1 0 0.06 -3.87 5.98 o 7 1 0 1933.90 2014.23 63.75 o -7 2 0 1754.04 1585.20 51.45 o -6 2 0 297.03 263.20 14.41 o -5 2 0 3599.49 3643.50 115.96 o -4 2 0 1934.70 1986.23 39.73 o -3 2 0 6752.55 7053.36 128.60 o -2 2 0 972.86 967.28 19.87 o -1 2 0 19159.74 18079.55 322.31 o 0 2 0 554.58 597.71 33.28 o 1 2 0 7534.65 6698.82 171.45 o 2 2 0 528.29 481.76 16.41 o 3 2 0 5087.13 4775.06 125.74 o 4 2 0 6455.93 6249.29 164.41 o 5 2 0 467.34 439.81 19.45 o 6 2 0 489.60 462.54 21.91 o -6 3 0 557.63 484.92 20.51 o -5 3 0 3271.73 3222.77 107.93 o -4 3 0 1625.27 1668.66 34.78 o -3 3 0 1073.33 1172.52 69.67 o -2 3 0 8515.65 8508.74 154.71 o -1 3 0 8471.56 8055.84 118.73 o 0 3 0 5218.64 4782.93 191.43 o 1 3 0 1573.96 1532.59 43.95 o 2 3 0 10235.89 9713.02 249.26 o 3 3 0 241.95 240.94 11.48 o 4 3 0 4176.08 4432.06 120.82 o 5 3 0 103.56 104.65 9.84 o 6 3 0 2334.04 2467.63 74.88 o -6 4 0 2396.20 2322.43 69.84 o -5 4 0 1.84 3.05 4.47 o -4 4 0 4365.25 4554.08 87.09 o -3 4 0 634.77 686.75 17.06 o -2 4 0 7040.35 7150.04 132.29 o -1 4 0 1741.52 1634.25 40.29 o 0 4 0 7372.42 7294.76 247.21 o 1 4 0 6930.36 6654.18 174.38 o 2 4 0 387.76 343.01 15.47 o 3 4 0 2141.41 2022.67 59.41 o 4 4 0 2178.03 2125.32 63.40 o 5 4 0 2569.74 2415.83 71.95 o 6 4 0 38.43 100.55 11.84 o -6 5 0 1285.90 1186.53 42.19 o -5 5 0 1072.31 1033.20 44.65 o -4 5 0 726.14 701.19 24.67 o -3 5 0 3584.19 3789.47 74.58 o -2 5 0 541.10 496.28 49.86 o -1 5 0 5057.93 4683.11 90.30 o 0 5 0 246.89 237.07 14.06 o 1 5 0 2127.31 2157.90 64.34 o 2 5 0 138.53 127.74 10.55 o 3 5 0 5466.77 4949.44 134.77 o 4 5 0 111.93 122.23 12.42 o 5 5 0 1651.00 1655.52 54.49 o -5 6 0 1362.90 1428.56 34.98 o -4 6 0 220.79 214.74 11.89 o -3 6 0 4892.58 4790.54 94.22 o -2 6 0 1549.52 1547.58 35.88 o -1 6 0 1447.87 1409.43 38.97 o 0 6 0 650.46 660.47 27.77 o 1 6 0 2257.97 2042.94 63.75 o 2 6 0 4945.24 4847.84 134.77 o 3 6 0 618.81 619.81 26.95 o 4 6 0 1410.57 1471.88 50.27 o -5 7 0 606.22 614.99 20.27 o -4 7 0 2599.94 2585.35 70.08 o -3 7 0 2.66 9.25 7.68 o -2 7 0 2467.93 2377.72 89.24 o -1 7 0 106.92 102.66 11.60 o 0 7 0 4089.75 4489.36 128.44 o 1 7 0 943.14 1029.38 39.61 o 2 7 0 2236.85 2153.68 68.67 o 3 7 0 252.24 275.51 17.46 o -4 8 0 597.33 570.85 19.70 o -3 8 0 532.63 475.04 17.07 o -2 8 0 1640.02 1551.72 84.43 o -1 8 0 1232.13 1201.65 43.13 o 0 8 0 143.19 188.44 15.94 o 1 8 0 2237.36 2546.15 80.86 o 2 8 0 269.51 244.81 19.10 o -1 9 0 1604.13 2004.03 70.08 o 0 9 0 467.90 455.39 25.20 o -1 -9 1 1332.68 1395.94 52.03 o 0 -9 1 288.23 324.61 20.27 o 1 -9 1 1044.19 1270.08 48.28 o 2 -9 1 546.99 563.44 28.95 o -1 -8 1 1644.07 1778.92 60.23 o 0 -8 1 14.82 41.95 12.19 o 1 -8 1 2530.98 2918.80 90.47 o 2 -8 1 1489.64 1488.29 52.73 o 3 -8 1 922.15 896.35 43.30 o 4 -8 1 543.82 518.02 17.90 o -4 -7 1 1268.97 1108.83 40.90 o -3 -7 1 450.21 439.10 23.09 o -2 -7 1 1435.17 1527.20 51.91 o -1 -7 1 1406.85 1394.42 47.81 o 0 -7 1 4222.63 4290.73 120.82 o 1 -7 1 1.06 3.98 8.09 o 2 -7 1 2270.60 2205.72 58.07 o 3 -7 1 62.90 52.82 11.43 o 4 -7 1 1546.09 1581.11 37.90 o 5 -7 1 105.24 84.02 10.83 o -5 -6 1 102.03 103.36 14.65 o -4 -6 1 1518.64 1295.05 44.65 o -3 -6 1 421.16 435.71 20.39 o -2 -6 1 5558.91 5767.06 157.97 o -1 -6 1 2786.45 2938.49 85.66 o 0 -6 1 1016.92 932.42 76.41 o 1 -6 1 845.68 701.84 26.48 o 2 -6 1 1823.31 1767.65 74.71 o 3 -6 1 2237.66 2231.20 48.14 o 4 -6 1 812.26 799.59 21.90 o 5 -6 1 1560.67 1525.52 97.32 o -5 -5 1 978.25 1058.21 40.20 o -4 -5 1 212.20 191.60 13.59 o -3 -5 1 4087.57 3872.25 107.23 o -2 -5 1 671.44 589.69 22.62 o -1 -5 1 3664.21 3410.76 95.51 o 0 -5 1 143.86 131.32 9.96 o 1 -5 1 4694.20 4460.25 68.81 o 2 -5 1 7.49 11.73 5.57 o 3 -5 1 5657.48 5928.43 111.96 o 4 -5 1 1412.34 1401.79 31.94 o 5 -5 1 1292.31 1350.76 31.58 o 6 -5 1 441.16 365.63 19.92 o -6 -4 1 4.02 22.15 8.44 o -5 -4 1 3238.99 3453.89 97.62 o -4 -4 1 2198.06 2194.35 64.22 o -3 -4 1 2539.98 2576.50 73.71 o -2 -4 1 1290.13 1224.38 37.85 o -1 -4 1 2873.21 2945.76 82.38 o 0 -4 1 3243.18 2984.10 56.89 o 1 -4 1 1813.49 1693.77 28.38 o 2 -4 1 3697.87 3749.47 57.23 o 3 -4 1 26.94 22.77 9.20 o 4 -4 1 1445.46 1440.11 31.31 o 5 -4 1 885.98 856.53 32.29 o 6 -4 1 2106.38 2007.32 61.99 o -6 -3 1 1454.09 1635.24 53.20 o -5 -3 1 134.30 135.47 10.55 o -4 -3 1 6690.73 7283.95 191.37 o -3 -3 1 232.08 236.84 11.13 o -2 -3 1 10001.61 9300.52 238.24 o -1 -3 1 55.81 78.63 5.74 o 0 -3 1 7887.59 7083.02 128.56 o 1 -3 1 2649.79 2618.06 73.18 o 2 -3 1 6623.09 6860.83 101.59 o 3 -3 1 579.02 604.41 16.82 o 4 -3 1 3925.35 4305.72 418.60 o 5 -3 1 1304.20 1281.22 40.78 o 6 -3 1 1156.63 1177.39 40.31 o -6 -2 1 2280.95 2255.52 67.62 o -5 -2 1 5120.47 5265.26 140.98 o -4 -2 1 750.45 736.29 25.08 o -3 -2 1 991.01 965.40 29.30 o -2 -2 1 2322.38 2201.85 59.53 o -1 -2 1 14392.71 12355.38 312.42 o 0 -2 1 1544.21 1597.61 30.33 o 1 -2 1 196.62 198.23 8.52 o 2 -2 1 3477.61 3800.10 57.04 o 3 -2 1 9785.53 9802.79 474.26 o 4 -2 1 85.14 104.03 4.75 o 5 -2 1 2892.13 2944.59 83.67 o 6 -2 1 27.00 26.37 8.32 o 7 -2 1 2163.64 1921.89 60.35 o -7 -1 1 2020.35 2065.09 64.22 o -6 -1 1 2.27 -4.57 5.86 o -5 -1 1 2671.88 2724.16 76.64 o -4 -1 1 118.57 112.85 7.85 o -3 -1 1 9866.92 8857.20 225.82 o -2 -1 1 267.79 233.20 8.67 o -1 -1 1 4945.60 5304.75 134.53 o 0 -1 1 1336.18 1452.71 26.80 o 1 -1 1 6822.09 7072.66 103.21 o 2 -1 1 7899.44 8274.17 121.45 o 3 -1 1 3498.54 3510.32 65.12 o 4 -1 1 2446.64 2484.86 54.67 o 5 -1 1 208.71 162.89 9.96 o 6 -1 1 1368.02 1215.59 39.96 o 7 -1 1 380.84 328.24 18.87 o -7 0 1 357.72 353.09 18.63 o -6 0 1 1180.02 1143.25 76.17 o -5 0 1 3281.16 3178.49 87.19 o -4 0 1 6818.69 6515.78 168.75 o -3 0 1 1179.93 1112.12 31.76 o -2 0 1 2148.79 2228.33 58.36 o -1 0 1 315.56 352.28 7.23 o 0 0 1 14334.58 12626.71 228.42 o 1 0 1 771.58 772.01 36.97 o 2 0 1 4886.12 4684.04 85.96 o 3 0 1 67.28 66.33 5.16 o 4 0 1 2672.99 2727.32 75.59 o 5 0 1 38.14 42.54 6.68 o 6 0 1 4340.93 4445.95 86.80 o 7 0 1 758.27 673.13 29.77 o -6 1 1 3878.07 3618.77 93.34 o -5 1 1 294.12 267.91 8.66 o -4 1 1 5954.43 6316.80 116.13 o -3 1 1 3672.70 4156.35 76.89 o -2 1 1 3791.13 3556.51 86.35 o -1 1 1 4297.89 4385.17 64.46 o 0 1 1 6193.61 6008.74 88.09 o 1 1 1 10667.08 9993.24 179.14 o 2 1 1 1592.27 1418.21 39.73 o 3 1 1 3188.31 3117.56 84.26 o 5 1 1 4204.75 4253.46 116.72 o 6 1 1 0.92 14.41 8.09 o -6 2 1 377.37 397.21 12.55 o -5 2 1 3520.67 3587.56 137.93 o -4 2 1 318.18 258.27 7.18 o -3 2 1 940.56 861.21 14.92 o -2 2 1 738.23 750.28 12.62 o -1 2 1 9792.84 9331.36 136.63 o 0 2 1 1676.29 1705.79 57.92 o 1 2 1 3931.74 3625.10 95.16 o 2 2 1 1085.47 1140.47 33.52 o 3 2 1 8277.90 8422.08 217.74 o 4 2 1 3243.56 3057.20 85.43 o 5 2 1 945.74 991.18 35.04 o 6 2 1 566.42 631.29 27.19 o -6 3 1 291.03 257.88 39.61 o -5 3 1 3737.42 3697.48 71.84 o -4 3 1 478.43 460.97 14.41 o -3 3 1 3202.86 3178.93 61.00 o -2 3 1 4791.13 4918.38 91.48 o -1 3 1 5789.53 5651.91 104.57 o 0 3 1 4969.27 5164.67 347.46 o 1 3 1 1505.23 1296.80 38.67 o 2 3 1 4281.42 3832.29 102.77 o 3 3 1 171.82 148.59 9.38 o 4 3 1 2325.90 2464.94 72.42 o 5 3 1 20.79 12.89 7.85 o 6 3 1 1957.29 2334.86 73.59 o -6 4 1 1720.28 1848.54 180.12 o -5 4 1 313.73 336.37 22.27 o -4 4 1 5698.11 6068.62 114.51 o -3 4 1 283.36 238.95 8.45 o -2 4 1 4435.80 4439.95 84.48 o -1 4 1 381.37 375.90 46.52 o 0 4 1 7258.33 6996.51 130.72 o 1 4 1 996.19 858.05 29.53 o 2 4 1 4089.86 3944.32 107.81 o 3 4 1 783.30 749.65 27.66 o 4 4 1 1631.37 1510.44 48.40 o 5 4 1 1628.99 1509.62 49.69 o -6 5 1 2275.59 2291.33 49.72 o -5 5 1 1416.50 1376.01 53.79 o -4 5 1 339.87 310.89 11.31 o -3 5 1 1310.05 1280.92 65.80 o -2 5 1 1294.59 1196.16 63.40 o -1 5 1 5230.60 5492.11 227.46 o 0 5 1 609.61 646.22 29.18 o 1 5 1 2866.96 3304.94 95.27 o 2 5 1 48.15 44.41 8.67 o 3 5 1 3322.69 3123.53 90.00 o 4 5 1 94.87 100.20 13.01 o 5 5 1 3032.67 3017.83 90.82 o -5 6 1 922.05 958.56 28.95 o -4 6 1 2.41 3.68 6.38 o -3 6 1 5074.41 4946.33 178.89 o -2 6 1 635.70 562.59 17.51 o -1 6 1 2428.15 2452.96 52.45 o 0 6 1 832.41 833.44 33.28 o 1 6 1 2350.01 2450.76 75.12 o 2 6 1 1486.81 1430.16 47.93 o 3 6 1 722.99 675.94 29.53 o 4 6 1 2064.91 2088.29 67.38 o -4 7 1 1452.83 1538.73 41.48 o -3 7 1 684.28 632.14 20.19 o -2 7 1 4250.01 4211.85 224.83 o -1 7 1 4.62 -15.35 15.35 o 0 7 1 2337.59 2625.83 81.80 o 1 7 1 86.95 110.39 13.83 o 2 7 1 2800.95 2848.14 87.42 o 3 7 1 643.60 629.07 29.06 o -3 8 1 1476.91 1283.52 34.40 o -2 8 1 604.58 523.80 75.76 o -1 8 1 276.35 312.19 21.09 o 0 8 1 1496.43 1781.49 61.99 o 1 8 1 2477.59 2486.38 80.04 o 2 8 1 20.15 54.38 14.18 o -1 -9 2 792.07 805.32 34.10 o 0 -9 2 632.29 568.48 26.48 o 1 -9 2 946.84 974.30 38.67 o 2 -9 2 955.62 894.73 37.97 o 3 -9 2 1258.04 1145.98 45.23 o -3 -8 2 2391.73 2320.23 51.58 o -2 -8 2 1.35 11.37 9.26 o -1 -8 2 1374.65 1496.73 51.91 o 0 -8 2 71.78 85.43 11.13 o 1 -8 2 3825.93 3833.46 110.86 o 2 -8 2 571.79 485.39 24.61 o 3 -8 2 1745.49 1722.78 58.95 o 4 -8 2 519.34 532.17 22.21 o -4 -7 2 864.69 781.07 70.37 o -3 -7 2 1511.66 1431.03 41.54 o -2 -7 2 1167.15 1113.49 27.39 o -1 -7 2 498.45 480.69 25.08 o 0 -7 2 2258.94 2156.96 66.09 o 1 -7 2 846.36 806.02 30.82 o 2 -7 2 2709.42 2763.88 82.50 o 3 -7 2 40.04 33.29 16.11 o 4 -7 2 1342.51 1393.49 33.43 o 5 -7 2 48.99 33.87 12.54 o -5 -6 2 18.44 16.41 9.96 o -4 -6 2 1946.95 1968.17 62.46 o -3 -6 2 33.09 33.28 7.38 o -2 -6 2 2570.63 2580.91 70.49 o -1 -6 2 77.97 73.34 12.42 o 0 -6 2 7665.24 7552.23 140.04 o 1 -6 2 478.21 472.85 20.27 o 2 -6 2 2467.21 2441.86 51.16 o 3 -6 2 1186.75 1167.43 27.71 o 4 -6 2 3574.12 3546.42 71.65 o 5 -6 2 2367.42 2284.47 71.25 o -5 -5 2 1636.56 1632.67 53.20 o -4 -5 2 457.98 454.22 20.63 o -3 -5 2 917.18 887.00 30.70 o -2 -5 2 1825.14 1659.15 50.27 o -1 -5 2 7394.53 7298.15 135.34 o 0 -5 2 104.24 96.17 13.01 o 1 -5 2 3706.48 3580.46 196.64 o 2 -5 2 351.53 334.22 15.47 o 3 -5 2 6906.22 6914.11 129.59 o 4 -5 2 239.16 233.91 16.23 o 5 -5 2 1827.47 1873.25 59.30 o 6 -5 2 240.74 127.62 12.30 o -6 -4 2 0.67 40.66 9.96 o -5 -4 2 1617.70 1635.24 50.98 o -4 -4 2 572.12 571.29 22.62 o -3 -4 2 5726.11 5154.87 136.64 o -2 -4 2 3590.80 3510.96 95.39 o -1 -4 2 5204.02 5143.48 96.08 o 0 -4 2 677.09 607.85 14.48 o 1 -4 2 8818.14 9014.11 163.19 o 2 -4 2 7459.41 7541.63 182.88 o 3 -4 2 237.50 229.38 8.20 o 4 -4 2 3022.14 3216.77 70.72 o 5 -4 2 870.33 913.36 32.70 o 6 -4 2 2780.62 2567.47 77.23 o -6 -3 2 1123.52 1314.15 44.30 o -5 -3 2 1530.47 1670.75 51.45 o -4 -3 2 3477.06 3461.97 93.98 o -3 -3 2 96.05 85.31 6.21 o -2 -3 2 8561.55 7943.71 204.02 o -1 -3 2 1038.52 944.58 20.17 o 0 -3 2 2365.86 2064.79 39.52 o 1 -3 2 675.44 819.82 17.17 o 2 -3 2 10892.16 11255.42 195.55 o 3 -3 2 487.75 478.44 19.73 o 4 -3 2 3069.61 3283.38 101.66 o 5 -3 2 127.55 131.49 9.73 o 6 -3 2 2698.64 2626.07 77.81 o -6 -2 2 4230.19 4226.74 116.02 o -5 -2 2 1155.95 1191.22 37.85 o -4 -2 2 1373.54 1370.16 40.43 o -3 -2 2 715.57 610.78 19.34 o -2 -2 2 11318.31 9750.87 175.59 o -1 -2 2 11059.32 9503.88 170.65 o 0 -2 2 10513.63 9978.02 178.56 o 1 -2 2 11582.46 12149.28 217.19 o 2 -2 2 1530.48 1637.20 26.00 o 3 -2 2 9610.52 10622.56 156.75 o 4 -2 2 538.73 527.76 12.74 o 5 -2 2 5851.64 6222.34 166.64 o 6 -2 2 283.03 219.14 12.89 o -7 -1 2 1709.13 1712.24 58.01 o -6 -1 2 317.26 341.95 16.88 o -5 -1 2 1193.45 1219.69 38.09 o -4 -1 2 14.24 16.17 4.10 o -3 -1 2 7180.13 6338.71 162.42 o -2 -1 2 322.12 392.04 9.17 o -1 -1 2 13263.67 10978.15 195.75 o 0 -1 2 141.32 189.64 4.56 o 1 -1 2 3487.41 3932.09 149.53 o 2 -1 2 5056.85 5276.69 116.47 o 3 -1 2 8621.92 8979.84 132.76 o 4 -1 2 1577.12 1547.94 45.82 o 5 -1 2 1018.01 954.38 32.58 o 6 -1 2 2026.51 1789.58 56.13 o -6 0 2 360.94 390.52 21.39 o -5 0 2 2525.79 2585.34 136.35 o -4 0 2 2000.08 1882.87 37.61 o -3 0 2 9106.37 9631.71 359.47 o -2 0 2 11435.37 11534.94 427.56 o -1 0 2 402.42 456.08 9.11 o 0 0 2 2652.49 2646.92 39.25 o 1 0 2 2620.25 2707.48 50.22 o 2 0 2 16367.12 15072.79 270.14 o 3 0 2 24.04 30.53 3.38 o 4 0 2 1820.91 1686.69 49.69 o 5 0 2 15.85 17.20 10.96 o 6 0 2 3463.37 3515.06 100.20 o -6 1 2 2491.04 2405.64 69.38 o -5 1 2 1.86 9.31 4.05 o -4 1 2 6429.97 6408.62 96.26 o -3 1 2 1840.96 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