#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010791.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_2010791_Fobs loop_ _publ_author_name 'Drew, Michael G. B.' 'Hudson, Michael J.' 'Iveson, Peter B.' 'Madic, Charles' _publ_section_title ; [Sm(NO~3~)~3~(TPTZ)(H~2~O)]·2H~2~O [TPTZ is 2,4,6-tris(2-pyridyl)-1,3,5-triazine] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 434 _journal_page_last 435 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.219 _cell_angle_beta 102.680 _cell_angle_gamma 94.734 _cell_length_a 9.5920 _cell_length_b 11.9890 _cell_length_c 12.5740 _exptl_crystal_F_000 694.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file bm1386Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.82 _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 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92.37 o -7 2 0 203.70 156.23 6.00 o -6 2 0 8379.55 9048.97 227.04 o -4 2 0 1299.53 1202.74 30.72 o -3 2 0 3087.94 2889.13 72.49 o 0 2 0 3328.00 3346.78 59.34 o 1 2 0 4683.25 4773.41 119.73 o 2 2 0 1702.31 1614.21 41.14 o 3 2 0 5838.66 6220.65 110.57 o 4 2 0 406.56 399.69 7.89 o 5 2 0 871.45 821.36 22.09 o 6 2 0 52.65 42.50 3.05 o 7 2 0 5441.63 5503.98 139.19 o 8 2 0 839.02 824.94 16.41 o 9 2 0 1563.13 1523.94 28.93 o 10 2 0 289.67 283.85 8.63 o -11 3 0 1137.22 1286.49 34.19 o -10 3 0 585.65 595.37 17.25 o -9 3 0 1160.52 1178.75 31.04 o -8 3 0 1077.06 970.55 25.78 o -7 3 0 2376.83 2248.93 57.34 o -6 3 0 5294.21 5050.21 126.99 o -5 3 0 737.08 666.18 17.25 o -4 3 0 9077.27 8742.81 218.83 o -3 3 0 452.51 356.55 7.89 o -1 3 0 742.71 698.58 12.52 o 0 3 0 2855.94 3120.37 55.44 o 1 3 0 142.39 149.40 3.26 o 2 3 0 6276.76 5904.19 105.00 o 3 3 0 1126.53 1033.67 26.72 o 4 3 0 5058.85 5156.47 130.04 o 5 3 0 1811.59 1785.39 46.40 o 7 3 0 5032.96 5329.75 134.98 o 8 3 0 711.81 680.28 20.31 o -10 4 0 214.48 225.15 6.10 o -9 4 0 2305.67 2353.41 60.28 o -7 4 0 2276.50 2270.71 57.55 o -6 4 0 36.55 56.08 2.53 o -2 4 0 612.15 467.55 10.84 o -1 4 0 12086.79 13607.86 340.66 o 1 4 0 10822.11 11133.99 279.01 o 2 4 0 7067.13 7138.39 179.38 o 3 4 0 2318.56 2335.63 59.44 o 5 4 0 148.34 129.72 6.52 o 6 4 0 6970.37 7115.03 179.59 o 8 4 0 1454.67 1455.45 27.35 o 9 4 0 92.78 70.49 6.94 o 10 4 0 1388.90 1435.78 39.35 o -11 5 0 0.61 0.84 5.58 o -10 5 0 1019.78 1028.94 19.36 o -9 5 0 423.71 448.40 12.31 o -2 5 0 2155.01 1929.00 48.61 o -1 5 0 3137.42 3198.02 80.48 o 1 5 0 18075.50 18589.79 465.55 o 2 5 0 55.66 67.65 3.79 o 4 5 0 16.78 6.63 4.21 o 5 5 0 6966.19 7147.12 127.41 o 6 5 0 530.79 484.91 10.31 o 7 5 0 578.54 572.96 17.36 o 8 5 0 619.37 591.69 12.84 o -3 6 0 21.31 18.31 1.47 o -1 6 0 1667.78 1785.91 45.66 o 0 6 0 12399.72 11903.90 298.48 o 1 6 0 1775.83 1644.93 29.77 o 2 6 0 1885.92 1824.42 46.92 o 3 6 0 2996.48 3096.91 55.76 o 4 6 0 1317.98 1329.20 35.03 o 5 6 0 1509.23 1374.02 25.99 o 6 6 0 442.87 408.73 9.47 o 7 6 0 1085.63 1063.87 20.83 o 8 6 0 397.61 323.41 9.15 o -9 7 0 1308.26 1535.94 38.19 o -7 7 0 2111.04 2215.58 56.50 o -6 7 0 1735.41 1599.90 41.03 o -5 7 0 4166.92 4413.70 109.52 o -4 7 0 1097.51 922.15 23.46 o -3 7 0 1904.02 1676.28 42.40 o -2 7 0 3269.52 3095.33 78.06 o -1 7 0 1726.09 1729.20 44.29 o 0 7 0 2915.73 2828.63 71.65 o 1 7 0 16.94 13.26 3.79 o 2 7 0 3515.70 3453.99 62.07 o 3 7 0 769.13 726.15 14.31 o 4 7 0 2884.81 2940.57 53.34 o 5 7 0 14.90 24.72 6.10 o 6 7 0 1635.75 1661.77 31.25 o 7 7 0 2.64 17.57 8.52 o -6 8 0 939.25 1033.04 25.99 o -2 8 0 428.00 426.20 11.89 o -1 8 0 4801.09 5399.40 136.03 o 1 8 0 3391.06 3367.40 85.53 o 2 8 0 30.62 12.31 3.37 o 3 8 0 3271.99 3121.32 56.50 o 4 8 0 194.97 162.44 6.10 o 5 8 0 1852.40 1875.02 35.03 o 6 8 0 174.07 167.91 7.68 o 7 8 0 1262.72 1244.72 24.72 o -5 9 0 352.96 344.56 8.00 o -3 9 0 315.15 353.18 10.42 o -1 9 0 112.54 112.68 5.89 o 0 9 0 1696.41 1564.66 28.62 o 1 9 0 1149.55 1199.16 22.30 o 2 9 0 1567.93 1558.77 29.04 o 3 9 0 1876.27 1883.12 34.93 o 4 9 0 2530.63 2594.12 47.66 o 5 9 0 815.48 888.48 18.31 o 6 9 0 321.46 305.95 10.42 o -5 10 0 3377.67 2958.88 75.01 o -2 10 0 1252.38 1339.93 24.72 o -1 10 0 1917.13 2105.11 38.30 o 0 10 0 746.17 708.26 19.78 o 1 10 0 137.10 116.26 4.73 o 2 10 0 2834.32 2869.24 52.29 o 3 10 0 71.70 68.28 6.31 o 4 10 0 1871.12 2061.87 38.72 o 5 10 0 4.99 7.58 10.10 o -5 11 0 1098.79 1005.48 25.25 o -4 11 0 376.61 292.58 8.63 o -2 11 0 74.02 82.90 4.42 o -1 11 0 941.37 946.56 18.31 o 0 11 0 151.02 113.31 5.05 o 1 11 0 1830.02 1826.00 33.88 o 2 11 0 85.63 78.49 6.21 o 3 11 0 883.99 1000.11 20.20 o 4 11 0 496.04 512.15 13.15 o -5 12 0 18.33 17.04 0.63 o -3 12 0 182.82 166.76 5.58 o -2 12 0 1197.48 1298.06 24.41 o -1 12 0 862.24 921.73 18.31 o 0 12 0 707.79 688.27 14.41 o 1 12 0 711.25 752.77 15.78 o 2 12 0 338.89 346.45 9.89 o -4 13 0 832.55 636.30 17.46 o -3 13 0 275.69 219.46 9.15 o -2 13 0 779.89 767.92 15.68 o -1 13 0 112.24 91.43 6.63 o 0 13 0 1028.00 1016.21 28.93 o -1 -13 1 821.41 925.52 18.94 o 0 -13 1 111.32 101.53 6.21 o 1 -13 1 879.84 981.59 19.46 o 2 -13 1 37.85 34.30 4.84 o 3 -13 1 883.55 763.39 20.94 o -3 -12 1 69.09 65.44 7.79 o -2 -12 1 1547.41 1787.17 33.77 o -1 -12 1 409.11 440.51 10.52 o 0 -12 1 270.75 255.66 10.10 o 1 -12 1 664.65 723.52 14.41 o 2 -12 1 576.97 466.70 11.89 o 3 -12 1 1208.66 1119.42 29.25 o 4 -12 1 42.54 42.82 3.47 o -5 -11 1 686.87 777.91 17.99 o -4 -11 1 986.48 900.79 22.62 o -3 -11 1 235.71 251.55 8.21 o -2 -11 1 2032.39 2283.44 59.44 o -1 -11 1 245.61 232.83 9.47 o 0 -11 1 1526.84 1380.96 25.67 o 1 -11 1 21.29 23.67 5.16 o 2 -11 1 2251.45 2389.07 43.35 o 3 -11 1 410.96 367.91 10.94 o 5 -11 1 292.23 248.40 5.68 o -6 -10 1 43.89 33.25 9.36 o -5 -10 1 1256.99 1393.27 27.25 o -4 -10 1 14.57 17.36 7.36 o -3 -10 1 3038.65 3202.96 58.18 o -2 -10 1 251.89 246.92 9.68 o -1 -10 1 1537.15 1415.79 37.24 o 0 -10 1 1335.50 1197.38 22.20 o 1 -10 1 2778.45 2918.27 74.28 o 2 -10 1 1460.05 1456.08 37.56 o 3 -10 1 1237.08 1238.83 22.73 o 5 -10 1 1856.14 1639.88 41.24 o -7 -9 1 133.27 105.63 8.42 o -6 -9 1 1340.53 1446.93 27.99 o -5 -9 1 571.95 578.54 13.15 o -4 -9 1 1849.20 1978.55 36.72 o -3 -9 1 1531.29 1405.90 37.24 o -2 -9 1 962.18 965.18 18.41 o -1 -9 1 3238.87 2870.40 73.12 o 0 -9 1 879.43 705.74 19.15 o 1 -9 1 3559.82 3960.57 100.05 o 2 -9 1 1712.63 1794.64 45.87 o 3 -9 1 1914.68 1877.44 47.76 o 5 -9 1 3267.49 3116.27 76.91 o -8 -8 1 879.62 841.98 18.20 o -7 -8 1 717.08 674.60 21.46 o -6 -8 1 1981.95 1982.65 37.14 o -5 -8 1 208.10 207.37 6.94 o -4 -8 1 1641.15 1682.18 31.35 o -3 -8 1 794.79 767.18 21.36 o -2 -8 1 4106.07 3997.71 101.32 o -1 -8 1 75.80 73.23 4.31 o 0 -8 1 3634.35 3223.37 81.54 o 1 -8 1 81.06 82.27 4.10 o 2 -8 1 3522.03 3298.07 82.38 o -8 -7 1 129.69 91.53 9.05 o -7 -7 1 2349.60 2388.44 44.08 o -6 -7 1 154.79 140.66 6.31 o -5 -7 1 788.46 769.07 15.36 o -4 -7 1 258.75 213.26 5.79 o -3 -7 1 4672.07 4770.25 85.32 o -2 -7 1 541.86 511.42 14.20 o -1 -7 1 3881.47 3590.45 90.69 o 0 -7 1 49.50 41.98 2.10 o 1 -7 1 4480.87 4074.19 102.16 o 2 -7 1 1238.53 1444.93 37.14 o 6 -7 1 1511.12 1663.87 41.98 o 9 -7 1 92.13 66.91 0.95 o -9 -6 1 22.24 21.57 9.57 o -8 -6 1 2201.98 2129.73 39.66 o -7 -6 1 45.26 30.30 6.73 o -6 -6 1 695.46 634.20 13.15 o -5 -6 1 328.77 334.98 8.00 o -4 -6 1 3483.67 3488.39 88.80 o -3 -6 1 1837.46 1655.35 42.71 o -2 -6 1 1067.34 1010.95 26.41 o -1 -6 1 1927.53 1714.27 43.77 o 0 -6 1 32.58 56.29 2.74 o 1 -6 1 9227.71 10376.38 260.08 o 2 -6 1 376.17 396.64 10.52 o -9 -5 1 1567.48 1479.76 28.51 o -8 -5 1 1014.41 997.80 19.78 o -7 -5 1 498.12 538.14 16.31 o -6 -5 1 1644.06 1776.76 46.08 o -5 -5 1 1264.29 1194.22 31.56 o -4 -5 1 3062.80 3078.40 78.38 o -3 -5 1 224.56 223.25 7.15 o -2 -5 1 11815.72 10721.99 269.02 o -1 -5 1 6267.59 6133.54 154.03 o 0 -5 1 4780.62 4132.16 103.84 o 1 -5 1 468.01 397.27 10.52 o 2 -5 1 9812.70 10674.12 267.12 o 3 -5 1 2592.38 1664.82 42.61 o 7 -5 1 2114.51 1806.85 45.66 o 8 -5 1 1521.55 1467.03 37.45 o 9 -5 1 901.41 863.87 22.73 o 10 -5 1 270.40 276.59 8.94 o 11 -5 1 1284.78 1302.48 34.30 o -10 -4 1 176.73 154.13 10.84 o -9 -4 1 1381.70 1343.93 36.61 o -8 -4 1 16.92 9.47 7.58 o -7 -4 1 4037.68 3954.68 100.68 o -6 -4 1 576.33 666.71 18.52 o -5 -4 1 4904.39 5080.09 128.46 o -4 -4 1 24.26 70.28 4.42 o -3 -4 1 4696.47 4468.30 79.75 o -2 -4 1 8233.31 8280.74 207.79 o -1 -4 1 5188.81 5191.19 130.35 o 0 -4 1 13957.27 14496.76 362.76 o 1 -4 1 4247.71 3881.35 97.42 o 2 -4 1 1844.30 1448.30 36.30 o 5 -4 1 103.42 114.47 3.68 o 7 -4 1 67.83 43.56 2.95 o 8 -4 1 2560.55 2572.45 65.33 o 9 -4 1 1.10 3.58 3.16 o 10 -4 1 1910.74 1936.99 50.18 o 11 -4 1 89.63 82.59 6.63 o -10 -3 1 1147.03 1111.00 22.20 o -9 -3 1 178.93 146.34 5.79 o -8 -3 1 3428.16 3562.88 91.11 o -7 -3 1 1403.32 1481.33 38.72 o -6 -3 1 1222.41 1111.32 20.94 o -5 -3 1 3143.87 3294.70 83.64 o -4 -3 1 1447.03 1373.71 25.04 o -3 -3 1 3800.48 3364.77 85.01 o -1 -3 1 80555.11 94074.05 2352.88 o 0 -3 1 8731.56 8236.66 145.92 o 1 -3 1 72.96 65.86 2.10 o 3 -3 1 8014.44 6968.90 174.12 o 4 -3 1 762.68 968.97 24.62 o 6 -3 1 643.17 635.88 16.94 o 8 -3 1 1470.08 1597.48 41.35 o 10 -3 1 1760.26 1780.02 46.40 o 11 -3 1 526.89 506.47 16.20 o -11 -2 1 449.77 453.03 16.31 o -10 -2 1 949.57 907.00 25.99 o -9 -2 1 612.87 595.69 18.52 o -8 -2 1 2686.73 2798.33 71.75 o -7 -2 1 572.16 534.25 10.73 o -6 -2 1 3197.32 3311.12 59.65 o -5 -2 1 145.37 154.76 4.00 o -4 -2 1 3422.37 3089.55 55.23 o -2 -2 1 7673.21 7632.66 191.27 o -1 -2 1 1088.36 995.06 25.25 o 0 -2 1 21809.36 22178.87 554.87 o 1 -2 1 3871.39 4145.63 103.84 o 2 -2 1 24138.05 26223.29 655.76 o 3 -2 1 2860.54 2939.94 73.86 o 4 -2 1 9149.05 10492.32 186.01 o 8 -2 1 124.93 122.04 6.52 o 9 -2 1 3548.23 3425.69 87.22 o 10 -2 1 2.27 4.73 4.73 o 11 -2 1 920.57 957.50 27.04 o -11 -1 1 847.38 864.92 25.57 o -10 -1 1 51.94 23.78 7.26 o -9 -1 1 1648.78 1678.39 44.08 o -8 -1 1 8.70 6.31 4.42 o -7 -1 1 3680.98 3640.84 65.33 o -6 -1 1 570.49 515.84 10.31 o -5 -1 1 2581.70 2280.08 58.29 o 3 -1 1 3495.65 3741.63 66.60 o 4 -1 1 11935.59 13679.29 342.66 o 5 -1 1 10.95 3.79 2.84 o 6 -1 1 6433.96 6878.10 172.96 o 7 -1 1 103.94 114.78 3.89 o 8 -1 1 1995.75 2028.31 52.60 o 9 -1 1 63.08 50.61 6.00 o 10 -1 1 1314.81 1408.00 26.62 o 11 -1 1 152.22 159.81 9.57 o -11 0 1 77.73 49.45 8.84 o -10 0 1 1216.75 1262.61 24.41 o -9 0 1 588.87 596.32 12.41 o -8 0 1 2601.68 2758.67 49.87 o -7 0 1 2377.32 2584.02 66.07 o -6 0 1 2084.46 2143.73 54.81 o -5 0 1 8628.41 9435.19 236.72 o -4 0 1 7821.75 8391.21 210.42 o -2 0 1 1598.72 1878.39 33.46 o 5 0 1 1019.18 893.74 23.78 o 6 0 1 1495.36 1824.63 46.82 o 7 0 1 2191.44 2545.62 65.02 o 8 0 1 1482.55 1462.40 38.40 o 9 0 1 1428.41 1515.00 40.19 o 10 0 1 222.62 284.06 8.00 o -11 1 1 263.51 260.60 11.05 o -10 1 1 1682.25 1659.03 31.04 o -9 1 1 566.66 535.30 15.89 o -8 1 1 1956.16 2107.64 38.40 o -7 1 1 886.47 952.35 25.14 o -6 1 1 11441.27 11649.30 292.16 o -5 1 1 501.77 522.15 14.10 o -4 1 1 8684.68 9005.10 225.78 o -2 1 1 16501.71 18014.51 450.71 o -1 1 1 1374.88 988.22 24.83 o 0 1 1 5828.80 5647.06 141.51 o 1 1 1 14.66 12.84 0.95 o 4 1 1 938.23 883.22 22.94 o 5 1 1 2668.78 2899.12 73.75 o 9 1 1 1994.21 2020.74 37.35 o 10 1 1 290.99 256.60 8.10 o -11 2 1 1087.11 1171.18 31.98 o -10 2 1 5.60 3.89 4.52 o -9 2 1 2422.18 2705.12 49.03 o -5 2 1 5442.77 5650.85 141.93 o -4 2 1 970.53 990.54 25.36 o -3 2 1 6693.31 6752.69 168.96 o -2 2 1 2800.18 2896.60 51.45 o -1 2 1 88.97 140.45 3.89 o 0 2 1 3669.82 4068.93 102.16 o 1 2 1 1322.01 1749.72 42.50 o 4 2 1 3202.18 2908.17 71.75 o 5 2 1 2.50 2.53 3.47 o 6 2 1 3385.64 3298.49 83.85 o 7 2 1 311.47 275.44 9.47 o 8 2 1 3508.78 3603.49 65.12 o 9 2 1 406.04 412.52 13.89 o 10 2 1 750.02 812.52 17.25 o -11 3 1 165.42 125.30 5.79 o -10 3 1 1135.68 1163.71 30.93 o -9 3 1 519.08 577.17 11.57 o -8 3 1 311.46 195.06 7.26 o -7 3 1 1007.12 913.73 23.99 o -3 3 1 13927.38 16103.19 403.05 o -2 3 1 1376.48 1509.00 38.19 o 0 3 1 20.87 14.83 1.79 o 1 3 1 8075.32 8366.17 209.89 o 3 3 1 7211.75 7537.65 189.48 o 4 3 1 1542.57 1678.70 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