#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212225.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_2212225_Fobs loop_ _publ_author_name 'Li, Wen-Ge' 'Pan, Zhao-Rui' 'Wang, Zuo-Wei' 'Li, Yi-Zhi' 'Zheng, He-Gen' _publ_section_title ; Poly[tris[\m~2~-3-(3-pyridyl)acrylato]samarium(III)] ; _journal_coeditor_code HK2173 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m351 _journal_page_last m352 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.814 _cell_angle_beta 90.354 _cell_angle_gamma 95.088 _cell_length_a 6.2302 _cell_length_b 12.7120 _cell_length_c 15.6500 _exptl_crystal_F_000 586.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hk2173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50328am P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.73 _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 0.92 31.58 17.52 o 2 0 0 13219.08 11629.02 82.99 o 3 0 0 142.05 134.17 65.24 o 4 0 0 3687.73 3672.71 112.03 o 5 0 0 348.02 335.64 3.69 o 6 0 0 5665.32 5131.93 35.73 o -6 1 0 2890.78 2820.00 148.00 o -5 1 0 14.18 41.26 49.33 o -4 1 0 2808.70 2643.19 33.20 o -3 1 0 408.80 481.57 123.33 o -2 1 0 3835.66 4450.73 105.58 o -1 1 0 93.31 158.47 39.19 o 0 1 0 17691.99 17031.13 145.00 o 1 1 0 859.45 857.09 71.69 o 2 1 0 3100.61 3469.39 111.11 o 3 1 0 199.37 280.55 88.98 o 4 1 0 3342.33 3116.23 32.50 o 5 1 0 496.27 502.77 153.30 o 6 1 0 840.36 1238.15 130.94 o -7 2 0 29.29 81.61 107.19 o -6 2 0 1319.12 1499.79 36.88 o -5 2 0 5.92 6.68 11.18 o -4 2 0 5534.54 5613.89 73.69 o -3 2 0 2647.53 2549.58 171.51 o -2 2 0 9277.56 8135.28 125.17 o -1 2 0 1546.92 1357.63 32.13 o 0 2 0 21461.58 20551.51 286.77 o 1 2 0 13244.58 12240.14 11.07 o 2 2 0 7344.26 6877.23 122.87 o 3 2 0 3848.63 3777.60 76.30 o 4 2 0 1947.58 1862.41 19.36 o 5 2 0 974.39 964.97 9.22 o 6 2 0 1058.39 926.02 155.14 o -7 3 0 1.75 11.76 73.31 o -6 3 0 1673.01 1509.01 35.50 o -5 3 0 543.25 548.42 52.44 o -4 3 0 8512.37 7834.07 72.73 o -3 3 0 252.58 289.40 55.18 o -2 3 0 3341.30 3407.68 85.29 o -1 3 0 104.69 169.52 67.64 o 0 3 0 2814.57 2739.80 50.37 o 1 3 0 20199.28 20516.19 100.05 o 2 3 0 12306.28 12104.37 146.61 o 3 3 0 1827.20 2016.63 69.62 o 4 3 0 5264.02 5354.62 129.55 o 5 3 0 723.20 743.90 148.46 o 6 3 0 184.88 309.13 100.74 o -7 4 0 36.65 185.11 100.28 o -6 4 0 861.55 1051.65 37.58 o -5 4 0 899.15 1097.64 133.24 o -4 4 0 4058.39 4111.67 96.63 o -3 4 0 2275.58 2060.25 52.48 o -2 4 0 2760.41 2869.36 98.95 o -1 4 0 2871.56 2679.28 79.52 o 0 4 0 2492.96 2266.87 48.18 o 1 4 0 19572.33 17965.67 23.97 o 2 4 0 3597.75 3630.99 73.54 o 3 4 0 3718.64 3408.53 76.07 o 4 4 0 2001.64 1741.61 56.71 o 5 4 0 663.17 618.27 5.07 o 6 4 0 280.20 351.32 89.90 o -7 5 0 51.60 56.25 26.74 o -6 5 0 1017.94 1148.93 59.24 o -5 5 0 1640.89 1748.05 117.91 o -4 5 0 2222.99 2022.59 56.82 o -3 5 0 1882.07 2026.27 40.46 o -2 5 0 1964.68 1970.34 70.62 o -1 5 0 1308.10 1228.15 48.05 o 0 5 0 4336.54 4732.89 52.97 o 1 5 0 17000.92 17566.18 153.53 o 2 5 0 288.87 401.11 140.16 o 3 5 0 1345.68 1336.58 158.37 o 4 5 0 867.89 884.98 74.69 o 5 5 0 1886.03 1812.61 65.24 o -7 6 0 566.47 526.29 93.13 o -6 6 0 571.60 519.60 17.52 o -5 6 0 1836.82 1995.00 67.20 o -4 6 0 658.38 651.40 20.38 o -3 6 0 3338.32 3037.65 102.12 o -2 6 0 1316.86 1321.82 76.34 o -1 6 0 12442.01 11604.64 55.81 o 0 6 0 2251.27 2016.05 65.97 o 1 6 0 3858.01 3781.11 94.82 o 2 6 0 27.24 30.89 93.82 o 3 6 0 1520.69 1508.78 139.70 o 4 6 0 144.91 153.07 45.41 o 5 6 0 2898.79 2685.15 62.93 o -7 7 0 367.96 362.38 7.15 o -6 7 0 532.30 635.56 133.93 o -5 7 0 767.34 1040.13 82.07 o -4 7 0 962.09 940.54 51.87 o -3 7 0 3024.67 3322.83 81.17 o -2 7 0 1591.97 1414.18 68.07 o -1 7 0 2206.24 2371.60 39.03 o 0 7 0 1561.35 1753.46 133.24 o 1 7 0 2124.19 2360.72 78.03 o 2 7 0 169.66 215.89 48.25 o 3 7 0 2697.88 2816.31 96.59 o 4 7 0 212.34 227.30 132.78 o 5 7 0 1367.06 1390.75 30.20 o 6 7 0 46.07 126.79 79.76 o -6 8 0 252.45 299.68 60.63 o -5 8 0 1226.28 1413.11 49.79 o -4 8 0 141.33 142.99 22.25 o -3 8 0 2444.87 2361.28 25.98 o -2 8 0 7.50 27.23 52.22 o -1 8 0 1951.44 2071.03 157.68 o 0 8 0 300.20 407.07 97.89 o 1 8 0 4025.06 3683.95 51.98 o 2 8 0 1129.04 1149.40 62.79 o 3 8 0 1364.91 1504.12 120.91 o 4 8 0 15.18 30.27 34.63 o 5 8 0 1128.96 1259.76 79.42 o -6 9 0 223.13 293.46 56.02 o -5 9 0 2321.71 2328.99 131.63 o -4 9 0 107.65 223.22 64.63 o -3 9 0 3014.71 3124.99 90.71 o -2 9 0 27.05 23.97 61.32 o -1 9 0 1547.90 1768.12 48.87 o 0 9 0 11.19 24.40 14.56 o 1 9 0 5938.49 5472.42 93.94 o 2 9 0 1.09 18.12 39.37 o 3 9 0 1688.67 1694.78 61.55 o 4 9 0 14.47 58.90 78.04 o 5 9 0 503.82 557.87 86.68 o -6 10 0 2.15 36.88 79.99 o -5 10 0 1220.41 1156.54 29.28 o -4 10 0 185.68 346.70 80.36 o -3 10 0 2160.84 2334.68 88.60 o -2 10 0 52.34 86.68 109.04 o -1 10 0 1696.12 1804.54 94.28 o 0 10 0 118.53 217.85 42.65 o 1 10 0 3479.71 3315.26 89.90 o 2 10 0 612.83 542.46 71.81 o 3 10 0 847.28 741.61 127.02 o 4 10 0 30.33 45.16 16.60 o 5 10 0 421.52 395.12 17.98 o -5 11 0 738.98 689.27 112.03 o -4 11 0 184.93 198.43 57.17 o -3 11 0 1184.29 1435.01 53.48 o -2 11 0 529.85 504.39 27.89 o -1 11 0 1114.20 1485.96 147.30 o 0 11 0 1008.71 1021.22 72.85 o 1 11 0 842.17 766.49 69.85 o 2 11 0 93.62 104.80 12.45 o 3 11 0 388.42 449.19 33.66 o 4 11 0 260.20 382.38 71.92 o -4 12 0 50.43 93.59 118.95 o -3 12 0 763.90 900.66 39.19 o -2 12 0 224.98 388.20 143.16 o -1 12 0 1101.71 1352.95 87.60 o 0 12 0 56.42 138.31 34.58 o 1 12 0 784.09 1159.08 159.29 o 2 12 0 322.58 304.52 49.33 o 3 12 0 493.11 506.65 22.49 o -4 13 0 240.15 265.56 26.05 o -3 13 0 143.87 192.72 158.60 o -2 13 0 600.48 585.53 48.64 o -1 13 0 572.34 586.45 56.48 o 0 13 0 125.56 190.41 44.95 o 1 13 0 351.59 451.14 114.34 o 2 13 0 458.45 553.72 112.73 o -2 14 0 409.15 418.86 56.25 o -1 14 0 364.02 427.85 105.12 o 0 14 0 500.52 574.47 135.78 o 1 14 0 303.36 282.62 92.21 o -1 -14 1 108.60 197.10 83.91 o 0 -14 1 370.22 430.85 128.63 o 1 -14 1 43.40 148.23 53.94 o 2 -14 1 707.75 785.40 33.20 o 3 -14 1 28.84 81.14 146.84 o -3 -13 1 0.61 34.58 43.80 o -2 -13 1 334.60 299.22 68.24 o -1 -13 1 180.35 260.49 156.99 o 0 -13 1 356.65 368.84 127.48 o 1 -13 1 280.72 323.19 60.40 o 2 -13 1 654.04 633.02 31.81 o 3 -13 1 52.78 182.58 118.49 o 4 -13 1 353.55 446.99 102.35 o -3 -12 1 207.91 250.06 42.08 o -2 -12 1 530.51 553.95 77.69 o -1 -12 1 29.53 49.33 3.00 o 0 -12 1 1269.65 1467.75 116.65 o 1 -12 1 79.88 210.01 87.14 o 2 -12 1 1255.23 1507.17 50.72 o 3 -12 1 435.41 565.48 148.23 o 4 -12 1 421.02 411.11 16.55 o 5 -12 1 153.00 186.96 29.74 o -4 -11 1 739.85 675.39 43.11 o -3 -11 1 1104.45 1116.24 33.20 o -2 -11 1 963.54 1075.04 93.36 o -1 -11 1 1318.43 1530.22 141.08 o 0 -11 1 1577.93 1770.89 117.34 o 1 -11 1 445.50 532.05 159.06 o 2 -11 1 861.92 836.80 129.09 o 3 -11 1 1287.27 1318.62 226.95 o 4 -11 1 556.21 568.50 34.77 o 5 -11 1 248.81 282.16 42.19 o -5 -10 1 299.20 298.16 90.00 o -4 -10 1 764.33 698.96 32.96 o -3 -10 1 1577.89 1422.21 122.64 o -2 -10 1 1856.83 2091.65 83.02 o -1 -10 1 153.29 215.90 20.01 o 0 -10 1 388.10 493.55 121.72 o 1 -10 1 381.92 480.41 47.03 o 2 -10 1 534.49 587.15 151.45 o 3 -10 1 1460.87 1404.65 14.24 o 4 -10 1 509.20 531.36 58.55 o 5 -10 1 638.31 652.61 96.36 o 6 -10 1 7.42 30.66 102.35 o -5 -9 1 753.95 773.78 47.16 o -4 -9 1 453.77 557.18 109.27 o -3 -9 1 1913.74 1714.41 4.38 o -2 -9 1 2148.18 2270.73 95.32 o -1 -9 1 2709.86 2701.31 25.13 o 0 -9 1 11.10 60.55 82.00 o 1 -9 1 1511.02 1515.47 48.87 o 2 -9 1 638.37 660.00 32.94 o 3 -9 1 2432.64 2387.80 89.21 o 4 -9 1 427.52 364.36 57.86 o 5 -9 1 1611.80 1506.53 135.78 o 6 -9 1 27.10 67.08 148.46 o -6 -8 1 2.73 36.19 50.25 o -5 -8 1 789.52 648.23 103.04 o -4 -8 1 1096.28 1057.88 41.96 o -3 -8 1 1918.85 2000.49 51.87 o -2 -8 1 486.02 491.25 37.81 o -1 -8 1 3547.77 3563.05 73.31 o 0 -8 1 182.95 222.46 22.52 o 1 -8 1 2725.64 3115.77 143.39 o 2 -8 1 1829.71 1913.66 102.89 o 3 -8 1 2239.96 2211.47 73.77 o 4 -8 1 255.80 254.39 64.20 o 5 -8 1 1822.98 2019.69 50.60 o 6 -8 1 28.79 30.89 0.69 o -5 -7 1 898.09 1137.87 58.55 o -4 -7 1 2.96 61.55 141.77 o -3 -7 1 2830.22 2823.46 107.89 o -2 -7 1 78.75 77.23 91.06 o -1 -7 1 6839.70 6400.97 134.40 o 0 -7 1 794.59 802.56 54.45 o 1 -7 1 8100.08 7278.13 90.68 o 2 -7 1 138.68 195.39 63.74 o 3 -7 1 4644.81 4311.97 35.85 o 4 -7 1 0.26 27.15 19.96 o 5 -7 1 1752.29 1601.49 162.29 o 6 -7 1 1.40 35.50 44.26 o 7 -7 1 788.24 1161.15 156.53 o -6 -6 1 91.68 85.06 23.97 o -5 -6 1 1149.45 1066.87 1.38 o -4 -6 1 10.55 52.56 128.86 o -3 -6 1 4620.27 4425.60 122.18 o -2 -6 1 139.47 176.12 150.76 o -1 -6 1 12743.54 12261.35 82.53 o 0 -6 1 611.81 524.44 32.85 o 1 -6 1 5843.84 5317.84 87.78 o 2 -6 1 25.38 91.41 33.09 o 3 -6 1 3336.89 3709.68 83.13 o 4 -6 1 532.98 559.32 53.58 o 5 -6 1 2511.75 2271.41 30.89 o 6 -6 1 123.98 128.17 9.22 o 7 -6 1 837.79 1070.09 107.89 o -6 -5 1 0.85 4.38 4.38 o -5 -5 1 660.29 648.00 4.61 o -4 -5 1 190.74 158.37 56.25 o -3 -5 1 2946.65 3135.13 112.73 o -2 -5 1 1319.20 1322.52 25.59 o -1 -5 1 13106.57 12053.42 34.58 o 0 -5 1 15.65 177.27 84.14 o 1 -5 1 6533.96 6234.55 75.85 o 2 -5 1 841.97 867.43 41.51 o 3 -5 1 5894.70 5208.74 83.10 o 4 -5 1 640.16 673.97 71.97 o 5 -5 1 2707.96 2843.39 74.71 o 6 -5 1 263.81 290.00 21.44 o 7 -5 1 499.24 500.70 114.57 o -6 -4 1 2.71 30.89 48.18 o -5 -4 1 2188.86 2130.97 26.28 o -4 -4 1 204.31 223.84 36.42 o -3 -4 1 5196.82 4917.31 143.16 o -2 -4 1 474.15 550.49 120.10 o -1 -4 1 3281.15 3413.60 75.15 o 0 -4 1 4013.92 4142.06 30.66 o 1 -4 1 1704.16 1542.31 44.61 o 2 -4 1 2017.13 2135.79 45.88 o 3 -4 1 9525.43 9282.83 147.88 o 4 -4 1 1844.65 1994.47 97.86 o 5 -4 1 1644.79 1672.60 33.31 o 6 -4 1 1023.50 1032.98 140.85 o 7 -4 1 202.40 375.06 153.30 o -6 -3 1 198.20 263.49 63.86 o -5 -3 1 250.13 322.04 84.60 o -4 -3 1 26.84 61.09 127.25 o -3 -3 1 3029.78 3326.00 131.40 o -2 -3 1 4081.28 3725.27 130.94 o -1 -3 1 65.71 169.20 109.73 o 0 -3 1 10777.85 10006.66 54.67 o 1 -3 1 7661.22 7314.58 90.25 o 2 -3 1 2219.41 1921.48 125.29 o 3 -3 1 5588.68 5366.58 91.15 o 4 -3 1 3518.16 3424.24 69.98 o 5 -3 1 695.72 643.72 15.71 o 6 -3 1 809.91 934.87 165.75 o -7 -2 1 270.47 322.04 62.70 o -6 -2 1 550.03 589.45 110.42 o -5 -2 1 6174.32 5765.18 127.25 o -4 -2 1 40.71 210.24 153.07 o -3 -2 1 6234.23 5989.94 88.98 o -2 -2 1 4077.61 4464.79 104.20 o -1 -2 1 1094.41 1170.37 100.28 o 1 -2 1 31510.17 29726.82 74.46 o 2 -2 1 776.67 998.88 49.22 o 3 -2 1 8610.57 7868.40 108.23 o 4 -2 1 4354.15 4246.26 115.72 o 5 -2 1 719.57 797.15 100.30 o 6 -2 1 1182.30 1196.57 53.82 o -7 -1 1 350.94 320.66 33.20 o -6 -1 1 1032.54 1205.41 77.46 o -5 -1 1 353.30 373.45 68.00 o -3 -1 1 2828.86 2928.35 77.69 o -2 -1 1 4860.73 4669.04 104.43 o -1 -1 1 11859.68 10913.71 34.12 o 1 -1 1 124.38 295.30 145.92 o 2 -1 1 3128.30 2962.47 109.96 o 3 -1 1 860.47 1070.55 34.81 o 4 -1 1 4514.87 4309.19 36.42 o 5 -1 1 390.49 441.91 95.90 o 6 -1 1 2031.54 2330.37 138.31 o -7 0 1 427.30 425.32 100.97 o -5 0 1 748.75 801.07 62.47 o -4 0 1 1479.82 1970.29 152.15 o -3 0 1 3541.29 3359.66 26.05 o -2 0 1 3638.02 3708.21 92.90 o -1 0 1 1700.38 1728.46 90.91 o 1 0 1 334.98 392.12 81.84 o 2 0 1 3983.67 4154.97 93.36 o 3 0 1 195.08 334.95 145.23 o 4 0 1 4378.59 4310.34 110.88 o 6 0 1 3065.23 2699.44 97.28 o -7 1 1 359.46 389.82 91.98 o -6 1 1 482.67 591.53 125.87 o -5 1 1 519.93 574.93 78.84 o -4 1 1 2737.00 2922.59 142.69 o -3 1 1 4099.42 4325.33 89.67 o -2 1 1 1841.95 1629.14 13.26 o -1 1 1 12186.53 12082.61 79.63 o 0 1 1 6062.39 6022.32 78.84 o 1 1 1 24.68 23.28 0.23 o 2 1 1 8574.71 7734.09 59.01 o 3 1 1 804.72 972.81 148.46 o 4 1 1 4827.81 4516.43 33.66 o 5 1 1 243.16 370.91 117.57 o 6 1 1 1407.05 1364.24 44.26 o 7 1 1 0.68 2.54 129.79 o -7 2 1 144.04 163.44 10.37 o -6 2 1 953.43 1291.86 94.51 o -5 2 1 180.77 201.29 64.74 o -4 2 1 2818.73 2719.92 64.27 o -3 2 1 1247.58 1330.80 89.33 o -2 2 1 10297.86 10018.99 249.47 o -1 2 1 82.69 66.31 35.74 o 0 2 1 4080.65 3824.70 146.15 o 1 2 1 378.66 442.63 41.03 o 2 2 1 9905.11 9376.11 61.55 o 3 2 1 250.19 205.40 14.98 o 4 2 1 2872.33 3207.05 114.11 o 5 2 1 169.88 267.64 124.48 o 7 2 1 9.91 29.05 53.94 o -7 3 1 37.77 69.62 70.08 o -6 3 1 495.82 460.59 39.42 o -5 3 1 159.01 253.97 65.95 o -4 3 1 7747.46 7380.92 52.67 o -3 3 1 465.73 483.89 51.00 o -2 3 1 11351.36 10078.17 119.94 o -1 3 1 3.90 10.05 10.24 o 0 3 1 14090.00 13860.91 30.43 o 1 3 1 492.30 618.60 72.93 o 2 3 1 25021.13 22897.51 17.52 o 3 3 1 14.73 31.58 53.94 o 4 3 1 4729.32 4470.09 51.87 o 5 3 1 486.92 545.19 96.13 o 7 3 1 75.65 100.74 77.92 o -7 4 1 2.97 32.50 145.92 o -6 4 1 2009.80 1997.95 71.23 o -5 4 1 0.03 33.66 138.55 o -4 4 1 4195.38 3705.04 192.49 o -3 4 1 38.02 49.90 53.46 o -2 4 1 8590.23 8017.93 32.21 o -1 4 1 106.42 147.44 44.76 o 0 4 1 14827.87 14395.39 79.61 o 1 4 1 395.30 577.21 108.22 o 2 4 1 1673.41 1730.78 151.68 o 3 4 1 77.02 116.65 89.90 o 4 4 1 2056.63 2375.55 128.17 o 5 4 1 287.97 313.51 11.76 o 6 4 1 452.04 470.73 103.04 o 7 4 1 261.38 317.66 80.45 o -7 5 1 13.24 17.98 82.07 o -6 5 1 1148.63 1192.27 87.37 o -5 5 1 47.49 77.46 61.09 o -4 5 1 2110.85 1951.44 216.46 o -3 5 1 3.54 32.45 55.33 o -2 5 1 9531.79 9046.31 112.67 o -1 5 1 320.21 382.78 41.97 o 0 5 1 5810.97 5192.29 46.28 o 1 5 1 2140.06 2196.17 62.93 o 2 5 1 3995.31 3936.66 31.35 o 3 5 1 1404.07 1331.74 56.25 o 4 5 1 3447.88 3224.57 128.40 o 5 5 1 643.23 604.20 130.94 o 6 5 1 447.25 463.12 75.15 o -7 6 1 113.03 124.71 16.83 o -6 6 1 759.64 702.64 36.19 o -5 6 1 39.99 76.07 47.95 o -4 6 1 2200.87 2209.69 41.16 o -3 6 1 900.96 921.34 47.14 o -2 6 1 4918.25 4310.08 192.73 o -1 6 1 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