#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215144.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_2215144_Fobs loop_ _publ_author_name 'Sui, Yan' 'Zhang, Jin-Hai' 'Hu, Rong-Hua' 'Jiang, Run-Qing' _publ_section_title ; {6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol-\m-nitrato-dinitratosamarium(III)nickel(II) ; _journal_coeditor_code HG2269 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2256 _journal_page_last m2257 _journal_volume 63 _journal_year 2007 _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 91.617 _cell_angle_gamma 90.000 _cell_length_a 9.6045 _cell_length_b 13.8054 _cell_length_c 20.0492 _exptl_crystal_F_000 1492.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file hg2269Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61031Bm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.07 _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 4 0 0 23548.41 23136.94 274.53 o 6 0 0 2341.54 2099.27 45.44 o 8 0 0 1504.54 1761.41 67.69 o 10 0 0 223.54 190.45 26.56 o 12 0 0 655.20 709.61 44.31 o 1 1 0 3339.00 4111.61 50.09 o 2 1 0 13570.11 15335.07 126.40 o 3 1 0 140.26 75.98 4.32 o 4 1 0 44198.26 46670.28 380.22 o 5 1 0 2353.29 2759.33 30.52 o 6 1 0 18210.21 17509.18 170.93 o 7 1 0 1731.03 1815.87 31.36 o 8 1 0 9344.74 8562.42 96.23 o 9 1 0 7.44 15.44 12.88 o 10 1 0 2988.80 2816.33 48.99 o 11 1 0 17.89 -0.40 17.91 o 12 1 0 1032.92 1103.84 38.18 o 0 2 0 96917.63 107183.10 1966.88 o 1 2 0 17358.55 21029.79 220.79 o 2 2 0 1299.94 661.52 27.86 o 3 2 0 10065.69 11202.44 95.51 o 4 2 0 8790.39 7922.43 70.94 o 5 2 0 6459.73 6711.01 68.44 o 6 2 0 2936.33 2918.21 33.91 o 7 2 0 377.18 440.75 16.72 o 8 2 0 437.63 444.12 18.66 o 9 2 0 1592.77 1547.59 43.77 o 10 2 0 217.98 252.68 19.94 o 11 2 0 206.24 215.84 22.24 o 12 2 0 490.94 514.83 29.59 o 1 3 0 30739.75 35366.67 371.26 o 2 3 0 3402.87 4916.47 48.56 o 3 3 0 2107.69 2064.96 25.96 o 4 3 0 482.36 864.00 14.16 o 5 3 0 16011.89 16528.15 141.92 o 6 3 0 2869.09 2160.03 28.32 o 7 3 0 6266.49 6272.72 73.15 o 8 3 0 9590.24 9470.02 104.75 o 9 3 0 1481.93 1427.86 32.22 o 10 3 0 4143.71 4164.82 71.43 o 11 3 0 489.58 517.83 26.54 o 12 3 0 1544.12 1559.44 51.98 o 0 4 0 85923.38 116233.20 2141.68 o 1 4 0 44318.95 45274.05 467.37 o 2 4 0 5631.74 4062.57 41.66 o 3 4 0 5120.54 4306.55 68.39 o 4 4 0 21326.16 20981.57 159.86 o 5 4 0 592.75 478.73 12.67 o 6 4 0 9445.17 9665.34 92.20 o 7 4 0 225.63 168.39 13.27 o 8 4 0 2320.76 2453.04 40.87 o 9 4 0 51.03 55.44 14.93 o 10 4 0 1.05 9.80 15.75 o 11 4 0 106.01 96.61 21.74 o 12 4 0 88.66 122.01 25.37 o 1 5 0 1684.03 1492.22 79.02 o 2 5 0 11.49 13.77 5.41 o 3 5 0 665.78 347.79 9.79 o 4 5 0 215.31 70.83 6.67 o 5 5 0 4062.58 3736.01 40.67 o 6 5 0 547.21 404.79 16.61 o 7 5 0 1762.69 1558.73 30.33 o 8 5 0 3572.65 3634.44 52.54 o 9 5 0 4169.40 3999.18 58.85 o 10 5 0 3141.97 3157.66 53.68 o 11 5 0 2758.80 2649.09 52.02 o 12 5 0 1057.40 1040.52 44.79 o 0 6 0 49.89 172.12 16.36 o 1 6 0 20015.60 18247.63 237.33 o 2 6 0 9010.28 9173.43 80.07 o 3 6 0 5441.93 4616.90 44.45 o 4 6 0 538.58 573.99 15.82 o 5 6 0 2976.90 2691.49 32.76 o 6 6 0 94.34 111.19 10.29 o 7 6 0 3912.34 3955.00 46.87 o 8 6 0 491.22 431.26 20.19 o 9 6 0 410.90 358.47 20.71 o 10 6 0 138.55 89.90 21.66 o 11 6 0 31.41 21.73 24.58 o 1 7 0 5657.33 6710.12 61.97 o 2 7 0 3225.51 3185.99 32.97 o 3 7 0 52.67 6.76 5.68 o 4 7 0 12200.20 12914.55 112.53 o 5 7 0 1857.79 1626.93 24.53 o 6 7 0 2649.11 2511.01 33.69 o 7 7 0 3986.70 3798.35 68.07 o 8 7 0 493.69 438.91 24.41 o 9 7 0 5274.94 5432.17 86.66 o 10 7 0 288.86 290.06 26.90 o 11 7 0 2444.04 2552.87 93.96 o 0 8 0 31675.71 35387.35 375.67 o 1 8 0 10932.37 9968.27 89.27 o 2 8 0 13850.14 14208.62 136.90 o 3 8 0 10533.51 9748.39 87.25 o 4 8 0 27.37 35.44 8.98 o 5 8 0 4961.28 4786.76 59.13 o 6 8 0 768.99 832.63 23.63 o 7 8 0 884.39 919.62 26.06 o 8 8 0 278.92 304.42 23.22 o 9 8 0 18.87 23.12 20.10 o 10 8 0 108.66 73.58 24.49 o 11 8 0 349.12 322.77 49.02 o 1 9 0 342.67 381.42 22.98 o 2 9 0 34.98 27.08 10.03 o 3 9 0 4633.21 4787.79 73.82 o 4 9 0 1972.38 2255.31 33.72 o 5 9 0 5977.28 5987.70 81.38 o 6 9 0 290.66 329.77 17.64 o 7 9 0 6618.41 6733.24 82.22 o 8 9 0 13.91 13.34 19.61 o 9 9 0 2898.47 3120.40 129.88 o 10 9 0 200.71 139.47 28.09 o 11 9 0 652.01 882.80 112.18 o 0 10 0 35.05 3.90 14.09 o 1 10 0 19689.28 20372.68 197.88 o 2 10 0 824.52 772.54 23.93 o 3 10 0 12940.75 12998.00 152.24 o 4 10 0 159.67 182.09 17.00 o 5 10 0 1623.14 1592.87 35.63 o 6 10 0 59.46 35.94 13.90 o 7 10 0 79.21 81.00 16.93 o 8 10 0 388.22 392.14 27.34 o 9 10 0 317.58 285.64 26.81 o 10 10 0 10.75 -3.88 26.08 o 1 11 0 3728.74 3889.22 51.86 o 2 11 0 1724.40 1749.57 44.16 o 3 11 0 6280.15 6417.85 135.05 o 4 11 0 1958.91 1818.62 49.11 o 5 11 0 4851.32 4893.51 98.02 o 6 11 0 2699.10 2573.14 44.55 o 7 11 0 4691.91 4721.43 77.81 o 8 11 0 603.52 634.03 32.87 o 9 11 0 1412.19 1482.07 60.27 o 10 11 0 218.47 271.63 34.12 o 0 12 0 10404.19 10855.10 165.12 o 1 12 0 10532.76 10261.85 128.77 o 2 12 0 7264.29 7318.74 97.52 o 3 12 0 6496.92 6426.84 229.18 o 4 12 0 59.54 40.71 15.42 o 5 12 0 902.67 848.56 59.08 o 6 12 0 84.80 72.59 20.49 o 7 12 0 74.08 86.81 19.19 o 8 12 0 35.52 9.35 20.44 o 9 12 0 15.87 0.76 26.25 o 1 13 0 43.37 47.72 14.26 o 2 13 0 392.68 371.44 22.50 o 3 13 0 255.99 270.73 25.03 o 4 13 0 1511.13 1505.77 87.03 o 5 13 0 330.65 305.95 36.56 o 6 13 0 2210.42 2248.28 66.85 o 7 13 0 1527.02 1508.80 47.21 o 8 13 0 463.67 490.45 44.45 o 9 13 0 666.81 585.44 66.65 o 0 14 0 4789.10 4725.96 119.02 o 1 14 0 64.58 67.62 18.90 o 2 14 0 4675.36 4481.96 72.55 o 3 14 0 209.03 208.38 22.25 o 4 14 0 819.30 882.61 42.29 o 5 14 0 196.73 182.54 65.86 o 6 14 0 237.08 269.03 34.31 o 7 14 0 354.26 246.40 30.18 o 8 14 0 1.41 -14.61 28.19 o 1 15 0 206.60 157.08 22.17 o 2 15 0 15.32 24.94 19.80 o 3 15 0 141.99 96.19 21.71 o 4 15 0 302.43 330.89 32.94 o 5 15 0 0.88 0.36 29.00 o 6 15 0 518.01 642.83 44.35 o 7 15 0 127.19 134.77 29.99 o 0 16 0 72.13 69.42 28.47 o 1 16 0 57.23 57.24 23.09 o 2 16 0 1217.65 1340.77 81.11 o 3 16 0 153.60 166.60 25.43 o 4 16 0 1101.32 1165.53 99.61 o 5 16 0 138.08 125.47 34.58 o 6 16 0 653.79 632.02 47.60 o 1 17 0 41.34 27.07 25.03 o 2 17 0 21.44 45.03 25.79 o 3 17 0 31.42 20.30 32.58 o 4 17 0 87.59 162.01 35.68 o 0 18 0 490.34 711.17 66.53 o 1 18 0 7.80 3.30 28.23 o 2 18 0 1296.79 1412.57 90.70 o -11 0 1 186.08 222.88 39.12 o -9 0 1 714.27 734.27 35.02 o -7 0 1 669.88 476.45 24.64 o -5 0 1 29931.77 29922.64 318.50 o -3 0 1 83934.23 86083.78 1110.03 o -1 0 1 111602.48 115448.87 6939.32 o 1 0 1 66591.16 72795.80 1129.13 o 3 0 1 16819.50 17930.78 191.52 o 5 0 1 2628.49 3522.09 60.55 o 7 0 1 9066.83 9670.92 187.19 o 9 0 1 7957.44 7869.39 131.62 o 11 0 1 3281.24 3032.03 76.67 o -12 1 1 24.87 -9.72 20.48 o -11 1 1 1101.29 1287.00 38.89 o -10 1 1 112.01 87.13 16.59 o -9 1 1 1893.33 1831.81 37.13 o -8 1 1 1.25 -2.05 11.36 o -7 1 1 2028.53 1923.17 35.64 o -6 1 1 302.34 442.22 15.02 o -5 1 1 327.46 392.06 10.41 o -4 1 1 595.27 1044.50 20.67 o -3 1 1 524.54 294.34 8.38 o -2 1 1 3992.98 3724.82 38.26 o -1 1 1 35049.38 35840.11 345.40 o 0 1 1 1292.17 1292.97 24.35 o 1 1 1 54174.17 57171.34 524.18 o 2 1 1 367.54 425.07 7.24 o 3 1 1 49731.15 49841.31 452.05 o 4 1 1 3760.22 4712.92 61.69 o 5 1 1 26880.64 25368.93 211.60 o 6 1 1 11467.64 12318.20 124.39 o 7 1 1 13659.10 13642.36 139.04 o 8 1 1 644.05 650.48 23.49 o 9 1 1 1599.68 1483.32 33.21 o 10 1 1 34.57 23.92 16.58 o 11 1 1 331.34 292.99 23.09 o 12 1 1 119.10 76.67 23.77 o -12 2 1 1.07 -4.72 21.20 o -11 2 1 624.47 678.04 47.50 o -10 2 1 135.06 143.09 18.39 o -9 2 1 2617.50 2469.57 43.53 o -8 2 1 59.81 79.10 12.62 o -7 2 1 6222.34 5804.92 68.82 o -6 2 1 1197.89 1246.95 24.98 o -5 2 1 16784.79 15373.04 132.42 o -4 2 1 17569.30 18692.26 176.75 o -3 2 1 11696.12 10114.44 98.13 o -2 2 1 1456.22 2013.95 31.31 o -1 2 1 29588.97 32649.54 296.79 o 0 2 1 57541.67 69108.27 916.47 o 1 2 1 5467.60 6218.22 89.96 o 2 2 1 67075.84 79813.73 651.61 o 3 2 1 2412.58 2738.97 50.84 o 4 2 1 3118.08 3636.04 40.34 o 5 2 1 662.27 520.66 11.89 o 6 2 1 1059.60 1375.74 21.06 o 7 2 1 11008.56 10827.23 113.97 o 8 2 1 8971.16 9179.52 101.97 o 9 2 1 5027.74 4893.22 75.08 o 10 2 1 2512.78 2294.36 43.95 o 11 2 1 2457.78 2555.70 50.00 o 12 2 1 311.15 340.84 26.50 o -12 3 1 114.28 161.03 24.49 o -11 3 1 4002.53 3708.52 121.31 o -10 3 1 144.38 150.21 18.47 o -9 3 1 4059.74 4147.37 83.69 o -8 3 1 572.27 531.32 19.80 o -7 3 1 2274.28 2124.16 34.85 o -6 3 1 4594.82 4840.63 50.35 o -5 3 1 2659.62 2903.13 32.76 o -4 3 1 2191.73 2478.05 31.59 o -3 3 1 4352.07 4189.86 39.35 o -2 3 1 5939.23 6672.17 122.51 o -1 3 1 60818.43 67262.09 610.75 o 0 3 1 1739.97 1771.42 23.55 o 1 3 1 219.95 99.65 13.71 o 2 3 1 620.78 390.38 10.13 o 3 3 1 15956.10 14644.63 137.45 o 4 3 1 8928.54 8906.39 73.85 o 5 3 1 10995.56 10111.30 90.75 o 6 3 1 19715.14 20754.96 177.69 o 7 3 1 5074.45 4478.17 79.20 o 8 3 1 2840.77 2719.59 43.12 o 9 3 1 2222.53 2318.38 55.68 o 10 3 1 573.71 559.84 25.07 o 11 3 1 1119.26 1007.83 38.66 o 12 3 1 35.44 8.23 22.74 o -12 4 1 17.00 30.51 22.54 o -11 4 1 963.88 869.30 33.30 o -10 4 1 1053.57 1161.04 39.75 o -9 4 1 5974.14 5699.15 74.05 o -8 4 1 1517.51 1454.44 31.08 o -7 4 1 17196.39 17187.94 171.59 o -6 4 1 5912.02 5780.80 58.52 o -5 4 1 19543.97 18991.02 162.20 o -4 4 1 13531.18 13196.34 113.36 o -3 4 1 7015.01 5339.63 91.09 o -2 4 1 11210.94 10230.36 96.78 o -1 4 1 32046.04 32736.29 265.80 o 0 4 1 8942.03 7824.93 129.56 o 1 4 1 6192.10 5085.30 73.57 o 2 4 1 611.37 443.14 9.00 o 3 4 1 10.41 107.70 5.73 o 4 4 1 1825.04 2270.22 23.13 o 5 4 1 198.22 228.63 18.37 o 6 4 1 445.43 433.92 13.33 o 7 4 1 137.12 101.97 11.90 o 8 4 1 3952.60 3859.96 66.35 o 9 4 1 210.24 208.58 17.24 o 10 4 1 1937.44 1841.63 40.04 o 11 4 1 439.74 592.89 35.73 o 12 4 1 424.69 491.24 44.26 o -12 5 1 1928.71 2043.67 58.50 o -11 5 1 1761.71 1670.25 42.34 o -10 5 1 2405.12 2243.79 44.79 o -9 5 1 2684.04 2709.83 46.57 o -8 5 1 620.02 619.89 21.78 o -7 5 1 210.83 191.94 13.97 o -6 5 1 2.76 8.24 8.12 o -5 5 1 466.18 612.67 14.49 o -4 5 1 7112.59 7874.04 71.51 o -3 5 1 5606.38 6742.47 112.88 o -2 5 1 15534.33 17567.63 180.86 o -1 5 1 21295.47 25434.28 208.50 o 0 5 1 10970.62 10453.53 116.76 o 1 5 1 35.09 213.15 9.78 o 2 5 1 14043.47 12698.13 120.07 o 3 5 1 1945.84 1468.81 20.82 o 4 5 1 3920.99 2763.52 27.90 o 5 5 1 3386.06 3048.41 35.09 o 6 5 1 825.51 604.58 15.82 o 7 5 1 960.08 754.59 21.61 o 8 5 1 716.34 718.30 23.11 o 9 5 1 2007.93 2069.67 40.34 o 10 5 1 886.38 784.74 28.30 o 11 5 1 277.21 216.30 27.73 o 12 5 1 374.22 273.55 30.85 o -12 6 1 100.32 26.73 46.39 o -11 6 1 81.83 71.52 26.71 o -10 6 1 2430.64 2358.34 55.69 o -9 6 1 643.31 665.38 28.53 o -8 6 1 5927.98 5799.31 72.80 o -7 6 1 873.71 886.33 20.90 o -6 6 1 11379.65 11009.22 101.85 o -5 6 1 2059.17 2094.40 27.93 o -4 6 1 4581.32 4075.97 60.68 o -3 6 1 607.93 515.37 16.47 o -2 6 1 24960.81 23848.02 219.76 o -1 6 1 947.47 732.26 21.03 o 0 6 1 19.96 316.93 17.37 o 1 6 1 20.26 101.94 5.68 o 2 6 1 282.47 651.54 13.43 o 3 6 1 54.61 86.67 8.17 o 4 6 1 10.00 30.39 5.73 o 5 6 1 1491.32 1343.75 35.15 o 6 6 1 10.48 7.77 8.87 o 7 6 1 290.51 303.41 14.13 o 8 6 1 17.25 18.02 13.57 o 9 6 1 756.11 698.10 30.64 o 10 6 1 335.99 367.98 29.28 o 11 6 1 367.96 345.03 68.46 o -11 7 1 1.47 12.78 26.22 o -10 7 1 3583.70 3459.09 68.75 o -9 7 1 218.42 183.78 21.58 o -8 7 1 1997.85 1963.23 66.23 o -7 7 1 76.09 113.75 12.20 o -6 7 1 26.40 39.59 9.72 o -5 7 1 3417.84 3847.32 47.57 o -4 7 1 4016.34 4687.40 61.59 o -3 7 1 125.74 155.69 8.67 o -2 7 1 7077.36 7247.03 72.90 o -1 7 1 1215.79 1688.99 24.00 o 0 7 1 11839.11 11577.86 112.90 o 1 7 1 2729.41 2732.71 32.68 o 2 7 1 25366.47 24627.79 264.01 o 3 7 1 8551.57 8412.77 75.59 o 4 7 1 7655.50 6828.77 63.96 o 5 7 1 1104.62 1085.96 20.39 o 6 7 1 2454.96 2002.33 34.14 o 7 7 1 349.58 334.35 17.33 o 8 7 1 1294.65 1369.23 66.55 o 9 7 1 285.89 268.16 24.47 o 10 7 1 1000.62 1120.64 55.26 o 11 7 1 129.81 62.67 25.87 o -11 8 1 18.26 23.55 27.26 o -10 8 1 772.30 786.36 37.66 o -9 8 1 295.92 226.25 25.34 o -8 8 1 3361.34 3396.71 62.49 o -7 8 1 818.90 820.03 26.19 o -6 8 1 5944.89 5873.47 70.91 o -5 8 1 175.85 186.67 14.92 o -4 8 1 7424.67 6734.89 68.61 o -3 8 1 2565.34 2705.87 41.58 o -2 8 1 25064.82 24917.00 231.24 o -1 8 1 3719.84 4109.46 67.23 o 0 8 1 6386.75 6027.09 77.62 o 1 8 1 6125.30 6504.97 85.58 o 2 8 1 3820.50 3914.69 85.87 o 3 8 1 3882.46 4216.65 142.20 o 4 8 1 552.71 574.17 24.38 o 5 8 1 296.34 301.24 15.17 o 6 8 1 1521.91 1494.62 43.70 o 7 8 1 538.91 628.44 38.89 o 8 8 1 1227.81 1206.58 37.85 o 9 8 1 634.76 556.61 30.37 o 10 8 1 1559.40 1745.81 50.58 o 11 8 1 340.10 264.98 31.95 o -11 9 1 157.47 53.04 34.13 o -10 9 1 1211.20 1358.63 47.90 o -9 9 1 30.90 25.71 22.02 o -8 9 1 1602.47 1722.81 44.93 o -7 9 1 91.12 105.62 15.56 o -6 9 1 2009.86 2126.00 57.68 o -5 9 1 1893.55 1941.23 45.77 o -4 9 1 73.28 99.68 11.03 o -3 9 1 224.88 284.04 12.85 o -2 9 1 3320.60 2832.30 44.49 o -1 9 1 1707.77 2022.38 97.51 o 0 9 1 9869.34 9006.40 127.80 o 1 9 1 1960.39 2213.90 41.15 o 2 9 1 13294.04 12958.02 149.60 o 3 9 1 6034.79 6423.28 82.53 o 4 9 1 14783.68 14351.61 142.37 o 5 9 1 23.85 30.45 12.96 o 6 9 1 11886.88 11652.16 124.54 o 7 9 1 273.26 257.78 18.63 o 8 9 1 4283.19 4249.69 73.40 o 9 9 1 0.34 0.14 21.24 o 10 9 1 294.21 316.39 30.38 o 11 9 1 99.48 66.59 32.83 o -10 10 1 13.37 42.27 26.84 o -9 10 1 234.82 215.58 27.75 o -8 10 1 1494.96 1511.42 43.66 o -7 10 1 668.34 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