#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214243.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_2214243_Fobs loop_ _publ_author_name 'Sui, Yan' 'He, De-Yong' 'Fang, Xiao-Niu' 'Chen, Li' 'Peng, Jia-Long' _publ_section_title ; {6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratosamarium(III)copper(II) ; _journal_coeditor_code HG2240 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2013 _journal_page_last m2014 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6208 _cell_length_b 13.8333 _cell_length_c 21.1512 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7484 _[local]_cod_data_source_file hg2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60721a_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.04 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 26852.10 26376.07 960.17 o 6 0 0 17879.80 17466.42 650.62 o 8 0 0 1468.69 1458.83 92.48 o 10 0 0 3122.80 3259.76 168.54 o 1 1 0 46139.98 46142.70 1194.45 o 2 1 0 3417.43 3766.14 185.18 o 3 1 0 25572.63 23506.28 612.18 o 4 1 0 136.57 205.18 35.13 o 5 1 0 4040.34 3878.51 172.98 o 6 1 0 789.87 827.11 41.96 o 7 1 0 8668.35 9166.85 253.04 o 8 1 0 543.76 462.25 40.27 o 9 1 0 5551.44 5511.32 168.85 o 10 1 0 105.12 144.42 64.07 o 0 2 0 114303.69 114230.76 2952.77 o 1 2 0 2083.84 2306.12 78.92 o 2 2 0 21680.01 21582.31 395.42 o 3 2 0 619.03 706.58 50.38 o 4 2 0 27345.28 27172.96 499.27 o 5 2 0 5652.62 6200.78 121.55 o 6 2 0 29550.18 29325.97 540.18 o 7 2 0 378.19 438.42 33.86 o 8 2 0 3156.26 3209.61 107.52 o 9 2 0 65.08 94.55 55.93 o 10 2 0 2630.98 2355.52 141.61 o 11 2 0 22.99 56.82 73.54 o 1 3 0 46464.00 46018.91 840.14 o 2 3 0 418.85 562.16 37.99 o 3 3 0 55528.56 56127.34 1022.12 o 4 3 0 3093.01 3117.01 64.35 o 5 3 0 7565.26 7421.48 143.69 o 6 3 0 1342.49 1308.84 70.46 o 7 3 0 8110.23 8154.76 187.10 o 8 3 0 114.07 118.01 36.59 o 9 3 0 4082.76 4149.94 198.28 o 10 3 0 429.20 343.88 73.54 o 11 3 0 806.68 846.53 103.73 o 0 4 0 116197.95 115209.00 4223.33 o 1 4 0 20232.42 21140.35 389.78 o 2 4 0 42328.66 40989.65 749.54 o 3 4 0 95.18 129.56 18.28 o 4 4 0 26450.28 26521.13 436.74 o 5 4 0 824.62 769.28 49.29 o 6 4 0 17935.12 18217.14 341.93 o 7 4 0 416.75 439.91 39.17 o 8 4 0 2698.31 2848.99 105.47 o 9 4 0 413.59 442.78 52.96 o 10 4 0 2381.83 2227.08 143.09 o 11 4 0 35.15 30.50 54.52 o 1 5 0 64375.96 63284.20 1154.21 o 2 5 0 3411.21 3590.70 109.18 o 3 5 0 24292.30 23295.58 431.17 o 4 5 0 5651.01 5596.35 99.06 o 5 5 0 23182.94 22751.37 424.53 o 6 5 0 802.15 780.62 31.75 o 7 5 0 3989.71 4100.63 94.50 o 8 5 0 17.51 13.90 24.67 o 9 5 0 2808.25 2828.12 91.74 o 10 5 0 32.85 70.21 50.61 o 11 5 0 866.76 919.08 131.77 o 0 6 0 33411.70 33647.36 874.42 o 1 6 0 994.06 914.28 32.24 o 2 6 0 56452.00 56418.20 1031.29 o 3 6 0 709.20 808.48 39.68 o 4 6 0 12867.23 12688.91 241.24 o 5 6 0 822.18 774.49 46.74 o 6 6 0 2543.98 2568.20 64.65 o 7 6 0 757.78 749.57 36.11 o 8 6 0 4770.34 5175.61 117.58 o 9 6 0 5.48 -6.17 33.88 o 10 6 0 1271.08 1284.48 84.20 o 1 7 0 26635.06 25014.32 413.02 o 2 7 0 4198.12 4097.62 128.89 o 3 7 0 9637.41 9452.73 182.79 o 4 7 0 308.76 313.86 19.71 o 5 7 0 14240.23 13665.32 304.38 o 6 7 0 619.82 631.70 32.10 o 7 7 0 8050.83 7964.18 165.28 o 8 7 0 356.51 334.61 33.89 o 9 7 0 1456.22 1597.29 61.01 o 10 7 0 311.78 204.13 59.48 o 0 8 0 9457.00 9352.58 256.34 o 1 8 0 102.09 145.37 11.59 o 2 8 0 38801.24 38119.96 702.78 o 3 8 0 252.72 285.72 28.30 o 4 8 0 14900.58 14344.50 273.92 o 5 8 0 733.64 726.40 43.38 o 6 8 0 6388.48 6386.56 135.56 o 7 8 0 68.11 68.02 24.99 o 8 8 0 6009.06 6258.01 177.44 o 9 8 0 10.07 14.34 38.67 o 10 8 0 295.99 301.37 59.21 o 1 9 0 35722.18 35279.20 652.55 o 2 9 0 284.30 287.76 19.54 o 3 9 0 2586.37 2483.11 60.42 o 4 9 0 2.10 2.26 14.83 o 5 9 0 21420.27 20671.77 391.51 o 6 9 0 858.05 860.13 49.89 o 7 9 0 3137.86 3203.51 100.36 o 8 9 0 2.08 -3.92 30.67 o 9 9 0 1139.04 1188.82 65.65 o 0 10 0 4293.66 4110.34 187.11 o 1 10 0 225.57 230.57 17.59 o 2 10 0 16895.01 16710.50 283.30 o 3 10 0 1355.75 1255.95 35.71 o 4 10 0 8155.69 7600.53 155.33 o 5 10 0 527.62 507.73 30.35 o 6 10 0 1959.60 2001.02 60.90 o 7 10 0 11.88 28.56 27.04 o 8 10 0 4794.92 4826.88 117.36 o 9 10 0 3.21 15.64 43.64 o 1 11 0 15526.01 15186.97 292.16 o 2 11 0 1013.47 998.62 32.53 o 3 11 0 7071.13 6729.29 124.51 o 4 11 0 501.60 526.40 49.51 o 5 11 0 8762.13 8847.62 181.71 o 6 11 0 108.70 130.42 27.93 o 7 11 0 2350.70 2429.50 73.24 o 8 11 0 16.76 5.96 38.33 o 9 11 0 856.43 875.01 136.72 o 0 12 0 6501.05 6178.39 186.10 o 1 12 0 468.25 450.89 37.27 o 2 12 0 19684.68 18761.25 358.58 o 3 12 0 163.25 190.58 21.45 o 4 12 0 3897.07 3835.69 91.35 o 5 12 0 163.49 175.94 39.32 o 6 12 0 1964.44 1907.89 63.40 o 7 12 0 337.00 341.37 38.78 o 8 12 0 2443.93 2669.08 132.50 o 1 13 0 7236.31 7161.48 151.10 o 2 13 0 580.95 517.54 32.29 o 3 13 0 4894.02 4949.74 131.57 o 4 13 0 1872.58 1795.59 57.95 o 5 13 0 4699.70 4511.00 107.90 o 6 13 0 610.03 594.43 42.61 o 7 13 0 2752.72 2765.89 96.94 o 8 13 0 9.99 6.87 55.92 o 0 14 0 5128.43 5223.76 167.77 o 1 14 0 580.53 556.65 35.50 o 2 14 0 2355.13 2490.75 73.30 o 3 14 0 17.50 15.74 31.15 o 4 14 0 5085.36 4682.10 188.14 o 5 14 0 223.31 219.22 33.93 o 6 14 0 3484.28 3368.99 108.68 o 7 14 0 196.97 210.46 49.37 o 1 15 0 3713.51 3465.19 89.93 o 2 15 0 469.08 532.98 46.70 o 3 15 0 4193.91 4199.99 138.10 o 4 15 0 103.81 107.08 38.61 o 5 15 0 2289.21 2296.54 133.10 o 6 15 0 78.35 67.22 43.88 o 0 16 0 7176.44 7124.50 222.69 o 1 16 0 190.13 168.93 34.52 o 2 16 0 2661.61 2576.89 91.39 o 3 16 0 0.33 30.57 39.93 o 4 16 0 2016.73 2011.42 84.65 o 5 16 0 38.55 -9.30 55.56 o 1 17 0 3516.24 3616.14 102.69 o 2 17 0 31.22 41.58 44.48 o 3 17 0 2997.83 3361.05 224.03 o 4 17 0 83.45 51.35 47.75 o 0 18 0 4881.08 5124.77 200.28 o 1 18 0 49.53 60.35 47.81 o 2 18 0 862.54 925.43 67.63 o 1 0 1 21408.40 22729.60 580.49 o 2 0 1 961.19 1041.38 41.32 o 3 0 1 6307.50 6302.33 138.16 o 4 0 1 6993.65 7181.42 195.42 o 5 0 1 220.28 141.75 28.11 o 6 0 1 1644.55 1663.91 87.15 o 7 0 1 198.31 136.94 27.35 o 8 0 1 193.17 221.71 34.09 o 9 0 1 1232.61 1184.26 65.48 o 10 0 1 284.43 266.29 58.15 o -11 1 1 335.61 374.21 83.75 o -10 1 1 42.97 32.11 59.63 o -9 1 1 2285.62 2212.62 89.95 o -8 1 1 1076.85 1090.91 81.83 o -7 1 1 610.63 637.37 38.92 o -6 1 1 1665.37 1841.74 69.62 o -5 1 1 6263.14 6319.91 143.11 o -4 1 1 116.10 142.40 18.01 o -3 1 1 4568.25 4784.05 103.25 o -2 1 1 18470.72 19574.58 407.57 o -1 1 1 735.91 766.38 14.75 o 0 1 1 856.60 942.23 39.43 o 1 1 1 727.97 740.88 16.41 o 2 1 1 18266.07 19045.91 408.32 o 3 1 1 4235.05 4447.33 103.03 o 4 1 1 178.05 226.77 18.22 o 5 1 1 5958.32 6255.65 175.66 o 6 1 1 2045.43 2075.40 70.44 o 7 1 1 516.28 590.98 64.59 o 8 1 1 931.60 972.93 54.43 o 9 1 1 2419.46 2399.80 91.53 o 10 1 1 30.51 -2.96 58.30 o -11 2 1 209.18 183.63 78.57 o -10 2 1 227.51 228.76 68.51 o -9 2 1 1416.38 1242.35 96.33 o -8 2 1 3751.57 3647.36 213.96 o -7 2 1 354.86 326.36 27.37 o -6 2 1 2052.02 2030.82 50.59 o -5 2 1 2075.76 2068.38 49.18 o -4 2 1 3182.37 3321.08 68.00 o -3 2 1 7717.70 8036.30 169.65 o -2 2 1 1298.61 1432.52 57.48 o -1 2 1 3145.35 3409.61 66.91 o 0 2 1 10.79 10.34 3.55 o 1 2 1 3411.58 3686.94 68.10 o 2 2 1 1557.91 1650.75 33.23 o 3 2 1 7410.05 7587.42 146.80 o 4 2 1 3184.58 3343.11 68.27 o 5 2 1 2212.54 2289.28 50.01 o 6 2 1 1983.73 2038.52 57.42 o 7 2 1 366.23 389.98 28.75 o 8 2 1 3889.08 3864.17 121.31 o 9 2 1 1319.12 1478.21 102.84 o 10 2 1 263.41 282.77 70.43 o 11 2 1 212.75 203.75 78.42 o -11 3 1 373.50 342.10 85.23 o -10 3 1 41.36 14.65 64.07 o -9 3 1 912.33 953.66 83.45 o -8 3 1 750.36 816.18 54.57 o -7 3 1 798.99 800.42 31.64 o -6 3 1 915.00 924.15 31.68 o -5 3 1 2602.39 2558.56 51.60 o -4 3 1 360.29 391.78 26.45 o -3 3 1 9709.71 9899.93 189.26 o -2 3 1 8016.04 8448.55 184.58 o -1 3 1 3142.92 3242.97 57.53 o 0 3 1 3.94 14.23 5.69 o 1 3 1 3289.85 3383.11 65.24 o 2 3 1 8295.00 8603.53 143.26 o 3 3 1 9829.58 10215.52 188.88 o 4 3 1 388.40 437.93 17.00 o 5 3 1 2753.51 2725.82 58.51 o 6 3 1 972.51 1016.52 37.44 o 7 3 1 765.30 715.28 36.76 o 8 3 1 733.94 800.59 102.17 o 9 3 1 908.67 1021.73 89.37 o 10 3 1 57.61 68.81 65.85 o 11 3 1 357.98 374.36 85.08 o -11 4 1 181.40 155.72 54.65 o -10 4 1 549.53 484.48 58.62 o -9 4 1 488.67 440.65 71.32 o -8 4 1 1628.04 1699.79 62.23 o -7 4 1 348.31 357.13 30.39 o -6 4 1 1750.80 1742.11 45.90 o -5 4 1 562.24 601.04 19.64 o -4 4 1 3283.46 3293.10 54.43 o -3 4 1 2716.22 3044.90 57.71 o -2 4 1 3807.21 3929.19 83.45 o -1 4 1 488.95 548.06 16.81 o 0 4 1 27.43 68.82 21.52 o 1 4 1 572.40 623.27 17.55 o 2 4 1 4474.86 4678.24 85.19 o 3 4 1 2983.51 3383.67 59.17 o 4 4 1 3054.25 3038.03 86.80 o 5 4 1 469.52 518.23 21.45 o 6 4 1 1679.97 1672.18 52.43 o 7 4 1 416.60 416.53 31.04 o 8 4 1 1628.41 1605.67 77.96 o 9 4 1 491.02 504.89 53.86 o 10 4 1 487.35 468.32 81.24 o 11 4 1 192.78 226.54 83.31 o -11 5 1 386.78 251.83 64.55 o -10 5 1 91.41 97.49 49.32 o -9 5 1 634.21 622.63 47.64 o -8 5 1 695.16 686.00 38.42 o -7 5 1 2144.59 2168.97 60.22 o -6 5 1 494.55 527.51 27.03 o -5 5 1 5539.03 5736.08 117.26 o -4 5 1 4177.46 4417.05 71.27 o -3 5 1 12951.46 13544.57 249.51 o -2 5 1 5398.28 5467.77 147.90 o -1 5 1 1712.35 1817.71 41.49 o 0 5 1 2180.04 2322.65 48.59 o 1 5 1 2015.27 1999.58 48.97 o 2 5 1 5234.29 5173.66 119.91 o 3 5 1 12484.05 13080.22 222.03 o 4 5 1 3908.60 4144.56 78.24 o 5 5 1 5543.15 5696.26 103.18 o 6 5 1 421.79 453.31 59.19 o 7 5 1 2224.17 2274.49 70.75 o 8 5 1 656.12 725.21 55.14 o 9 5 1 821.35 889.66 63.50 o 10 5 1 137.98 197.46 42.03 o 11 5 1 394.91 459.98 64.39 o -10 6 1 555.47 548.22 63.09 o -9 6 1 68.39 48.33 35.81 o -8 6 1 1525.38 1538.56 53.88 o -7 6 1 2070.41 2105.31 60.35 o -6 6 1 1518.45 1608.95 48.37 o -5 6 1 930.87 982.58 33.77 o -4 6 1 3148.41 3174.74 60.66 o -3 6 1 377.87 401.12 18.30 o -2 6 1 677.24 667.62 31.85 o -1 6 1 1215.39 1175.31 29.13 o 0 6 1 6556.99 6663.28 114.77 o 1 6 1 1501.46 1535.15 29.52 o 2 6 1 638.82 623.54 29.99 o 3 6 1 434.55 449.55 27.64 o 4 6 1 2910.33 2993.58 68.64 o 5 6 1 889.30 912.37 59.22 o 6 6 1 1669.88 1741.98 73.09 o 7 6 1 2165.48 2127.59 60.73 o 8 6 1 1495.16 1440.59 53.47 o 9 6 1 53.08 47.14 35.58 o 10 6 1 592.45 621.34 54.36 o -10 7 1 702.95 718.85 69.75 o -9 7 1 328.96 318.61 54.43 o -8 7 1 321.38 329.80 33.66 o -7 7 1 1935.37 1950.81 58.91 o -6 7 1 580.02 573.52 30.47 o -5 7 1 1943.16 1953.99 52.98 o -4 7 1 3171.36 3077.22 62.23 o -3 7 1 963.97 895.02 25.76 o -2 7 1 535.65 509.28 23.01 o -1 7 1 394.13 427.37 16.97 o 0 7 1 366.95 441.02 16.00 o 1 7 1 568.30 614.36 27.01 o 2 7 1 566.90 520.50 22.40 o 3 7 1 1005.77 916.62 29.44 o 4 7 1 3421.11 3214.10 85.26 o 5 7 1 2098.55 2093.25 63.06 o 6 7 1 539.00 559.74 34.89 o 7 7 1 1913.24 1968.26 59.76 o 8 7 1 246.45 241.38 31.36 o 9 7 1 299.16 291.11 42.96 o 10 7 1 692.66 659.17 59.24 o -10 8 1 620.54 651.04 71.82 o -9 8 1 115.64 78.37 40.46 o -8 8 1 261.65 318.55 34.67 o -7 8 1 817.46 849.44 48.31 o -6 8 1 290.53 275.60 32.95 o -5 8 1 186.93 214.27 21.40 o -4 8 1 1329.23 1286.94 41.23 o -3 8 1 327.17 341.64 20.17 o -2 8 1 1107.32 1159.24 56.83 o -1 8 1 3330.47 3347.49 64.58 o 0 8 1 2484.47 2491.98 59.31 o 1 8 1 3405.88 3382.63 63.69 o 2 8 1 1210.65 1250.30 35.25 o 3 8 1 340.90 370.72 20.75 o 4 8 1 1267.06 1218.24 38.90 o 5 8 1 154.55 187.09 36.36 o 6 8 1 320.73 357.87 34.86 o 7 8 1 876.76 951.31 41.46 o 8 8 1 301.15 289.51 35.00 o 9 8 1 114.11 52.96 34.79 o 10 8 1 617.22 639.86 69.49 o -9 9 1 149.18 175.34 45.04 o -8 9 1 268.82 303.74 41.80 o -7 9 1 548.91 563.95 35.91 o -6 9 1 153.89 185.95 25.06 o -5 9 1 949.08 936.97 36.85 o -4 9 1 3107.64 3020.49 75.54 o -3 9 1 22.91 34.24 13.66 o -2 9 1 1680.76 1702.32 40.91 o -1 9 1 851.72 913.17 31.57 o 0 9 1 541.16 640.03 22.37 o 1 9 1 755.39 798.80 29.78 o 2 9 1 1828.33 1900.02 48.18 o 3 9 1 17.62 16.41 15.30 o 4 9 1 3126.27 3201.76 73.32 o 5 9 1 909.08 836.89 62.77 o 6 9 1 163.51 163.61 26.16 o 7 9 1 539.33 590.93 44.59 o 8 9 1 261.16 258.09 36.03 o 9 9 1 183.86 132.76 37.84 o -9 10 1 17.75 -0.58 43.89 o -8 10 1 412.60 448.63 46.59 o -7 10 1 710.79 698.60 41.21 o -6 10 1 1189.95 1139.50 44.85 o -5 10 1 28.22 38.82 21.69 o -4 10 1 1696.75 1696.43 50.47 o -3 10 1 1742.03 1692.58 61.33 o -2 10 1 12.76 25.38 14.29 o -1 10 1 2176.51 2185.70 49.52 o 0 10 1 371.21 369.42 22.28 o 1 10 1 2286.36 2366.80 57.68 o 2 10 1 20.91 14.15 16.17 o 3 10 1 1745.63 1681.41 48.21 o 4 10 1 1843.10 1795.48 50.91 o 5 10 1 34.47 49.73 30.97 o 6 10 1 1063.53 1049.66 43.51 o 7 10 1 753.33 795.10 41.83 o 8 10 1 438.67 469.77 40.25 o 9 10 1 12.17 52.32 46.73 o -9 11 1 416.51 419.14 80.79 o -8 11 1 287.07 248.17 44.06 o -7 11 1 859.55 968.34 71.22 o -6 11 1 299.02 314.67 31.73 o -5 11 1 499.08 470.15 31.13 o -4 11 1 939.78 998.47 39.03 o -3 11 1 551.65 504.26 25.40 o -2 11 1 208.66 223.23 19.43 o -1 11 1 1156.11 1225.02 39.82 o 0 11 1 52.36 50.91 18.06 o 1 11 1 1068.46 1064.07 50.03 o 2 11 1 248.18 249.46 22.73 o 3 11 1 660.08 589.20 31.40 o 4 11 1 964.50 1004.49 39.82 o 5 11 1 481.39 511.21 36.92 o 6 11 1 320.32 279.19 31.07 o 7 11 1 857.03 850.98 46.28 o 8 11 1 276.33 237.73 49.06 o 9 11 1 462.14 418.21 65.55 o -8 12 1 448.81 531.73 55.12 o -7 12 1 657.25 617.72 51.62 o -6 12 1 664.07 582.39 39.87 o -5 12 1 26.25 26.85 24.77 o -4 12 1 235.78 225.16 26.10 o -3 12 1 1145.22 1158.57 41.95 o -2 12 1 4.39 2.82 19.62 o -1 12 1 580.43 582.30 31.53 o 0 12 1 1270.91 1271.00 43.90 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