#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228985.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_2228985_Fobs loop_ _publ_author_name 'Guo, Hang-Ming' _publ_section_title ; Bis{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-\k^2^O^1^,O^2^}tris(nitrato-\k^2^O,O')methanolsamarium(III) ; _journal_coeditor_code BV2165 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m184 _journal_page_last m185 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.402 _cell_angle_beta 85.738 _cell_angle_gamma 79.230 _cell_length_a 7.8547 _cell_length_b 14.6893 _cell_length_c 16.5900 _exptl_crystal_F_000 857.83 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bv2165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.32 _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 39917.71 41608.23 1758.48 o 2 0 0 5642.77 9162.20 232.55 o 3 0 0 3805.18 3185.19 59.09 o 4 0 0 4617.46 5021.45 83.65 o 5 0 0 2945.35 2771.36 50.80 o 6 0 0 2104.17 2042.69 63.89 o 7 0 0 665.46 702.16 88.64 o 8 0 0 737.69 707.62 97.82 o 9 0 0 132.58 107.37 41.06 o -9 1 0 365.71 268.43 49.93 o -8 1 0 92.29 110.45 27.77 o -7 1 0 1102.91 1072.04 56.12 o -6 1 0 1164.88 1156.42 67.00 o -5 1 0 335.57 329.16 19.52 o -4 1 0 2261.64 2172.99 55.11 o -3 1 0 7642.91 7472.41 123.72 o -2 1 0 4548.29 5159.15 118.31 o -1 1 0 1847.95 1371.09 46.96 o 1 1 0 7731.67 7319.10 376.07 o 2 1 0 11631.87 14192.75 325.33 o 3 1 0 2298.21 2789.36 61.86 o 4 1 0 84.77 68.98 10.56 o 5 1 0 634.26 537.13 22.30 o 6 1 0 7.26 19.80 13.23 o 7 1 0 60.56 46.80 19.91 o 8 1 0 34.11 41.26 30.02 o 9 1 0 20.28 5.85 32.32 o -8 2 0 63.57 64.52 27.02 o -7 2 0 13.45 42.20 20.81 o -6 2 0 508.51 547.78 52.05 o -5 2 0 556.26 564.77 17.58 o -4 2 0 125.95 105.18 7.88 o -3 2 0 887.15 854.35 24.51 o -2 2 0 6579.25 6925.73 135.62 o -1 2 0 6994.53 8120.88 205.42 o 0 2 0 10725.60 11202.99 290.65 o 1 2 0 696.84 994.73 62.65 o 2 2 0 19683.06 21598.72 424.39 o 3 2 0 3412.01 3258.00 70.59 o 4 2 0 36.40 19.61 6.62 o 5 2 0 346.06 320.04 17.04 o 6 2 0 1804.10 1757.01 65.10 o 7 2 0 968.99 921.57 48.91 o 8 2 0 788.95 787.84 65.38 o 9 2 0 284.49 224.79 45.73 o -8 3 0 831.70 798.32 68.74 o -7 3 0 1352.87 1478.78 86.72 o -6 3 0 1252.95 1232.73 54.18 o -5 3 0 2263.49 2194.23 45.55 o -4 3 0 7278.85 7505.21 138.04 o -3 3 0 11255.91 10812.07 178.29 o -2 3 0 6094.92 5360.99 107.11 o -1 3 0 16886.77 18568.86 351.15 o 0 3 0 4749.10 4108.00 97.05 o 1 3 0 215.67 118.00 13.98 o 2 3 0 26410.28 27573.12 691.77 o 3 3 0 20065.88 21437.35 425.25 o 4 3 0 5329.54 5030.71 97.93 o 5 3 0 1973.78 2025.02 44.69 o 6 3 0 566.23 545.82 34.53 o 7 3 0 581.80 583.80 39.76 o 8 3 0 923.01 866.43 51.90 o 9 3 0 233.37 221.14 43.81 o -8 4 0 365.23 369.58 50.39 o -7 4 0 1547.20 1294.60 104.45 o -6 4 0 1244.64 1346.21 85.16 o -5 4 0 658.68 696.80 37.11 o -4 4 0 254.55 192.83 13.51 o -3 4 0 2878.93 3166.27 82.09 o -2 4 0 5970.66 6578.57 117.64 o -1 4 0 7423.61 8605.28 166.08 o 0 4 0 942.22 1391.18 28.77 o 1 4 0 839.41 977.33 26.20 o 2 4 0 5280.98 5131.03 116.57 o 3 4 0 620.57 609.55 55.82 o 4 4 0 19.63 21.12 8.45 o 5 4 0 1035.42 1001.20 29.65 o 6 4 0 6.69 20.75 11.83 o 7 4 0 3.54 0.00 12.18 o 8 4 0 25.22 21.35 17.40 o 9 4 0 49.02 29.89 22.18 o -8 5 0 43.19 82.59 38.15 o -7 5 0 5.49 7.81 27.89 o -6 5 0 26.93 39.46 16.25 o -5 5 0 49.02 53.50 12.77 o -4 5 0 175.33 154.19 14.04 o -3 5 0 570.20 464.30 18.62 o -2 5 0 701.46 585.12 17.70 o -1 5 0 4520.07 4907.18 89.42 o 0 5 0 1738.12 1398.14 27.47 o 1 5 0 1811.65 1482.00 38.28 o 2 5 0 3307.49 3331.80 78.76 o 3 5 0 3327.75 3114.01 106.40 o 4 5 0 5193.13 5351.64 99.87 o 5 5 0 2927.36 2840.68 75.67 o 6 5 0 1604.32 1540.21 59.11 o 7 5 0 530.60 549.94 37.46 o 8 5 0 252.62 245.07 31.12 o 9 5 0 188.14 135.39 45.16 o -7 6 0 971.15 931.21 91.04 o -6 6 0 1433.92 1458.37 49.57 o -5 6 0 1878.50 1768.19 53.21 o -4 6 0 1800.33 1772.71 59.86 o -3 6 0 5229.20 5254.07 108.51 o -2 6 0 1920.58 1556.86 35.21 o -1 6 0 5455.26 5000.48 91.98 o 0 6 0 14633.74 15746.07 291.96 o 1 6 0 11619.76 12391.88 237.81 o 2 6 0 5265.36 4935.05 99.83 o 3 6 0 5823.07 5421.61 94.33 o 4 6 0 2715.94 2744.40 62.32 o 5 6 0 3038.28 2942.56 78.33 o 6 6 0 1412.46 1231.75 76.36 o 7 6 0 750.50 713.84 60.91 o 8 6 0 81.71 93.54 23.50 o 9 6 0 28.56 31.34 25.80 o -7 7 0 506.96 526.54 69.97 o -6 7 0 272.87 261.89 23.92 o -5 7 0 801.78 814.60 44.82 o -4 7 0 1660.81 1616.59 60.91 o -3 7 0 671.66 651.15 32.55 o -2 7 0 722.10 636.75 24.49 o -1 7 0 516.28 589.11 15.85 o 0 7 0 66.49 79.72 8.33 o 1 7 0 51.30 40.32 6.47 o 2 7 0 20.80 13.15 6.58 o 3 7 0 192.18 249.56 30.05 o 4 7 0 356.00 491.43 19.19 o 5 7 0 0.12 13.09 9.21 o 6 7 0 51.45 95.82 17.90 o 7 7 0 11.97 0.00 16.31 o 8 7 0 1.78 21.65 21.23 o 9 7 0 10.04 0.00 25.93 o -7 8 0 176.38 193.20 48.82 o -6 8 0 116.47 149.25 20.83 o -5 8 0 219.97 229.96 36.58 o -4 8 0 109.49 148.87 20.66 o -3 8 0 1170.17 1111.96 37.00 o -2 8 0 2362.62 2175.27 55.08 o -1 8 0 2932.44 2543.64 56.98 o 0 8 0 2813.84 3049.36 73.11 o 1 8 0 6562.24 6847.95 138.64 o 2 8 0 5411.27 5239.09 120.66 o 3 8 0 2155.34 1970.50 53.23 o 4 8 0 105.03 83.98 15.92 o 5 8 0 1032.82 1030.27 34.35 o 6 8 0 920.16 953.65 43.26 o 7 8 0 678.22 679.77 40.08 o 8 8 0 411.87 436.23 37.08 o -6 9 0 998.22 1143.43 47.07 o -5 9 0 1741.06 1736.82 56.43 o -4 9 0 1362.25 1377.91 45.66 o -3 9 0 1958.30 1806.13 52.38 o -2 9 0 5303.79 5039.31 116.65 o -1 9 0 2431.46 2465.04 64.10 o 0 9 0 703.42 661.69 26.02 o 1 9 0 2769.13 2615.51 61.20 o 2 9 0 4281.65 3794.43 92.19 o 3 9 0 3215.75 3273.81 82.48 o 4 9 0 910.81 1021.23 36.32 o 5 9 0 885.18 816.91 40.63 o 6 9 0 1033.74 1033.08 43.95 o 7 9 0 351.97 395.82 30.30 o 8 9 0 100.43 103.52 23.46 o -6 10 0 209.20 205.88 24.69 o -5 10 0 275.80 260.01 29.80 o -4 10 0 311.38 359.33 29.51 o -3 10 0 72.44 103.89 24.66 o -2 10 0 568.20 569.61 23.51 o -1 10 0 577.04 675.07 32.54 o 0 10 0 139.46 126.99 16.00 o 1 10 0 303.85 432.45 22.56 o 2 10 0 50.74 42.08 11.30 o 3 10 0 37.03 51.32 14.56 o 4 10 0 24.94 17.53 12.16 o 5 10 0 35.99 56.62 18.50 o 6 10 0 4.59 4.96 15.87 o 7 10 0 49.72 70.46 30.22 o 8 10 0 71.27 46.25 18.82 o -5 11 0 267.03 315.29 26.63 o -4 11 0 238.13 294.57 30.01 o -3 11 0 484.49 534.66 29.44 o -2 11 0 1173.34 1136.67 46.65 o -1 11 0 748.93 798.58 37.71 o 0 11 0 791.41 770.79 45.22 o 1 11 0 1275.83 1317.01 66.65 o 2 11 0 1033.29 987.60 36.93 o 3 11 0 1346.48 1392.09 45.86 o 4 11 0 1382.32 1438.04 47.90 o 5 11 0 1596.54 1525.09 64.64 o 6 11 0 936.86 984.59 88.80 o 7 11 0 375.75 401.43 50.83 o -5 12 0 672.49 662.26 36.26 o -4 12 0 1422.86 1340.29 46.84 o -3 12 0 2179.87 2166.53 75.83 o -2 12 0 1238.78 1422.94 63.59 o -1 12 0 971.23 1028.90 45.46 o 0 12 0 2572.27 2493.34 78.05 o 1 12 0 681.75 672.51 35.35 o 2 12 0 14.92 6.80 16.55 o 3 12 0 447.30 527.41 28.93 o 4 12 0 1155.15 1146.35 59.92 o 5 12 0 601.78 547.41 37.56 o 6 12 0 336.60 257.74 37.33 o 7 12 0 58.18 71.19 35.77 o -4 13 0 183.51 133.67 33.83 o -3 13 0 149.67 167.64 33.50 o -2 13 0 109.63 101.07 20.96 o -1 13 0 15.88 36.44 16.73 o 0 13 0 42.68 34.27 15.58 o 1 13 0 19.89 20.34 14.97 o 2 13 0 368.20 320.18 34.86 o 3 13 0 469.53 459.38 29.04 o 4 13 0 154.45 141.39 33.48 o 5 13 0 183.31 168.78 27.25 o 6 13 0 99.80 85.88 29.13 o 7 13 0 57.23 62.44 36.92 o -3 14 0 227.17 240.34 31.25 o -2 14 0 580.11 651.85 42.34 o -1 14 0 1210.68 1230.33 73.78 o 0 14 0 936.96 891.88 44.36 o 1 14 0 258.81 302.27 27.52 o 2 14 0 857.97 927.62 42.21 o 3 14 0 1465.47 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3262.14 3003.52 60.43 o 3 -7 1 4526.05 4374.82 93.37 o 4 -7 1 2228.13 2231.47 61.87 o 5 -7 1 1016.47 1076.96 40.29 o 6 -7 1 874.02 857.80 34.43 o 7 -7 1 608.50 529.70 67.82 o -9 -6 1 149.94 163.07 34.18 o -8 -6 1 328.51 368.72 35.42 o -7 -6 1 884.22 842.28 45.10 o -6 -6 1 1568.63 1489.44 56.35 o -5 -6 1 2325.02 2372.71 59.22 o -4 -6 1 680.82 648.14 22.95 o -3 -6 1 2243.82 2030.91 52.07 o -2 -6 1 4520.50 4407.33 102.08 o -1 -6 1 7648.82 7852.34 180.85 o 0 -6 1 7772.99 8951.02 159.60 o 1 -6 1 5382.99 6155.84 120.34 o 2 -6 1 122.55 59.72 7.42 o 3 -6 1 701.71 649.95 26.51 o 4 -6 1 127.82 111.66 16.00 o 5 -6 1 11.51 30.48 12.31 o 6 -6 1 2.52 14.17 14.71 o 7 -6 1 58.16 64.16 33.48 o -9 -5 1 33.37 2.15 22.50 o -8 -5 1 1.88 13.20 18.05 o -7 -5 1 210.52 185.97 46.15 o -6 -5 1 16.06 36.35 14.72 o -5 -5 1 193.09 204.28 24.82 o -4 -5 1 49.89 56.74 9.82 o -3 -5 1 21.61 26.68 5.27 o -2 -5 1 12.79 1.27 5.56 o -1 -5 1 2002.36 2054.25 64.93 o 0 -5 1 6762.12 7429.67 150.66 o 1 -5 1 1410.23 1264.16 27.33 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