#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181063 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214366.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_2214366_Fobs loop_ _publ_author_name 'Ye, Yong-Hao' 'Han, Yue' 'Chen, Ting-Ting' 'Liu, Chang-Hong' _publ_section_title ; [N,N'-Bis(salicylidene)benzene-1,2-diaminato]iron(II) ; _journal_coeditor_code OM2132 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1963 _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 5.4675 _cell_length_b 16.6161 _cell_length_c 17.3100 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file om2132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.03 _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 0 402.52 437.13 28.06 o 4 0 0 1590.38 1591.01 56.96 o 6 0 0 197.25 234.49 63.23 o 1 1 0 114.45 159.69 8.61 o 2 1 0 4024.17 4344.97 68.75 o 3 1 0 536.90 541.87 23.26 o 4 1 0 546.33 440.17 23.42 o 5 1 0 1.25 2.37 18.29 o 6 1 0 289.96 233.71 43.08 o 0 2 0 25291.93 27271.54 628.36 o 1 2 0 266.41 289.61 10.39 o 2 2 0 1956.39 1969.37 40.32 o 3 2 0 484.29 509.83 24.48 o 4 2 0 1112.65 1043.53 35.80 o 5 2 0 19.78 19.22 17.54 o 6 2 0 168.43 249.27 87.64 o 1 3 0 40.60 69.37 7.04 o 2 3 0 72.57 120.04 10.33 o 3 3 0 1633.51 1691.16 38.97 o 4 3 0 245.11 220.24 27.18 o 5 3 0 691.65 530.13 115.51 o 6 3 0 6.43 34.04 34.15 o 0 4 0 7068.78 7763.49 158.18 o 1 4 0 235.03 256.63 16.29 o 2 4 0 102.43 101.56 9.90 o 3 4 0 1376.95 1322.88 35.96 o 4 4 0 634.83 603.57 36.28 o 5 4 0 23.12 34.73 30.53 o 6 4 0 130.42 211.39 62.59 o 1 5 0 672.75 749.78 23.47 o 2 5 0 1311.90 1423.22 30.74 o 3 5 0 162.68 160.05 14.31 o 4 5 0 164.81 185.09 20.63 o 5 5 0 217.25 246.93 29.80 o 6 5 0 11.95 -21.70 29.85 o 0 6 0 1599.40 1483.81 41.80 o 1 6 0 109.67 148.85 12.27 o 2 6 0 384.20 408.23 16.53 o 3 6 0 121.06 119.43 14.32 o 4 6 0 404.53 373.07 34.35 o 5 6 0 0.48 -5.31 18.77 o 6 6 0 70.51 43.41 31.07 o 1 7 0 2096.90 2225.91 51.22 o 2 7 0 387.71 405.87 24.94 o 3 7 0 35.93 35.13 15.75 o 4 7 0 1.82 1.95 18.14 o 5 7 0 673.31 593.53 53.85 o 6 7 0 8.53 28.35 30.03 o 0 8 0 1719.40 1720.04 50.14 o 1 8 0 1760.00 1732.67 44.80 o 2 8 0 145.85 166.30 18.51 o 3 8 0 1440.08 1317.61 48.35 o 4 8 0 6.54 18.03 19.70 o 5 8 0 5.91 21.24 21.14 o 6 8 0 37.66 62.85 34.96 o 1 9 0 3576.10 3583.49 70.21 o 2 9 0 61.55 61.24 14.96 o 3 9 0 1.75 23.92 19.19 o 4 9 0 54.18 49.00 22.60 o 5 9 0 813.26 702.48 45.42 o 6 9 0 11.83 20.07 33.82 o 0 10 0 701.83 696.90 32.72 o 1 10 0 1403.07 1300.40 37.69 o 2 10 0 194.17 209.28 20.48 o 3 10 0 1109.84 1017.19 44.95 o 4 10 0 9.21 -11.01 19.59 o 5 10 0 2.18 -3.14 21.66 o 1 11 0 2372.55 2226.48 52.77 o 2 11 0 1741.92 1506.11 43.89 o 3 11 0 436.73 462.62 34.78 o 4 11 0 160.53 149.64 27.61 o 5 11 0 580.11 590.71 44.63 o 0 12 0 892.37 888.13 54.90 o 1 12 0 164.06 171.07 23.48 o 2 12 0 256.30 231.24 27.02 o 3 12 0 927.25 897.28 46.69 o 4 12 0 114.23 148.17 28.64 o 5 12 0 5.12 35.97 26.28 o 1 13 0 542.23 563.04 39.78 o 2 13 0 136.51 97.45 37.84 o 3 13 0 14.13 26.74 25.07 o 4 13 0 54.23 45.68 25.21 o 5 13 0 367.04 368.84 44.98 o 0 14 0 122.25 87.91 32.84 o 1 14 0 203.24 200.81 26.02 o 2 14 0 244.45 267.68 30.80 o 3 14 0 7.47 -16.62 21.42 o 4 14 0 13.46 41.45 25.96 o 1 15 0 104.64 143.39 25.01 o 2 15 0 389.02 399.98 42.19 o 3 15 0 107.93 108.63 27.33 o 4 15 0 5.26 25.64 23.95 o 0 16 0 623.29 644.41 56.20 o 1 16 0 0.51 -5.97 20.54 o 2 16 0 43.33 50.92 28.74 o 3 16 0 31.11 37.14 28.34 o 4 16 0 16.16 12.92 24.01 o 1 17 0 165.49 209.05 36.24 o 2 17 0 283.58 298.86 39.97 o 3 17 0 102.53 140.24 32.81 o 0 18 0 855.80 823.62 75.01 o 1 18 0 11.66 -24.97 32.56 o 2 18 0 95.91 73.79 28.93 o 3 18 0 2.34 30.08 51.37 o 1 19 0 0.56 29.26 27.62 o 2 19 0 451.00 443.12 70.76 o 0 20 0 483.72 330.18 81.91 o 1 20 0 22.35 37.39 29.01 o 1 0 1 4060.48 4562.21 72.29 o 2 0 1 3318.10 3384.02 55.45 o 3 0 1 5634.10 5669.13 113.30 o 4 0 1 93.39 94.78 17.20 o 5 0 1 5.68 5.46 17.98 o 6 0 1 67.51 65.22 29.77 o -6 1 1 21.86 44.46 49.69 o -5 1 1 1019.87 887.95 39.28 o -4 1 1 186.59 187.50 18.23 o -3 1 1 328.31 371.84 19.70 o -2 1 1 213.98 256.55 15.98 o 0 1 1 5255.21 5930.18 118.21 o 1 1 1 1321.20 1502.79 27.68 o 2 1 1 196.82 229.60 12.31 o 3 1 1 309.41 343.59 19.98 o 4 1 1 183.38 146.23 21.39 o 5 1 1 1064.66 874.86 44.27 o 6 1 1 16.49 32.65 26.79 o -6 2 1 0.60 12.90 26.37 o -5 2 1 68.75 68.27 20.06 o -4 2 1 295.59 283.59 22.51 o -2 2 1 350.41 385.03 17.34 o -1 2 1 509.92 611.45 15.27 o 0 2 1 8.13 2.34 1.72 o 1 2 1 612.38 709.87 19.90 o 2 2 1 324.22 413.54 19.97 o 4 2 1 269.96 258.64 24.33 o 5 2 1 66.14 40.56 19.81 o 6 2 1 0.70 -20.76 49.34 o -6 3 1 13.93 69.62 34.20 o -5 3 1 226.46 215.89 34.48 o -4 3 1 486.67 463.22 33.08 o -3 3 1 787.41 803.27 26.43 o -2 3 1 1561.32 1540.30 30.27 o -1 3 1 2642.95 2924.77 52.62 o 0 3 1 4359.06 3992.98 71.21 o 1 3 1 2975.90 3122.84 52.85 o 2 3 1 1429.02 1417.46 37.09 o 3 3 1 769.44 727.23 26.66 o 4 3 1 457.51 419.56 35.33 o 5 3 1 230.04 220.56 27.22 o -6 4 1 32.46 144.17 51.01 o -5 4 1 161.02 189.48 21.67 o -4 4 1 350.89 322.98 20.37 o -3 4 1 2220.56 2075.55 43.29 o -2 4 1 116.57 113.49 10.13 o -1 4 1 378.11 403.86 13.88 o 0 4 1 5184.38 5791.09 85.07 o 1 4 1 432.94 463.33 15.34 o 2 4 1 159.86 161.06 12.90 o 3 4 1 2179.76 2167.58 54.08 o 4 4 1 340.64 357.33 29.93 o 5 4 1 145.80 152.08 29.64 o 6 4 1 24.46 94.14 41.80 o -6 5 1 3.49 54.72 33.54 o -5 5 1 149.94 138.08 22.31 o -4 5 1 320.65 288.03 27.45 o -3 5 1 113.57 106.09 12.63 o -2 5 1 436.42 490.70 17.42 o -1 5 1 104.51 148.60 10.40 o 0 5 1 370.19 399.46 15.56 o 1 5 1 150.75 222.52 11.94 o 2 5 1 493.41 543.39 23.03 o 3 5 1 152.61 164.15 16.25 o 4 5 1 323.05 368.49 28.96 o 5 5 1 150.58 169.56 54.10 o 6 5 1 4.43 69.14 25.02 o -6 6 1 45.62 84.55 42.08 o -5 6 1 42.42 50.48 21.57 o -4 6 1 311.78 270.43 26.98 o -3 6 1 575.58 508.11 23.02 o -2 6 1 593.52 608.80 20.49 o -1 6 1 1287.40 1292.28 27.73 o 0 6 1 2039.50 2223.40 41.93 o 1 6 1 1204.93 1174.57 28.68 o 2 6 1 638.94 648.59 22.48 o 3 6 1 536.24 539.26 25.20 o 4 6 1 278.11 268.41 31.61 o 5 6 1 32.85 30.75 24.85 o 6 6 1 44.15 112.14 34.53 o -6 7 1 38.40 135.50 55.66 o -5 7 1 39.06 68.76 25.27 o -4 7 1 222.06 213.39 26.01 o -3 7 1 40.43 31.62 15.99 o -2 7 1 2026.46 1926.71 40.12 o -1 7 1 63.98 71.10 10.15 o 0 7 1 2903.54 2873.11 50.03 o 1 7 1 94.71 96.15 10.92 o 2 7 1 2018.77 1898.09 42.53 o 3 7 1 58.93 56.33 13.85 o 4 7 1 256.64 278.00 40.62 o 5 7 1 39.79 43.93 26.97 o 6 7 1 41.97 33.54 45.69 o -6 8 1 108.74 57.88 35.27 o -5 8 1 142.38 125.56 29.70 o -4 8 1 562.68 549.32 36.01 o -3 8 1 165.20 163.25 19.80 o -2 8 1 307.54 325.92 18.02 o -1 8 1 1223.52 1180.13 34.95 o 0 8 1 7302.64 7836.35 118.98 o 1 8 1 1119.09 1076.39 26.84 o 2 8 1 331.74 348.71 18.23 o 3 8 1 148.90 140.62 22.09 o 4 8 1 563.05 538.81 41.99 o 5 8 1 147.53 124.81 26.30 o 6 8 1 114.66 145.10 32.05 o -6 9 1 75.26 58.70 37.41 o -5 9 1 23.29 45.84 27.04 o -4 9 1 83.44 81.83 27.93 o -3 9 1 336.60 380.38 30.17 o -2 9 1 3336.27 3074.91 64.75 o -1 9 1 784.59 710.77 25.96 o 0 9 1 1886.07 2023.86 40.82 o 1 9 1 747.53 708.09 22.50 o 2 9 1 3337.71 3150.94 79.67 o 3 9 1 361.02 317.45 34.18 o 4 9 1 98.99 82.56 22.99 o 5 9 1 24.45 36.79 23.29 o 6 9 1 77.21 98.64 32.02 o -5 10 1 124.40 169.76 32.56 o -4 10 1 531.67 507.61 44.36 o -3 10 1 356.71 318.95 29.42 o -2 10 1 923.16 853.24 31.73 o -1 10 1 347.26 415.42 22.59 o 0 10 1 1868.46 1837.92 39.28 o 1 10 1 297.08 294.37 20.79 o 2 10 1 910.23 876.95 32.49 o 3 10 1 373.84 338.16 30.97 o 4 10 1 540.61 524.63 38.56 o 5 10 1 122.23 119.92 28.18 o -5 11 1 55.74 59.69 49.82 o -4 11 1 68.84 75.86 24.52 o -3 11 1 341.44 305.98 30.22 o -2 11 1 4088.45 3573.90 88.21 o -1 11 1 225.33 238.80 20.90 o 0 11 1 290.51 292.21 24.81 o 1 11 1 223.38 193.67 19.79 o 2 11 1 4027.15 3590.65 76.22 o 3 11 1 320.59 333.09 35.54 o 4 11 1 68.36 52.92 22.93 o 5 11 1 58.72 116.55 43.25 o -5 12 1 65.67 107.26 29.28 o -4 12 1 343.19 330.77 35.83 o -3 12 1 345.37 313.61 31.27 o -2 12 1 823.60 791.58 56.90 o -1 12 1 111.47 104.34 18.54 o 0 12 1 948.57 911.33 38.42 o 1 12 1 118.00 108.28 19.10 o 2 12 1 806.07 786.48 38.29 o 3 12 1 367.64 411.34 34.86 o 4 12 1 348.25 330.66 35.42 o 5 12 1 67.31 11.71 26.33 o -5 13 1 146.12 115.92 33.06 o -4 13 1 129.95 118.00 27.54 o -3 13 1 98.97 108.56 26.29 o -2 13 1 1791.68 1612.62 66.67 o -1 13 1 272.44 267.83 23.78 o 0 13 1 10.53 1.81 18.88 o 1 13 1 281.63 290.90 28.12 o 2 13 1 1870.26 1720.09 55.64 o 3 13 1 84.29 69.43 24.39 o 4 13 1 132.51 107.65 28.04 o 5 13 1 147.26 112.06 27.20 o -4 14 1 24.52 -11.80 21.64 o -3 14 1 387.54 363.49 36.87 o -2 14 1 37.51 18.86 19.02 o -1 14 1 174.57 170.55 25.34 o 0 14 1 362.75 345.21 30.43 o 1 14 1 172.88 202.39 26.45 o 2 14 1 24.57 27.10 21.59 o 3 14 1 378.27 347.76 35.56 o 4 14 1 34.05 34.99 24.77 o -4 15 1 114.08 65.59 26.89 o -3 15 1 60.51 84.69 25.74 o -2 15 1 221.71 212.28 34.88 o -1 15 1 167.86 228.35 27.16 o 0 15 1 67.15 76.16 24.39 o 1 15 1 174.91 180.00 32.05 o 2 15 1 234.13 298.86 61.26 o 3 15 1 74.87 44.96 25.14 o 4 15 1 129.49 145.54 47.10 o -4 16 1 8.05 39.32 26.47 o -3 16 1 284.99 268.53 33.00 o -2 16 1 122.02 146.54 41.14 o -1 16 1 62.42 108.75 29.79 o 0 16 1 2.20 -12.83 20.02 o 1 16 1 57.58 58.69 30.67 o 2 16 1 122.41 164.52 48.13 o 3 16 1 269.30 248.12 38.77 o 4 16 1 14.21 44.17 26.10 o -3 17 1 33.95 65.42 32.34 o -2 17 1 32.21 45.21 26.61 o -1 17 1 146.51 96.47 29.37 o 0 17 1 157.89 169.40 27.98 o 1 17 1 141.66 177.72 39.42 o 2 17 1 34.19 26.58 27.31 o 3 17 1 27.90 45.47 32.87 o -3 18 1 186.93 270.50 83.79 o -2 18 1 62.77 122.96 33.58 o -1 18 1 115.99 102.47 29.91 o 0 18 1 2.03 4.78 21.60 o 1 18 1 105.33 113.15 53.74 o 2 18 1 63.73 70.71 30.15 o 3 18 1 193.99 179.11 56.03 o -2 19 1 21.87 39.86 48.76 o -1 19 1 236.45 244.00 37.74 o 0 19 1 31.03 77.43 24.08 o 1 19 1 236.19 214.21 36.17 o 2 19 1 24.71 89.52 32.59 o -1 20 1 93.89 169.88 45.69 o 0 20 1 17.76 101.81 30.95 o 1 20 1 105.19 208.05 58.79 o 0 0 2 20461.95 22323.01 433.35 o 1 0 2 623.88 883.63 17.95 o 2 0 2 16.48 29.29 7.90 o 3 0 2 456.71 473.25 20.25 o 4 0 2 299.83 304.00 20.99 o 5 0 2 742.83 741.35 41.80 o 6 0 2 50.57 16.94 27.03 o -6 1 2 116.27 77.73 29.85 o -5 1 2 44.89 77.76 21.58 o -4 1 2 683.85 623.00 27.49 o -3 1 2 1832.13 1846.88 44.36 o -2 1 2 1303.83 1403.64 32.35 o -1 1 2 12675.46 13089.81 451.40 o 0 1 2 514.97 515.12 19.41 o 1 1 2 12389.25 13006.81 221.29 o 2 1 2 1274.70 1391.84 26.64 o 3 1 2 1966.73 1935.74 37.10 o 4 1 2 712.32 712.33 31.92 o 5 1 2 39.19 46.67 24.40 o 6 1 2 126.51 161.91 34.84 o -6 2 2 266.95 209.64 36.63 o -5 2 2 301.78 325.44 40.86 o -4 2 2 915.70 888.35 34.62 o -3 2 2 1123.27 1124.81 28.76 o -2 2 2 1238.28 1227.40 28.87 o -1 2 2 4148.69 4556.94 85.09 o 0 2 2 17235.19 19066.02 287.47 o 1 2 2 3864.69 4295.35 81.58 o 2 2 2 1135.75 1119.62 29.79 o 3 2 2 1124.09 1094.42 29.66 o 4 2 2 943.10 879.99 31.12 o 5 2 2 315.60 287.70 35.18 o 6 2 2 257.15 277.50 50.38 o -6 3 2 64.35 80.48 27.73 o -5 3 2 108.35 101.23 23.63 o -4 3 2 216.05 226.52 25.45 o -3 3 2 908.17 868.47 23.59 o -2 3 2 5020.10 5152.45 74.13 o -1 3 2 2125.86 2074.54 45.43 o 0 3 2 3383.02 3556.83 58.32 o 1 3 2 2396.59 2367.91 38.62 o 2 3 2 5064.37 5119.49 98.38 o 3 3 2 968.35 964.67 34.35 o 4 3 2 212.34 234.80 22.56 o 5 3 2 132.10 164.02 27.54 o 6 3 2 64.69 92.53 61.59 o -6 4 2 110.78 135.77 32.57 o -5 4 2 168.08 120.48 48.44 o -4 4 2 329.76 323.92 22.16 o -3 4 2 65.32 60.68 10.64 o -2 4 2 2843.78 2930.95 57.09 o -1 4 2 1130.71 1150.58 25.01 o 0 4 2 577.66 705.30 18.36 o 1 4 2 956.22 975.39 25.53 o 2 4 2 2741.59 2777.45 55.13 o 3 4 2 91.69 98.04 14.18 o 4 4 2 340.61 326.49 24.19 o 5 4 2 141.14 61.75 31.26 o 6 4 2 93.52 142.12 62.68 o -6 5 2 44.74 51.71 44.44 o -5 5 2 261.21 302.17 50.25 o -4 5 2 147.59 146.05 19.51 o -3 5 2 0.42 -0.96 10.24 o -2 5 2 578.67 543.74 21.48 o -1 5 2 1328.42 1319.41 27.69 o 0 5 2 947.58 1085.03 23.17 o 1 5 2 1285.20 1306.96 30.09 o 2 5 2 579.42 618.82 19.49 o 3 5 2 5.10 10.12 10.06 o 4 5 2 145.38 146.54 22.97 o 5 5 2 286.07 282.63 45.09 o 6 5 2 54.69 63.94 33.17 o -6 6 2 151.37 169.68 57.52 o -5 6 2 132.65 172.10 32.28 o -4 6 2 352.49 389.87 37.14 o -3 6 2 997.06 891.32 31.55 o -2 6 2 1142.86 1077.24 28.13 o -1 6 2 295.32 365.08 14.73 o 0 6 2 231.59 200.87 10.97 o 1 6 2 288.38 330.39 24.47 o 2 6 2 1041.79 991.45 25.33 o 3 6 2 902.13 857.33 28.47 o 4 6 2 356.25 356.86 28.98 o 5 6 2 114.44 104.47 29.19 o 6 6 2 150.66 164.61 66.71 o -6 7 2 55.23 112.99 43.30 o -5 7 2 280.59 206.76 39.81 o -4 7 2 31.63 33.00 16.93 o -3 7 2 159.11 159.24 20.71 o -2 7 2 840.34 746.99 22.36 o -1 7 2 710.28 734.68 21.81 o 0 7 2 2215.88 2328.92 42.39 o 1 7 2 824.60 894.21 25.13 o 2 7 2 823.46 729.97 29.91 o 3 7 2 178.46 185.51 18.41 o 4 7 2 33.85 8.67 22.03 o 5 7 2 292.54 278.60 37.29 o 6 7 2 60.71 73.31 35.29 o -6 8 2 90.81 180.15 62.29 o -5 8 2 28.69 53.78 21.40 o -4 8 2 199.62 200.62 23.29 o -3 8 2 737.91 667.12 35.12 o -2 8 2 1393.11 1258.36 31.78 o -1 8 2 1147.09 1178.22 29.46 o 0 8 2 1151.28 1116.98 27.20 o 1 8 2 1252.41 1294.92 32.59 o 2 8 2 1418.32 1290.41 34.96 o 3 8 2 698.03 680.62 34.90 o 4 8 2 215.57 229.75 32.67 o 5 8 2 28.27 30.66 26.44 o 6 8 2 90.44 110.78 30.04 o -6 9 2 88.67 48.13 80.86 o -5 9 2 362.61 334.37 39.06 o -4 9 2 38.55 32.70 15.21 o -3 9 2 165.94 131.64 19.65 o -2 9 2 284.00 301.28 18.51 o -1 9 2 2754.38 2731.33 56.48 o 0 9 2 3456.02 3798.71 65.71 o 1 9 2 2772.55 2706.94 56.12 o 2 9 2 304.59 311.47 24.32 o 3 9 2 139.37 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