#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225304.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_2225304_Fobs loop_ _publ_author_name 'Kojima, Yoshihiro' 'Kato, Kazuya' 'Yamamoto, Yuuki' 'Inoue, Katsuya' 'Hayami, Shinya' _publ_section_title ; Bis(1H-imidazole-\kN^3^){2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^4^O,N,N',O'}iron(III) perchlorate ; _journal_coeditor_code KJ2139 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m302 _journal_page_last m303 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.508 _cell_angle_gamma 90.000 _cell_length_a 10.4898 _cell_length_b 16.4312 _cell_length_c 14.7729 _exptl_crystal_F_000 1180.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file kj2139Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title sh81m _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.82 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2 0 0 3910.33 3743.26 36.33 o 3 0 0 12583.64 10930.38 72.62 o 4 0 0 820.18 748.25 36.37 o 5 0 0 372.06 318.03 41.75 o 6 0 0 3454.76 3271.50 82.30 o 7 0 0 146.49 185.88 74.37 o 8 0 0 2196.09 1690.06 396.09 o 9 0 0 73.91 48.68 68.22 o 10 0 0 1731.93 2037.46 157.59 o 11 0 0 226.02 171.85 130.15 o 12 0 0 454.40 555.45 104.08 o 13 0 0 23.92 3.44 110.06 o 1 1 0 12213.73 9939.47 3406.29 o 2 1 0 989.25 1166.63 115.77 o 3 1 0 566.38 598.56 25.14 o 4 1 0 1568.40 1546.35 49.72 o 5 1 0 504.51 486.47 52.58 o 6 1 0 1786.69 1543.59 61.75 o 7 1 0 63.90 41.74 21.90 o 8 1 0 215.16 219.14 49.31 o 9 1 0 56.62 70.83 39.80 o 10 1 0 11.82 44.57 42.23 o 11 1 0 19.86 89.10 62.18 o 12 1 0 128.16 178.62 79.77 o 13 1 0 139.32 214.07 111.40 o 0 2 0 3680.63 2031.65 1552.11 o 1 2 0 29.69 45.61 7.71 o 2 2 0 1547.46 1663.47 19.59 o 3 2 0 2582.75 2565.85 68.40 o 4 2 0 425.21 375.69 24.87 o 5 2 0 0.63 44.47 36.30 o 6 2 0 0.62 -8.13 34.77 o 7 2 0 86.73 178.23 48.13 o 8 2 0 19.72 63.86 71.00 o 9 2 0 188.90 241.65 58.00 o 10 2 0 191.87 168.82 45.11 o 11 2 0 58.22 29.46 51.70 o 12 2 0 2.28 -12.31 70.77 o 13 2 0 1.51 4.58 82.28 o 1 3 0 4.69 29.54 11.26 o 2 3 0 383.37 317.43 27.06 o 3 3 0 18.86 59.09 20.34 o 4 3 0 7069.13 6207.71 68.31 o 5 3 0 673.25 645.16 30.59 o 6 3 0 3580.75 3450.63 56.51 o 7 3 0 752.36 735.75 44.05 o 8 3 0 47.00 100.35 64.78 o 9 3 0 100.41 150.91 61.38 o 10 3 0 5.28 50.54 65.89 o 11 3 0 151.22 172.37 65.34 o 12 3 0 80.75 83.08 72.02 o 0 4 0 83584.78 84472.83 705.80 o 1 4 0 270.59 203.03 13.42 o 2 4 0 4579.79 3720.74 115.96 o 3 4 0 1528.32 1575.02 47.08 o 4 4 0 1035.62 988.11 32.97 o 5 4 0 2757.47 2821.58 179.88 o 6 4 0 1115.43 1162.31 40.25 o 7 4 0 98.18 109.86 53.03 o 8 4 0 3035.55 3230.12 92.17 o 9 4 0 40.48 75.30 53.67 o 10 4 0 2171.91 2070.41 122.50 o 11 4 0 14.80 119.65 91.79 o 12 4 0 480.98 422.76 148.65 o 1 5 0 3864.90 4333.54 207.88 o 2 5 0 43.52 83.45 19.78 o 3 5 0 229.63 234.48 18.81 o 4 5 0 6492.80 6284.39 92.34 o 5 5 0 63.12 78.92 37.11 o 6 5 0 12391.61 11639.64 636.59 o 7 5 0 134.13 137.15 42.69 o 8 5 0 993.29 1000.35 96.16 o 9 5 0 3.21 126.05 73.51 o 10 5 0 48.52 69.34 63.17 o 11 5 0 189.12 218.51 89.92 o 12 5 0 215.64 277.61 86.98 o 0 6 0 1401.31 1488.01 27.02 o 1 6 0 9.75 64.38 16.25 o 2 6 0 2.63 51.13 20.93 o 3 6 0 104.47 133.65 26.72 o 4 6 0 221.42 251.95 28.77 o 5 6 0 6675.93 7005.10 130.47 o 6 6 0 231.63 321.70 48.63 o 7 6 0 644.52 698.59 45.76 o 8 6 0 72.14 156.29 91.47 o 9 6 0 124.74 138.42 59.94 o 10 6 0 786.98 674.82 84.11 o 11 6 0 0.01 129.81 102.76 o 12 6 0 86.13 208.44 139.10 o 1 7 0 1349.89 1331.21 29.69 o 2 7 0 250.46 294.40 20.35 o 3 7 0 164.51 240.56 23.55 o 4 7 0 502.74 565.53 45.08 o 5 7 0 4.96 44.79 15.13 o 6 7 0 329.40 271.13 50.31 o 7 7 0 94.41 129.17 42.29 o 8 7 0 3.91 23.85 50.99 o 9 7 0 391.13 453.91 82.58 o 10 7 0 0.67 -11.67 66.27 o 11 7 0 97.14 146.86 72.72 o 12 7 0 11.42 152.64 105.08 o 0 8 0 5004.39 4681.91 105.58 o 1 8 0 3.43 36.99 20.11 o 2 8 0 2148.31 1875.22 94.74 o 3 8 0 33.37 45.64 23.98 o 4 8 0 104.84 79.78 28.04 o 5 8 0 1675.64 1945.30 67.75 o 6 8 0 215.24 218.69 55.56 o 7 8 0 513.08 464.25 48.57 o 8 8 0 1672.68 1597.71 102.30 o 9 8 0 128.81 97.17 92.73 o 10 8 0 759.62 756.79 87.87 o 11 8 0 46.10 171.25 132.32 o 12 8 0 275.24 313.22 84.12 o 1 9 0 1311.36 1151.08 43.41 o 2 9 0 635.76 569.45 25.16 o 3 9 0 91.86 198.89 29.78 o 4 9 0 3512.75 3595.78 52.42 o 5 9 0 133.15 209.86 24.79 o 6 9 0 5399.13 5816.93 419.64 o 7 9 0 49.09 86.93 64.30 o 8 9 0 677.26 731.08 52.19 o 9 9 0 44.88 85.84 59.49 o 10 9 0 45.61 252.02 119.31 o 11 9 0 489.36 478.53 93.43 o 0 10 0 4410.60 4416.79 270.44 o 1 10 0 1161.12 1074.10 28.82 o 2 10 0 4986.51 4617.63 172.94 o 3 10 0 241.39 210.33 32.39 o 4 10 0 264.68 273.99 39.79 o 5 10 0 311.90 323.97 37.25 o 6 10 0 47.03 129.73 55.77 o 7 10 0 31.98 28.33 55.19 o 8 10 0 419.70 423.58 63.44 o 9 10 0 6.62 18.35 104.45 o 10 10 0 432.50 485.40 175.26 o 11 10 0 2.49 145.25 99.32 o 1 11 0 327.27 317.22 37.18 o 2 11 0 55.37 65.71 33.01 o 3 11 0 599.73 637.97 34.08 o 4 11 0 201.52 324.51 36.24 o 5 11 0 65.39 92.43 38.76 o 6 11 0 39.67 69.24 39.51 o 7 11 0 51.75 59.22 65.11 o 8 11 0 24.49 39.99 55.17 o 9 11 0 364.19 325.90 86.45 o 10 11 0 9.81 99.55 98.94 o 11 11 0 49.12 138.03 118.55 o 0 12 0 180.28 199.51 43.84 o 1 12 0 92.78 141.25 34.77 o 2 12 0 1396.70 1469.93 36.34 o 3 12 0 5.70 74.52 34.93 o 4 12 0 789.01 768.22 40.54 o 5 12 0 625.35 685.78 49.36 o 6 12 0 55.79 77.46 30.44 o 7 12 0 384.28 269.45 69.38 o 8 12 0 304.18 312.61 124.30 o 9 12 0 10.58 103.92 81.13 o 10 12 0 262.95 344.79 98.33 o 1 13 0 584.40 821.51 64.39 o 2 13 0 2216.90 2307.43 71.69 o 3 13 0 446.24 413.24 42.71 o 4 13 0 2354.39 2325.82 49.93 o 5 13 0 0.12 -19.30 47.82 o 6 13 0 1412.79 1325.19 106.73 o 7 13 0 1.03 76.71 46.65 o 8 13 0 409.02 538.92 86.64 o 9 13 0 11.28 64.02 76.76 o 10 13 0 37.56 124.58 81.00 o 0 14 0 2965.45 2987.84 168.14 o 1 14 0 242.79 278.98 39.33 o 2 14 0 4022.85 3695.61 204.39 o 3 14 0 245.83 326.62 41.60 o 4 14 0 4.82 82.05 52.69 o 5 14 0 660.35 651.98 55.52 o 6 14 0 194.27 195.02 45.35 o 7 14 0 175.48 139.24 46.64 o 8 14 0 297.71 280.12 72.69 o 9 14 0 247.95 229.70 71.82 o 1 15 0 4.85 4.89 50.36 o 2 15 0 142.11 199.05 45.99 o 3 15 0 741.72 820.29 47.34 o 4 15 0 37.64 72.25 64.20 o 5 15 0 119.33 131.24 50.94 o 6 15 0 519.64 589.19 85.91 o 7 15 0 24.74 46.70 99.01 o 8 15 0 249.00 367.87 77.51 o 9 15 0 15.41 68.48 84.10 o 0 16 0 579.56 585.17 63.74 o 1 16 0 5.06 118.53 49.94 o 2 16 0 1099.08 1191.75 80.45 o 3 16 0 32.56 159.78 47.94 o 4 16 0 70.22 134.01 56.75 o 5 16 0 157.11 236.97 55.50 o 6 16 0 71.04 118.73 44.77 o 7 16 0 4.90 59.22 69.94 o 8 16 0 1.67 10.31 78.16 o 1 17 0 1299.45 1174.65 51.50 o 2 17 0 1323.86 1317.35 64.06 o 3 17 0 3.30 40.58 51.80 o 4 17 0 1247.74 1260.01 73.24 o 5 17 0 16.06 69.06 56.48 o 6 17 0 619.37 593.66 51.38 o 7 17 0 11.62 56.84 74.47 o 0 18 0 1112.96 1156.91 89.93 o 1 18 0 216.42 256.03 70.76 o 2 18 0 342.74 331.95 71.20 o 3 18 0 42.75 86.24 61.09 o 4 18 0 193.55 212.25 69.14 o 5 18 0 610.94 583.93 65.24 o 6 18 0 43.12 92.79 57.02 o 7 18 0 13.27 48.32 94.64 o 1 19 0 10.63 77.09 53.33 o 2 19 0 74.68 81.63 55.78 o 3 19 0 51.75 62.27 68.88 o 4 19 0 433.96 517.53 65.10 o 5 19 0 18.79 66.38 55.88 o 0 20 0 98.88 132.53 114.58 o 1 20 0 115.99 224.99 96.85 o 2 20 0 0.08 9.65 82.21 o 3 20 0 0.54 64.35 72.42 o 4 20 0 54.86 72.63 77.55 o 1 21 0 179.82 188.46 67.08 o 2 21 0 142.72 174.50 76.48 o -13 1 1 476.02 679.04 83.15 o -12 1 1 2.40 122.62 79.97 o -11 1 1 701.28 791.29 92.24 o -10 1 1 168.17 201.69 60.65 o -9 1 1 150.39 159.59 36.07 o -8 1 1 391.39 317.82 39.19 o -7 1 1 34.98 57.55 29.35 o -6 1 1 464.79 474.88 24.09 o -5 1 1 590.93 571.37 51.00 o -4 1 1 211.23 271.32 15.18 o -3 1 1 8977.82 6905.52 904.37 o -2 1 1 1544.44 1151.72 98.85 o -1 1 1 17110.93 11712.99 2552.11 o 1 1 1 8102.70 7975.93 63.45 o 2 1 1 11166.72 11007.93 75.99 o 3 1 1 288.44 272.95 20.55 o 4 1 1 76.97 162.99 23.66 o 5 1 1 8220.09 6644.96 686.99 o 6 1 1 207.65 189.97 61.62 o 7 1 1 935.49 906.33 59.29 o 8 1 1 123.74 197.22 91.55 o 9 1 1 1497.97 1559.88 66.11 o 10 1 1 5.05 76.62 80.63 o 11 1 1 34.76 103.39 74.90 o 12 1 1 17.62 8.95 72.66 o -13 2 1 42.59 9.28 136.39 o -12 2 1 91.64 165.51 77.54 o -11 2 1 495.58 322.63 103.13 o -10 2 1 74.13 118.53 48.95 o -9 2 1 360.32 452.38 52.10 o -8 2 1 251.92 293.13 70.62 o -7 2 1 10439.16 10249.87 197.59 o -6 2 1 4409.86 4443.29 57.15 o -5 2 1 3778.31 3172.50 45.43 o -4 2 1 673.10 472.52 37.78 o -3 2 1 2462.96 1697.11 156.10 o -2 2 1 33619.25 37076.75 289.68 o -1 2 1 10296.10 11149.96 97.02 o 0 2 1 4052.49 3557.06 59.72 o 1 2 1 45407.79 45673.90 157.28 o 2 2 1 248.47 217.69 19.83 o 3 2 1 5342.51 4614.22 68.40 o 4 2 1 929.10 983.93 79.87 o 5 2 1 5395.43 5106.53 95.20 o 6 2 1 90.86 134.37 54.67 o 7 2 1 82.15 76.69 48.41 o 8 2 1 5.42 80.25 50.90 o 9 2 1 672.59 654.16 63.45 o 10 2 1 257.28 355.60 65.97 o 11 2 1 102.71 166.57 72.85 o 12 2 1 114.15 125.31 86.41 o -13 3 1 929.42 985.09 83.86 o -12 3 1 107.47 136.05 78.45 o -11 3 1 615.78 581.37 65.99 o -10 3 1 102.13 125.13 58.34 o -9 3 1 9.12 75.94 84.02 o -8 3 1 49.71 152.28 49.20 o -7 3 1 655.14 679.13 53.69 o -6 3 1 1925.28 2034.29 50.54 o -5 3 1 1665.31 1614.68 41.95 o -4 3 1 177.74 181.15 28.06 o -3 3 1 10209.06 9366.92 154.42 o -2 3 1 489.09 465.05 31.87 o -1 3 1 30061.36 29726.18 157.57 o 0 3 1 154.09 152.35 7.87 o 1 3 1 683.86 783.95 15.12 o 2 3 1 190.60 302.73 21.14 o 3 3 1 530.99 463.32 18.78 o 4 3 1 1400.11 1258.15 30.82 o 5 3 1 6719.88 5851.23 366.15 o 6 3 1 933.90 908.82 34.35 o 7 3 1 4295.47 3682.75 222.78 o 8 3 1 14.49 101.52 47.06 o 9 3 1 3436.66 3714.74 89.40 o 10 3 1 194.61 335.64 68.67 o 11 3 1 59.68 32.89 92.53 o 12 3 1 1.32 27.61 86.29 o -13 4 1 4.97 64.22 157.18 o -12 4 1 0.54 66.36 71.22 o -11 4 1 176.14 111.75 44.55 o -10 4 1 85.99 97.15 67.84 o -9 4 1 157.53 242.53 54.81 o -8 4 1 130.27 231.30 70.38 o -7 4 1 548.95 477.21 50.57 o -6 4 1 603.28 566.01 44.22 o -5 4 1 944.00 955.05 46.42 o -4 4 1 4965.21 4937.19 39.21 o -3 4 1 170.21 221.41 19.37 o -2 4 1 4008.50 4540.71 306.66 o -1 4 1 233.10 269.23 14.17 o 0 4 1 190.38 200.11 11.00 o 1 4 1 1403.23 1534.68 108.24 o 2 4 1 153.50 216.04 14.35 o 3 4 1 574.77 586.66 19.26 o 4 4 1 7.08 28.32 17.53 o 5 4 1 43.55 121.48 32.12 o 6 4 1 1576.80 1486.50 73.49 o 7 4 1 244.33 299.55 38.99 o 8 4 1 197.05 247.68 48.57 o 9 4 1 63.81 91.12 56.38 o 10 4 1 115.03 73.29 69.59 o 11 4 1 16.80 123.49 135.56 o 12 4 1 0.35 158.98 106.42 o -12 5 1 74.45 166.82 138.67 o -11 5 1 145.20 113.32 58.93 o -10 5 1 67.14 150.81 64.86 o -9 5 1 322.61 274.96 68.22 o -8 5 1 440.03 420.51 60.54 o -7 5 1 17.17 62.94 50.91 o -6 5 1 689.86 827.01 43.15 o -5 5 1 1968.99 1936.35 95.77 o -4 5 1 405.63 526.30 22.42 o -3 5 1 842.72 794.87 49.22 o -2 5 1 32.04 33.33 14.43 o -1 5 1 30237.58 28704.16 222.47 o 0 5 1 377.90 474.29 13.93 o 1 5 1 320.85 264.21 15.37 o 2 5 1 368.47 417.80 21.91 o 3 5 1 1006.13 905.97 21.74 o 4 5 1 258.77 310.69 19.98 o 5 5 1 8467.95 8484.63 66.89 o 6 5 1 0.24 33.49 41.98 o 7 5 1 4.14 42.72 45.37 o 8 5 1 77.97 114.55 54.95 o 9 5 1 111.47 153.94 56.87 o 10 5 1 43.92 8.75 82.79 o 11 5 1 10.15 9.55 97.82 o 12 5 1 4.87 145.45 153.60 o -12 6 1 48.48 113.36 77.55 o -11 6 1 83.74 188.07 88.16 o -10 6 1 138.81 154.16 65.93 o -9 6 1 940.31 1054.51 79.76 o -8 6 1 72.26 112.94 60.10 o -7 6 1 4586.94 4514.54 58.94 o -6 6 1 1457.00 1541.22 50.94 o -5 6 1 3725.29 3722.15 138.94 o -4 6 1 877.78 1035.42 52.39 o -3 6 1 977.59 957.23 32.05 o -2 6 1 2657.56 2724.22 78.32 o -1 6 1 2724.94 2973.45 53.27 o 0 6 1 4.56 27.17 16.10 o 1 6 1 8.92 43.02 17.13 o 2 6 1 879.32 850.58 43.28 o 3 6 1 4277.61 3796.05 95.24 o 4 6 1 1310.86 1239.09 20.33 o 5 6 1 6628.32 6619.70 124.30 o 6 6 1 54.82 104.09 41.07 o 7 6 1 174.57 236.89 43.07 o 8 6 1 671.05 753.23 49.02 o 9 6 1 491.98 559.47 64.24 o 10 6 1 114.86 150.74 64.13 o 11 6 1 663.61 739.85 97.72 o 12 6 1 4.40 107.49 111.27 o -12 7 1 2.63 122.67 93.69 o -11 7 1 1301.90 1343.85 98.71 o -10 7 1 208.19 182.34 105.67 o -9 7 1 73.60 95.18 89.00 o -8 7 1 113.06 121.23 75.07 o -7 7 1 387.41 389.47 43.99 o -6 7 1 1191.24 1197.66 47.47 o -5 7 1 10992.65 11857.30 723.99 o -4 7 1 1705.52 1902.42 43.56 o -3 7 1 9098.12 9274.83 171.03 o -2 7 1 22.25 71.32 18.79 o -1 7 1 764.73 725.01 18.65 o 0 7 1 466.97 536.34 18.19 o 1 7 1 2156.29 1901.49 48.69 o 2 7 1 36.14 41.99 27.29 o 3 7 1 1645.50 1863.57 194.78 o 4 7 1 117.99 210.33 28.26 o 5 7 1 6440.50 6619.85 134.99 o 6 7 1 393.48 473.39 50.36 o 7 7 1 9280.41 8790.31 570.60 o 8 7 1 53.10 61.34 64.54 o 9 7 1 1532.01 1417.19 128.82 o 10 7 1 180.32 108.01 103.45 o 12 7 1 102.60 154.96 93.70 o -12 8 1 84.21 90.25 100.65 o -11 8 1 225.65 294.08 76.78 o -10 8 1 5.11 113.69 76.67 o -9 8 1 346.33 287.49 70.27 o -8 8 1 93.79 135.62 49.72 o -7 8 1 839.50 795.76 50.96 o -6 8 1 59.04 109.87 36.83 o -5 8 1 1542.76 1644.30 40.86 o -4 8 1 2209.96 2312.61 71.75 o -3 8 1 318.62 331.63 29.20 o -2 8 1 4.40 6.08 31.51 o -1 8 1 450.17 409.72 20.26 o 0 8 1 103.76 176.75 19.41 o 1 8 1 1051.88 998.69 47.63 o 2 8 1 798.87 819.66 31.21 o 3 8 1 20.57 50.45 25.45 o 4 8 1 10.43 53.28 27.65 o 5 8 1 1438.28 1473.76 53.10 o 6 8 1 728.57 691.56 40.03 o 7 8 1 36.86 161.60 52.64 o 8 8 1 514.09 528.70 60.92 o 9 8 1 1.21 77.55 55.34 o 10 8 1 133.53 173.08 72.08 o 11 8 1 21.71 33.07 76.65 o -11 9 1 1.08 33.52 126.39 o -10 9 1 10.27 131.17 210.02 o -9 9 1 126.96 127.74 116.49 o -8 9 1 4.12 91.50 54.13 o -7 9 1 0.00 -9.38 53.22 o -6 9 1 1412.13 1375.02 111.35 o -5 9 1 143.74 163.87 33.35 o -4 9 1 44.74 32.07 35.98 o -3 9 1 18.18 65.05 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