#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221090.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_2221090_Fobs loop_ _publ_author_name 'Liu, Qingyun' 'Pan, Shuying' 'Wang, Dongmei' _publ_section_title ; Di-\m-hydroxido-bis({2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}iron(III)) dimethylformamide disolvate ; _journal_coeditor_code HG2478 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m305 _journal_volume 65 _journal_year 2009 _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 101.272 _cell_angle_gamma 90.000 _cell_length_a 10.7680 _cell_length_b 10.1360 _cell_length_c 17.5400 _exptl_crystal_F_000 892.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hg2478Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.02 _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 4 0 0 7241.05 6381.93 180.14 o 5 0 0 16133.63 18174.10 1031.24 o 6 0 0 5526.21 5186.42 113.72 o 7 0 0 3582.23 3117.94 64.33 o 8 0 0 1924.53 1826.83 80.33 o 9 0 0 2421.37 2448.33 116.84 o 10 0 0 6.93 35.73 12.97 o 11 0 0 672.73 723.31 38.21 o 12 0 0 447.54 482.67 39.63 o 2 1 0 1440.61 1667.12 22.64 o 3 1 0 883.52 920.27 19.32 o 4 1 0 3362.65 3489.60 43.63 o 5 1 0 244.27 221.37 6.70 o 6 1 0 1023.18 926.16 27.36 o 7 1 0 318.94 338.22 16.83 o 8 1 0 16.65 33.51 8.05 o 9 1 0 126.67 140.16 14.04 o 10 1 0 447.92 434.41 24.54 o 11 1 0 55.44 71.45 13.74 o 12 1 0 22.17 34.95 9.25 o 0 2 0 1587.28 2016.86 46.49 o 1 2 0 1493.03 1621.02 21.93 o 3 2 0 2941.38 3709.54 70.96 o 4 2 0 560.71 588.60 6.16 o 5 2 0 563.46 550.15 10.98 o 6 2 0 1133.72 1353.33 54.29 o 7 2 0 112.91 108.96 12.39 o 8 2 0 66.62 112.76 17.08 o 9 2 0 481.94 498.97 21.66 o 10 2 0 183.63 193.52 14.79 o 11 2 0 76.36 48.22 10.03 o 12 2 0 1.31 10.02 4.68 o 1 3 0 157.74 101.99 4.88 o 2 3 0 1.68 15.42 3.08 o 3 3 0 843.68 820.15 12.76 o 4 3 0 2414.22 2820.97 41.07 o 5 3 0 54.44 89.98 7.22 o 6 3 0 1578.68 1331.40 69.35 o 7 3 0 11.35 12.13 6.11 o 8 3 0 31.62 40.05 8.78 o 9 3 0 14.27 8.84 4.76 o 10 3 0 4.46 5.79 6.46 o 11 3 0 279.71 237.91 17.15 o 12 3 0 439.26 356.95 25.38 o 0 4 0 1278.92 1073.66 46.16 o 1 4 0 134.52 304.28 6.91 o 2 4 0 5071.06 5034.17 54.23 o 3 4 0 9311.20 9717.15 123.10 o 4 4 0 6088.72 5935.04 85.61 o 5 4 0 4165.50 4011.14 56.06 o 6 4 0 1324.99 1159.38 36.96 o 7 4 0 1209.72 1103.91 39.87 o 8 4 0 1526.20 1485.45 38.16 o 9 4 0 738.86 700.06 27.67 o 10 4 0 1198.80 1312.27 33.19 o 11 4 0 2324.49 2555.47 44.01 o 1 5 0 4.20 4.00 2.33 o 2 5 0 926.20 1046.29 17.12 o 3 5 0 8.78 9.93 4.68 o 4 5 0 61.08 45.73 9.86 o 5 5 0 88.72 80.40 11.57 o 6 5 0 31.34 26.57 8.77 o 7 5 0 296.81 312.56 22.30 o 8 5 0 353.84 376.59 24.46 o 9 5 0 23.61 18.35 6.57 o 10 5 0 119.82 106.42 12.86 o 11 5 0 26.83 25.07 8.53 o 0 6 0 225.40 253.40 35.27 o 1 6 0 5273.89 5734.51 106.68 o 2 6 0 22.14 29.01 6.33 o 3 6 0 127.50 102.68 7.91 o 4 6 0 83.97 101.76 11.41 o 5 6 0 23.53 12.37 5.68 o 6 6 0 936.08 942.03 40.71 o 7 6 0 80.88 66.00 13.87 o 8 6 0 114.72 107.08 10.27 o 9 6 0 182.89 199.47 18.33 o 10 6 0 31.63 12.72 7.14 o 1 7 0 36.01 31.70 5.95 o 2 7 0 55.95 54.51 7.95 o 3 7 0 527.12 510.70 20.49 o 4 7 0 2.66 19.74 9.54 o 5 7 0 1139.82 1245.24 33.13 o 6 7 0 15.86 22.89 10.16 o 7 7 0 3.97 9.51 5.09 o 8 7 0 113.30 116.35 15.62 o 9 7 0 59.35 42.81 12.46 o 10 7 0 131.06 117.29 15.57 o 0 8 0 2028.80 2159.64 91.98 o 1 8 0 1744.61 1782.19 51.26 o 2 8 0 4088.73 4154.37 109.94 o 3 8 0 88.33 69.21 14.76 o 4 8 0 35.91 25.68 8.15 o 5 8 0 274.94 239.97 15.39 o 6 8 0 1149.63 1179.72 37.24 o 7 8 0 2909.87 3097.71 89.50 o 8 8 0 1727.94 1918.41 60.73 o 9 8 0 678.84 680.55 26.39 o 1 9 0 4.09 8.64 4.81 o 2 9 0 61.21 69.34 6.47 o 3 9 0 91.14 85.90 7.80 o 4 9 0 0.17 4.13 4.88 o 5 9 0 13.65 11.85 10.19 o 6 9 0 20.91 22.92 9.97 o 7 9 0 446.05 428.02 26.57 o 8 9 0 121.34 108.53 16.10 o 0 10 0 55.61 64.37 25.33 o 1 10 0 214.99 199.27 21.87 o 2 10 0 5.47 5.70 4.91 o 3 10 0 0.82 3.96 5.80 o 4 10 0 24.15 24.59 6.51 o 5 10 0 43.66 38.49 10.57 o 6 10 0 109.81 109.09 12.01 o 7 10 0 78.75 47.77 11.00 o 1 11 0 1.44 6.26 7.44 o 2 11 0 30.92 30.12 10.42 o 3 11 0 46.52 44.28 11.53 o 4 11 0 32.68 21.99 9.83 o 5 11 0 27.39 34.47 8.29 o 0 12 0 1373.78 1562.01 64.43 o 1 12 0 874.08 1014.38 40.31 o -12 1 1 139.90 129.15 15.26 o -11 1 1 241.53 282.65 22.23 o -10 1 1 304.06 293.21 18.51 o -9 1 1 1737.36 1772.57 48.52 o -8 1 1 1065.24 1200.63 41.55 o -7 1 1 3887.44 3822.15 54.51 o -6 1 1 1269.86 1021.47 23.86 o -5 1 1 1562.49 1286.61 23.58 o -4 1 1 1298.88 1193.41 16.98 o -2 1 1 2139.55 2083.46 26.43 o 3 1 1 369.86 342.35 6.67 o 4 1 1 4069.26 3715.51 48.49 o 5 1 1 18.08 15.82 3.39 o 6 1 1 3513.68 3492.31 53.45 o 7 1 1 504.24 509.63 20.27 o 8 1 1 1038.85 1013.59 57.07 o 9 1 1 679.33 717.91 20.22 o 10 1 1 767.47 782.40 28.04 o 11 1 1 444.87 442.69 25.73 o 12 1 1 1.96 5.18 9.18 o -12 2 1 11.75 15.42 6.75 o -11 2 1 334.01 340.42 20.75 o -10 2 1 337.45 366.70 21.56 o -9 2 1 686.88 657.57 25.28 o -8 2 1 258.59 245.32 18.70 o -7 2 1 49.15 38.64 6.18 o -6 2 1 273.83 345.79 16.68 o -5 2 1 198.79 140.85 7.44 o -4 2 1 617.50 670.46 7.44 o -3 2 1 5108.46 5192.00 62.60 o 0 2 1 569.47 623.77 11.63 o 1 2 1 3.53 10.10 2.95 o 2 2 1 736.10 840.94 12.14 o 3 2 1 1087.01 788.07 11.60 o 4 2 1 1080.33 1227.60 14.30 o 5 2 1 1822.03 2045.48 32.79 o 6 2 1 309.58 246.59 14.80 o 7 2 1 156.71 154.25 15.34 o 8 2 1 1099.52 964.47 40.52 o 9 2 1 2.76 11.24 5.40 o 10 2 1 20.06 9.78 8.50 o 11 2 1 26.18 43.22 9.09 o 12 2 1 231.07 204.06 18.30 o -12 3 1 74.84 80.54 13.63 o -11 3 1 644.08 726.96 28.74 o -10 3 1 1065.44 1134.80 36.98 o -9 3 1 721.83 752.57 24.48 o -8 3 1 699.97 601.03 26.97 o -7 3 1 1762.54 1784.50 30.47 o -6 3 1 4743.02 4979.41 97.02 o -5 3 1 4706.17 4671.28 68.68 o -4 3 1 1818.30 1872.26 49.13 o -3 3 1 2704.94 2261.08 28.22 o -2 3 1 4220.54 4619.52 57.00 o 1 3 1 2862.18 2811.99 38.77 o 2 3 1 2823.73 2782.02 33.94 o 3 3 1 3480.65 3259.56 30.92 o 4 3 1 5224.59 5627.92 65.53 o 5 3 1 142.13 57.73 7.73 o 6 3 1 2046.92 2010.37 36.30 o 7 3 1 574.62 595.12 23.69 o 8 3 1 198.99 176.59 12.70 o 9 3 1 2.39 5.97 5.80 o 10 3 1 801.28 769.58 23.26 o 11 3 1 96.60 126.90 28.96 o 12 3 1 66.12 71.68 14.63 o -11 4 1 213.47 177.28 17.54 o -10 4 1 991.56 956.14 30.10 o -9 4 1 180.83 144.00 14.00 o -8 4 1 129.48 90.91 26.00 o -7 4 1 935.59 951.66 39.53 o -6 4 1 585.04 581.44 25.05 o -5 4 1 29.00 78.23 14.63 o -4 4 1 534.78 598.95 23.58 o -3 4 1 0.01 3.70 3.31 o -2 4 1 115.74 106.85 5.11 o -1 4 1 4276.73 4887.05 67.89 o 0 4 1 282.68 278.50 6.22 o 1 4 1 1431.05 1595.74 31.59 o 2 4 1 1888.82 1943.77 24.48 o 3 4 1 1217.37 1222.59 18.55 o 4 4 1 22.54 45.94 7.57 o 5 4 1 348.82 352.29 18.95 o 6 4 1 1189.47 1266.90 30.23 o 7 4 1 125.73 115.27 16.95 o 8 4 1 4.24 9.82 5.52 o 9 4 1 74.82 72.65 8.84 o 10 4 1 419.12 348.86 21.41 o 11 4 1 55.39 35.53 10.96 o -11 5 1 671.04 731.57 27.22 o -10 5 1 192.22 187.93 14.73 o -9 5 1 930.64 968.34 33.41 o -8 5 1 508.13 461.95 20.60 o -7 5 1 632.18 562.61 23.91 o -6 5 1 4125.82 4383.78 86.58 o -5 5 1 2223.37 2221.91 39.61 o -4 5 1 5917.11 6474.06 86.91 o -3 5 1 3083.36 2968.42 40.22 o -2 5 1 8.17 12.66 2.94 o -1 5 1 1331.18 1127.88 44.59 o 0 5 1 1519.80 1407.97 29.91 o 1 5 1 2624.87 2474.41 49.04 o 2 5 1 1144.58 1020.22 16.33 o 3 5 1 5766.20 5840.83 97.08 o 4 5 1 2709.53 2883.08 41.97 o 5 5 1 3031.27 3086.94 45.44 o 6 5 1 877.70 918.29 34.25 o 7 5 1 751.29 847.00 26.23 o 8 5 1 1484.78 1485.52 37.61 o 9 5 1 374.21 334.28 20.68 o 10 5 1 16.31 19.95 8.10 o 11 5 1 8.58 12.99 6.03 o -10 6 1 21.15 16.66 7.83 o -9 6 1 39.06 29.10 7.72 o -8 6 1 25.70 26.22 7.22 o -7 6 1 604.83 569.72 20.83 o -6 6 1 206.76 209.12 12.91 o -5 6 1 356.02 373.04 16.85 o -4 6 1 261.01 258.84 12.74 o -3 6 1 149.78 170.54 11.45 o -2 6 1 1188.06 1499.38 39.50 o -1 6 1 1273.10 1629.87 44.49 o 0 6 1 1.98 4.62 3.88 o 1 6 1 859.05 913.63 35.02 o 2 6 1 1812.90 2005.27 30.76 o 3 6 1 48.92 48.49 6.73 o 4 6 1 99.86 105.01 11.26 o 5 6 1 930.55 899.62 32.94 o 6 6 1 1357.27 1444.95 40.49 o 7 6 1 3905.79 4409.43 112.02 o 8 6 1 486.22 508.18 21.69 o 9 6 1 423.68 428.07 28.23 o 10 6 1 706.91 665.75 22.85 o -10 7 1 670.45 662.88 26.45 o -9 7 1 1731.10 1838.80 58.64 o -8 7 1 379.00 389.16 23.26 o -7 7 1 97.48 109.84 11.93 o -6 7 1 4.93 14.79 6.40 o -5 7 1 218.67 225.75 13.50 o -4 7 1 3.74 11.60 5.22 o -3 7 1 324.82 260.99 19.16 o -2 7 1 495.11 494.46 22.71 o -1 7 1 2401.54 2574.88 46.78 o 0 7 1 218.61 209.30 20.08 o 1 7 1 366.54 315.52 13.96 o 2 7 1 1672.11 1592.64 28.04 o 3 7 1 1011.72 896.69 34.29 o 4 7 1 3610.41 3960.84 100.66 o 5 7 1 15.28 24.94 8.33 o 6 7 1 1640.71 1793.84 44.19 o 7 7 1 906.25 956.15 32.75 o 8 7 1 1932.96 2025.78 47.61 o 9 7 1 1316.83 1332.35 33.82 o 10 7 1 795.39 781.31 23.08 o -9 8 1 13.94 8.47 6.61 o -8 8 1 20.49 19.87 9.30 o -7 8 1 745.87 715.28 34.87 o -6 8 1 559.63 552.97 22.95 o -5 8 1 14.74 20.50 7.31 o -4 8 1 169.61 160.77 11.11 o -3 8 1 400.64 405.47 18.15 o -2 8 1 2458.68 2585.30 75.88 o -1 8 1 24.27 220.31 48.65 o 0 8 1 284.37 339.98 17.84 o 1 8 1 1817.79 1868.65 54.95 o 2 8 1 1499.89 1601.51 48.48 o 3 8 1 270.24 269.62 13.44 o 4 8 1 33.94 31.13 8.43 o 5 8 1 507.37 501.18 26.70 o 6 8 1 0.81 3.83 6.90 o 7 8 1 30.06 14.93 9.76 o 8 8 1 196.97 175.48 16.99 o 9 8 1 87.75 55.00 12.34 o -8 9 1 908.03 955.88 31.10 o -7 9 1 1326.29 1386.15 45.96 o -6 9 1 1505.72 1573.89 48.62 o -5 9 1 646.05 637.70 21.45 o -4 9 1 470.63 491.42 19.31 o -3 9 1 61.22 55.94 7.22 o -2 9 1 791.20 752.03 22.78 o -1 9 1 1110.33 1209.74 70.29 o 1 9 1 1208.11 1030.41 61.94 o 2 9 1 495.03 470.51 18.82 o 3 9 1 830.34 815.88 31.30 o 4 9 1 523.51 505.86 21.50 o 5 9 1 183.25 171.64 12.62 o 6 9 1 160.22 179.02 14.21 o 7 9 1 574.79 682.68 20.83 o 8 9 1 507.19 530.42 26.99 o -7 10 1 317.58 307.63 22.89 o -6 10 1 578.09 551.61 30.94 o -5 10 1 410.10 390.50 23.35 o -4 10 1 74.45 60.79 9.70 o -3 10 1 656.31 676.58 22.39 o -2 10 1 533.43 496.52 20.39 o -1 10 1 1006.45 967.74 37.74 o 0 10 1 11.45 17.01 9.66 o 1 10 1 0.35 5.17 6.52 o 2 10 1 81.57 81.59 12.79 o 3 10 1 99.24 84.37 12.45 o 4 10 1 185.74 189.35 13.82 o 5 10 1 1.88 0.00 4.93 o 6 10 1 2.74 6.79 5.30 o -5 11 1 84.35 79.81 16.83 o -4 11 1 627.14 633.29 25.85 o -3 11 1 1565.87 1644.45 61.52 o -2 11 1 268.27 282.90 27.95 o -1 11 1 611.65 643.46 57.07 o 0 11 1 201.00 240.78 26.18 o 1 11 1 194.71 226.44 23.09 o 2 11 1 222.01 234.43 20.30 o 3 11 1 199.14 201.71 19.51 o 4 11 1 511.97 539.22 28.24 o -1 12 1 2.07 12.00 11.80 o 0 12 1 8.35 6.80 7.41 o -12 0 2 581.68 555.50 42.58 o -11 0 2 229.16 249.20 25.14 o -10 0 2 2086.67 2204.76 100.48 o -9 0 2 1112.90 1124.40 61.30 o -8 0 2 2038.47 1939.46 59.99 o -7 0 2 6561.95 6675.16 177.20 o -6 0 2 5716.37 5798.06 119.00 o -5 0 2 7581.35 7427.36 134.48 o -4 0 2 810.06 832.13 17.62 o -3 0 2 4432.44 4102.94 74.59 o -2 0 2 156.96 154.22 16.46 o 2 0 2 1951.58 1632.12 61.21 o 3 0 2 233.99 287.41 8.66 o 5 0 2 585.69 508.18 11.40 o 6 0 2 4073.77 3924.29 141.70 o 7 0 2 1394.24 1198.20 76.60 o 8 0 2 4376.37 4391.67 223.80 o 9 0 2 561.84 586.29 30.09 o 10 0 2 707.43 703.52 38.43 o 11 0 2 189.27 101.59 95.66 o 12 0 2 346.42 298.18 48.31 o -12 1 2 3.95 24.44 10.17 o -11 1 2 2.49 15.86 6.92 o -10 1 2 10.33 34.85 19.16 o -9 1 2 319.61 285.97 19.14 o -8 1 2 156.62 150.65 16.97 o -7 1 2 63.82 102.06 11.79 o -6 1 2 1602.84 1623.23 29.45 o -5 1 2 171.42 215.54 8.16 o -4 1 2 36.89 21.27 3.10 o -3 1 2 1463.46 1603.67 22.29 o -2 1 2 3198.62 3720.92 57.72 o -1 1 2 46.11 17.92 2.50 o 0 1 2 99.03 147.39 3.29 o 2 1 2 817.96 996.62 14.51 o 3 1 2 645.24 537.09 8.37 o 4 1 2 4633.41 5442.14 63.67 o 5 1 2 21.01 22.92 4.64 o 6 1 2 350.04 351.96 16.10 o 7 1 2 1347.09 1324.47 27.90 o 8 1 2 260.86 247.88 13.82 o 9 1 2 1191.56 1090.27 29.57 o 10 1 2 824.06 778.23 33.07 o 11 1 2 20.22 17.12 9.65 o 12 1 2 8.34 29.38 13.00 o -12 2 2 35.38 20.66 7.09 o -11 2 2 431.13 368.10 21.65 o -10 2 2 350.26 289.70 19.31 o -9 2 2 1.58 36.13 15.41 o -8 2 2 6.23 25.10 10.66 o -7 2 2 131.00 148.43 18.28 o -6 2 2 588.96 666.09 22.91 o -5 2 2 360.45 509.71 9.58 o -4 2 2 1073.71 1104.98 23.91 o -3 2 2 264.21 329.54 7.47 o -2 2 2 928.22 1032.83 14.21 o -1 2 2 1526.46 1846.92 34.59 o 2 2 2 3903.18 4202.03 64.21 o 3 2 2 800.22 708.16 10.25 o 4 2 2 35.02 33.28 3.83 o 5 2 2 4434.02 4829.74 63.59 o 6 2 2 265.73 291.19 14.16 o 7 2 2 39.57 48.15 8.23 o 8 2 2 51.10 48.92 9.44 o 9 2 2 43.83 52.57 8.83 o 10 2 2 424.23 374.98 22.03 o 11 2 2 178.53 149.63 16.96 o 12 2 2 24.53 18.44 8.57 o -12 3 2 85.85 78.55 14.52 o -11 3 2 16.10 19.53 8.20 o -10 3 2 226.23 188.13 15.16 o -9 3 2 891.96 862.08 25.68 o -8 3 2 1143.68 1105.46 39.61 o -7 3 2 94.62 86.73 11.98 o -6 3 2 1125.90 1090.72 45.92 o -5 3 2 5.84 7.66 4.27 o -4 3 2 2568.00 2677.30 37.42 o -3 3 2 1622.02 1568.57 23.19 o -2 3 2 3860.37 4342.40 55.19 o 0 3 2 5480.83 6481.38 377.39 o 1 3 2 5554.81 5581.52 188.23 o 2 3 2 728.11 573.74 9.60 o 3 3 2 6182.95 6316.52 61.40 o 4 3 2 2453.61 2690.59 30.70 o 5 3 2 3573.35 3567.49 53.56 o 6 3 2 275.80 291.40 13.52 o 7 3 2 4.93 8.29 9.00 o 8 3 2 196.77 164.43 12.65 o 9 3 2 26.59 25.24 6.50 o 10 3 2 18.48 23.69 7.44 o 11 3 2 56.85 59.37 11.86 o -12 4 2 1788.56 2039.80 38.13 o -11 4 2 1690.53 1749.40 55.71 o -10 4 2 2176.61 2353.70 51.19 o -9 4 2 703.31 797.44 29.93 o -8 4 2 684.98 732.76 18.54 o -7 4 2 1626.39 1798.04 40.94 o -6 4 2 3245.08 3054.57 57.73 o -5 4 2 11306.23 12585.16 228.82 o -3 4 2 9000.62 9063.36 192.47 o -2 4 2 4675.51 4357.14 46.20 o -1 4 2 17.77 13.55 2.44 o 0 4 2 38.94 6.84 1.61 o 1 4 2 3028.02 2620.98 32.99 o 2 4 2 696.22 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