#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203608.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_2203608_Fobs loop_ _publ_author_name 'Huo, Li-Hua' 'Gao, Shan' 'Liu, Ji-Wei' 'Li, Jing' 'Zhao, Hui' 'Zhao, Jing-Gui' _publ_section_title ; Dichloro(methanol-\kO)[3-methoxysalicylaldehyde (4-methoxybenzoyl)hydrazonato-\k^3^O,O',N]iron(III) methanol solvate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m673 _journal_page_last m675 _journal_volume 60 _journal_year 2004 _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 105.423 _cell_angle_gamma 90.000 _cell_length_a 17.2260 _cell_length_b 10.6223 _cell_length_c 12.0958 _exptl_crystal_F_000 1012.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hb6037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lj in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.16 _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 3 0 0 2798.91 2829.29 260.11 o 4 0 0 1030.80 1406.77 48.59 o 5 0 0 273.38 292.28 25.71 o 6 0 0 122.07 203.75 72.78 o 7 0 0 603.19 629.39 28.81 o 8 0 0 29.42 10.31 28.38 o 9 0 0 1817.71 2336.80 49.67 o 10 0 0 537.46 167.04 87.10 o 11 0 0 144.94 194.59 34.77 o 12 0 0 4679.37 4347.41 292.32 o 13 0 0 1603.23 30.42 29.77 o 14 0 0 4253.90 4216.02 625.07 o 15 0 0 208.50 226.89 103.59 o 16 0 0 210.88 161.39 26.88 o 19 0 0 2.17 -22.47 106.63 o 20 0 0 10.82 150.43 109.78 o 21 0 0 21.55 -1.50 37.36 o 2 1 0 4689.22 5385.62 490.88 o 3 1 0 25444.04 29751.69 777.63 o 4 1 0 1177.21 1138.63 18.59 o 5 1 0 796.47 889.23 47.66 o 6 1 0 156.29 189.11 23.15 o 7 1 0 302.69 297.77 20.35 o 8 1 0 345.42 391.26 33.42 o 9 1 0 1488.65 1180.44 80.29 o 10 1 0 62.46 139.72 22.41 o 11 1 0 3839.91 3161.26 202.77 o 12 1 0 206.36 283.76 29.62 o 13 1 0 2292.72 2420.77 125.35 o 14 1 0 1235.34 532.96 266.66 o 15 1 0 955.42 1002.47 50.47 o 16 1 0 355.32 222.05 217.46 o 17 1 0 177.92 220.44 30.80 o 18 1 0 0.28 -21.07 53.05 o 19 1 0 169.56 131.90 78.51 o 20 1 0 28.83 74.64 35.50 o 21 1 0 98.88 44.60 73.04 o 0 2 0 161.88 157.83 11.38 o 1 2 0 15489.51 17124.62 91.12 o 2 2 0 2468.73 2377.12 55.18 o 3 2 0 40.96 76.77 29.38 o 4 2 0 735.37 895.95 35.14 o 5 2 0 5283.33 5697.84 195.64 o 6 2 0 6452.09 6723.54 102.25 o 7 2 0 660.67 715.41 51.76 o 8 2 0 2294.03 2178.78 91.41 o 9 2 0 638.77 775.07 56.53 o 10 2 0 3812.46 3977.10 190.29 o 11 2 0 145.74 140.88 40.99 o 12 2 0 2342.49 2741.96 91.20 o 13 2 0 628.54 671.80 78.72 o 14 2 0 65.66 -4.75 46.40 o 15 2 0 1261.32 1459.89 79.80 o 16 2 0 52.45 25.26 61.98 o 17 2 0 115.00 182.62 37.72 o 18 2 0 359.77 377.45 54.18 o 19 2 0 13.60 -2.86 86.24 o 20 2 0 459.24 408.34 62.48 o 21 2 0 0.92 18.79 27.95 o 1 3 0 1708.70 1660.95 50.45 o 2 3 0 699.21 707.70 14.52 o 3 3 0 2070.18 2119.44 44.39 o 4 3 0 3765.35 3952.48 88.35 o 5 3 0 108.02 73.04 20.53 o 6 3 0 33.05 30.18 36.61 o 7 3 0 470.85 412.13 41.59 o 8 3 0 1400.01 1405.16 124.26 o 9 3 0 5280.59 5447.76 382.20 o 10 3 0 4.62 37.47 36.54 o 11 3 0 662.96 741.15 30.11 o 12 3 0 355.91 394.25 28.24 o 13 3 0 201.72 199.50 28.87 o 14 3 0 290.92 372.98 61.26 o 16 3 0 546.31 547.94 36.90 o 17 3 0 288.00 233.45 80.15 o 18 3 0 165.91 99.82 28.07 o 19 3 0 44.45 38.94 84.48 o 20 3 0 10.74 107.71 95.97 o 21 3 0 98.66 81.22 39.12 o 0 4 0 436.87 408.98 16.20 o 1 4 0 41.95 68.64 19.33 o 2 4 0 514.22 483.75 13.65 o 3 4 0 5.72 79.87 24.94 o 4 4 0 153.34 149.77 13.87 o 5 4 0 323.68 358.72 23.90 o 6 4 0 79.68 87.35 14.72 o 7 4 0 2984.08 2960.15 40.72 o 8 4 0 39.93 49.60 19.32 o 9 4 0 905.32 997.80 52.63 o 10 4 0 97.89 116.67 45.83 o 11 4 0 501.98 512.64 28.21 o 12 4 0 638.55 610.70 24.71 o 13 4 0 228.01 251.54 44.70 o 14 4 0 32.00 53.39 62.76 o 15 4 0 420.98 395.88 33.66 o 16 4 0 4.87 74.44 37.69 o 17 4 0 0.15 85.72 37.41 o 18 4 0 40.44 43.62 34.37 o 19 4 0 8.61 12.60 45.21 o 20 4 0 107.91 79.46 38.57 o 1 5 0 67.58 29.34 24.19 o 2 5 0 677.94 691.61 15.32 o 3 5 0 106.21 129.57 21.41 o 4 5 0 243.79 262.29 23.97 o 5 5 0 209.86 202.85 23.71 o 6 5 0 183.47 207.92 15.37 o 7 5 0 62.73 84.71 21.21 o 8 5 0 114.68 118.68 20.30 o 9 5 0 167.45 192.70 18.03 o 10 5 0 1202.28 1136.29 23.69 o 11 5 0 313.70 333.62 36.07 o 12 5 0 77.09 116.51 33.02 o 13 5 0 886.07 834.56 87.42 o 14 5 0 396.41 359.38 34.34 o 15 5 0 20.70 -17.51 33.36 o 16 5 0 191.87 205.52 28.71 o 17 5 0 0.04 1.79 33.67 o 18 5 0 15.11 52.95 32.45 o 19 5 0 0.25 13.49 45.62 o 20 5 0 13.44 -37.36 40.37 o 0 6 0 1499.92 1498.44 79.90 o 1 6 0 0.80 18.31 18.92 o 2 6 0 1147.28 1268.24 93.57 o 3 6 0 35.71 40.72 17.13 o 4 6 0 28.54 63.96 19.78 o 5 6 0 4.45 47.66 17.67 o 6 6 0 390.29 388.68 17.34 o 7 6 0 195.50 192.62 48.24 o 8 6 0 0.91 3.13 22.11 o 9 6 0 282.11 263.54 27.17 o 10 6 0 0.41 4.39 20.83 o 11 6 0 1790.12 1747.57 56.73 o 12 6 0 624.43 585.77 26.92 o 13 6 0 210.52 186.61 43.58 o 14 6 0 148.67 156.77 46.18 o 15 6 0 7.63 10.90 29.20 o 16 6 0 115.07 126.75 37.99 o 17 6 0 0.13 55.79 40.92 o 18 6 0 1.82 65.35 38.91 o 19 6 0 1.81 31.79 35.91 o 1 7 0 2048.07 1868.29 51.94 o 2 7 0 114.78 96.32 24.05 o 3 7 0 1494.64 1421.44 26.72 o 4 7 0 412.70 478.18 41.23 o 5 7 0 5.75 -13.15 20.36 o 7 7 0 117.99 85.84 31.93 o 8 7 0 194.26 218.24 33.12 o 9 7 0 158.94 174.75 21.22 o 10 7 0 1014.19 1061.43 84.77 o 11 7 0 555.89 522.07 47.74 o 12 7 0 5.96 42.89 38.85 o 13 7 0 1077.19 1030.14 33.58 o 14 7 0 61.22 125.47 27.50 o 15 7 0 207.55 167.51 67.81 o 16 7 0 80.20 91.44 37.51 o 17 7 0 4.91 19.27 46.74 o 18 7 0 30.21 29.48 37.84 o 0 8 0 3014.76 2674.59 177.52 o 1 8 0 178.35 119.70 39.18 o 2 8 0 1652.40 1503.22 32.53 o 3 8 0 539.62 564.73 19.36 o 4 8 0 1786.36 1737.21 65.45 o 5 8 0 52.96 78.57 17.34 o 6 8 0 614.60 620.99 21.33 o 7 8 0 25.49 15.19 22.18 o 8 8 0 466.90 406.43 41.71 o 9 8 0 0.87 95.40 51.03 o 10 8 0 1044.07 1097.69 122.42 o 11 8 0 14.01 35.71 63.37 o 12 8 0 515.44 528.42 32.81 o 13 8 0 86.95 27.00 34.63 o 14 8 0 560.12 554.05 41.43 o 15 8 0 39.26 22.14 31.18 o 16 8 0 224.06 262.41 33.62 o 17 8 0 18.76 265.23 152.29 o 1 9 0 2588.01 2448.96 31.92 o 2 9 0 528.36 598.05 52.10 o 3 9 0 593.42 568.47 31.84 o 4 9 0 352.18 374.07 24.74 o 5 9 0 238.13 242.80 29.66 o 6 9 0 95.43 70.61 26.69 o 7 9 0 1108.91 1195.03 32.70 o 8 9 0 112.23 163.76 24.05 o 9 9 0 527.44 586.30 40.53 o 10 9 0 186.26 171.34 30.47 o 11 9 0 242.74 269.67 22.05 o 12 9 0 2.89 51.75 23.58 o 13 9 0 193.82 207.82 67.41 o 14 9 0 91.36 167.31 56.11 o 15 9 0 69.58 71.02 31.22 o 16 9 0 98.62 102.23 36.07 o 0 10 0 7.42 24.46 32.92 o 1 10 0 0.85 -1.73 31.24 o 2 10 0 451.98 438.28 30.47 o 3 10 0 13.62 40.22 38.68 o 4 10 0 921.33 1015.18 42.01 o 5 10 0 26.99 59.25 32.11 o 6 10 0 685.59 818.78 50.38 o 7 10 0 163.35 179.52 26.23 o 8 10 0 607.97 706.53 26.81 o 9 10 0 152.67 153.99 33.44 o 10 10 0 508.92 623.11 36.77 o 11 10 0 9.56 4.00 31.25 o 12 10 0 116.95 131.16 42.40 o 13 10 0 79.27 75.72 67.17 o 14 10 0 6.93 -13.28 31.83 o 1 11 0 589.18 629.28 51.48 o 2 11 0 77.65 121.54 46.16 o 3 11 0 144.57 142.85 21.81 o 4 11 0 1.37 29.69 27.44 o 5 11 0 98.96 156.23 28.67 o 6 11 0 35.63 35.81 29.51 o 7 11 0 97.22 121.69 36.14 o 8 11 0 29.09 36.42 32.59 o 9 11 0 167.90 267.23 43.30 o 10 11 0 0.09 72.60 48.02 o 11 11 0 141.25 190.48 40.01 o 12 11 0 30.70 87.87 52.38 o 13 11 0 131.79 174.84 40.77 o 1 12 0 3.44 -41.98 41.98 o 2 12 0 463.77 500.88 41.49 o 3 12 0 14.09 62.23 51.03 o 4 12 0 81.52 102.51 29.37 o 5 12 0 4.80 80.38 62.95 o 6 12 0 2.31 19.00 31.09 o 7 12 0 1.45 36.88 38.07 o 8 12 0 75.18 104.28 37.39 o 9 12 0 0.38 30.92 47.16 o 10 12 0 71.53 54.78 44.14 o 1 13 0 23.10 34.17 33.65 o 2 13 0 0.75 -7.98 31.87 o 3 13 0 7.15 12.95 27.22 o 4 13 0 17.99 33.88 31.46 o 5 13 0 64.82 93.39 46.67 o 6 13 0 38.39 66.85 34.41 o -21 1 1 0.77 -82.80 82.80 o -20 1 1 6.85 -20.14 33.00 o -19 1 1 0.88 -24.05 63.12 o -18 1 1 4.83 -54.35 54.35 o -17 1 1 8.73 48.51 23.75 o -16 1 1 116.09 145.05 50.98 o -15 1 1 9.52 22.10 24.90 o -14 1 1 584.58 594.26 29.06 o -13 1 1 226.93 231.49 87.10 o -12 1 1 2454.58 2628.00 101.49 o -11 1 1 232.28 187.92 53.09 o -10 1 1 1150.05 1135.54 106.22 o -9 1 1 274.37 318.31 23.66 o -8 1 1 11.36 7.97 20.50 o -7 1 1 179.48 177.45 29.41 o -6 1 1 1469.86 1446.49 96.00 o -5 1 1 12868.35 14185.55 288.84 o -4 1 1 5803.34 6267.04 94.33 o -3 1 1 708.40 841.47 18.36 o -2 1 1 59.85 71.86 7.61 o 1 1 1 1397.10 1333.55 36.78 o 2 1 1 11070.16 11416.89 811.03 o 4 1 1 5040.32 5438.94 170.68 o 5 1 1 19.02 78.66 35.49 o 6 1 1 1144.19 1071.38 61.36 o 7 1 1 3.83 17.94 12.97 o 8 1 1 1521.49 1728.34 78.68 o 9 1 1 4919.87 5745.36 141.60 o 10 1 1 877.45 815.53 126.24 o 11 1 1 381.97 379.72 32.61 o 12 1 1 81.22 54.48 33.16 o 13 1 1 2.62 -5.89 49.20 o 14 1 1 2.54 129.50 59.89 o 15 1 1 263.75 288.76 116.98 o 16 1 1 132.28 139.85 28.12 o 17 1 1 109.22 99.12 81.51 o 19 1 1 9.04 -1.92 37.07 o 20 1 1 18.49 19.97 97.47 o 21 1 1 17.00 18.97 27.62 o -21 2 1 33.00 -16.02 135.15 o -20 2 1 14.90 36.61 34.51 o -19 2 1 179.02 167.06 72.26 o -18 2 1 70.10 94.02 25.59 o -17 2 1 47.83 17.74 78.26 o -16 2 1 11.32 24.83 76.22 o -15 2 1 625.82 595.26 47.44 o -14 2 1 310.86 322.32 24.82 o -13 2 1 1636.05 1828.57 30.75 o -12 2 1 2.16 1.89 21.49 o -11 2 1 994.06 805.94 92.24 o -10 2 1 8.97 29.63 29.69 o -9 2 1 1429.20 1258.18 103.81 o -8 2 1 106.26 73.68 43.41 o -7 2 1 73.13 69.28 12.89 o -6 2 1 755.74 789.93 16.98 o -5 2 1 4842.75 6046.92 294.08 o -4 2 1 56722.50 67963.65 131.21 o -3 2 1 19000.38 19823.28 238.89 o -2 2 1 16.04 67.08 15.81 o -1 2 1 7469.45 8251.16 27.91 o 0 2 1 110.27 155.66 14.15 o 1 2 1 5973.93 6441.95 22.33 o 2 2 1 3009.32 2972.65 53.93 o 3 2 1 9.42 5.28 8.94 o 4 2 1 5280.07 5718.17 58.45 o 5 2 1 1108.69 1278.82 60.71 o 6 2 1 1278.02 1343.87 32.32 o 7 2 1 457.41 383.75 21.92 o 8 2 1 22.17 -27.67 31.69 o 9 2 1 2371.62 2913.31 69.79 o 10 2 1 90.08 163.03 26.39 o 11 2 1 936.46 994.99 42.51 o 12 2 1 356.37 302.36 28.42 o 13 2 1 122.35 106.88 38.36 o 14 2 1 121.38 113.82 34.85 o 15 2 1 5.28 55.82 27.08 o 16 2 1 5.43 25.98 27.28 o 17 2 1 2.47 68.68 57.26 o 18 2 1 1.22 55.44 54.56 o 19 2 1 73.11 77.69 24.35 o 20 2 1 18.68 0.17 34.02 o -21 3 1 0.10 -93.75 93.75 o -20 3 1 64.86 82.39 25.38 o -19 3 1 183.88 268.45 48.29 o -18 3 1 63.50 -10.38 85.09 o -17 3 1 901.54 979.74 53.44 o -16 3 1 182.18 90.67 41.49 o -15 3 1 77.83 85.85 29.68 o -14 3 1 190.69 185.25 24.80 o -13 3 1 21.42 45.74 32.47 o -12 3 1 22.11 51.37 21.13 o -11 3 1 373.27 357.87 64.62 o -10 3 1 50.48 17.18 20.61 o -9 3 1 164.83 167.70 17.24 o -8 3 1 2234.18 2570.83 56.79 o -7 3 1 2034.25 2113.38 47.74 o -6 3 1 19328.42 20830.18 95.09 o -5 3 1 10219.85 10164.26 405.10 o -4 3 1 8266.71 7974.62 116.42 o -3 3 1 2582.21 2752.72 38.72 o -2 3 1 2934.40 2825.66 22.27 o -1 3 1 0.46 33.98 21.60 o 0 3 1 94.53 165.03 23.19 o 1 3 1 1188.02 1209.44 12.76 o 2 3 1 51.58 75.99 19.53 o 3 3 1 511.68 464.88 18.39 o 4 3 1 1147.18 1030.42 29.38 o 5 3 1 27.05 60.35 16.22 o 6 3 1 3160.64 3000.98 89.14 o 7 3 1 875.99 819.79 23.09 o 8 3 1 10090.83 11335.30 353.48 o 9 3 1 1915.34 2320.84 114.94 o 10 3 1 7702.17 8185.78 364.64 o 11 3 1 197.75 204.37 25.92 o 12 3 1 639.64 587.85 65.77 o 13 3 1 140.18 153.73 64.12 o 14 3 1 1.52 37.21 74.72 o 15 3 1 54.22 151.29 69.85 o 16 3 1 156.54 183.69 54.27 o 17 3 1 21.19 59.86 68.19 o 18 3 1 208.78 241.41 41.94 o 19 3 1 14.56 29.08 56.04 o 20 3 1 318.98 314.58 63.05 o -20 4 1 10.45 19.68 49.66 o -19 4 1 130.56 193.31 62.21 o -18 4 1 80.39 144.16 26.41 o -17 4 1 24.13 55.32 26.73 o -16 4 1 1572.69 1771.63 29.09 o -15 4 1 1.94 -7.31 29.44 o -14 4 1 840.50 869.36 29.19 o -13 4 1 159.26 192.39 22.47 o -12 4 1 0.31 48.95 53.82 o -11 4 1 1115.69 1163.34 59.88 o -10 4 1 161.63 196.49 17.75 o -9 4 1 5068.39 5465.98 251.54 o -8 4 1 2231.70 2185.77 49.20 o -7 4 1 8788.88 10350.25 91.43 o -6 4 1 780.96 744.39 20.69 o -5 4 1 7188.98 7263.29 166.14 o -4 4 1 2309.64 2138.91 43.59 o -3 4 1 13754.01 13270.06 348.21 o -2 4 1 815.55 830.77 22.18 o -1 4 1 675.54 698.81 28.95 o 0 4 1 3510.94 3714.96 19.42 o 1 4 1 431.48 546.77 42.40 o 2 4 1 479.59 463.51 16.57 o 3 4 1 267.21 258.65 17.33 o 4 4 1 394.39 410.97 12.96 o 5 4 1 1823.85 1661.69 19.88 o 6 4 1 1305.80 1191.16 25.91 o 7 4 1 8515.28 7892.66 127.40 o 8 4 1 713.26 670.46 55.79 o 9 4 1 6552.94 5958.51 251.95 o 10 4 1 58.28 50.39 17.22 o 11 4 1 1375.48 1486.35 116.94 o 12 4 1 155.04 149.32 18.11 o 13 4 1 215.55 201.37 30.30 o 14 4 1 119.84 69.65 46.77 o 15 4 1 2.64 37.20 27.83 o 16 4 1 39.58 57.56 26.27 o 17 4 1 323.65 274.53 29.51 o 18 4 1 19.10 53.79 26.09 o 19 4 1 497.06 496.91 41.52 o 20 4 1 20.25 319.69 102.84 o -20 5 1 42.00 58.53 26.26 o -19 5 1 46.97 88.70 28.05 o -18 5 1 99.55 165.26 42.22 o -17 5 1 177.18 267.27 68.36 o -16 5 1 730.35 508.69 84.09 o -15 5 1 501.88 549.29 26.97 o -14 5 1 64.20 79.23 24.97 o -13 5 1 323.36 398.98 22.70 o -12 5 1 790.82 764.32 20.91 o -11 5 1 109.78 119.96 22.05 o -10 5 1 2068.70 2193.25 47.55 o -9 5 1 0.56 5.83 20.37 o -8 5 1 96.18 80.18 28.59 o -7 5 1 519.52 556.24 26.95 o -6 5 1 1746.75 1841.92 30.28 o -5 5 1 180.27 123.27 14.41 o -4 5 1 7366.89 7519.36 168.73 o -3 5 1 1.09 27.08 13.36 o -2 5 1 13767.40 14577.98 94.64 o -1 5 1 75.80 88.19 21.82 o 0 5 1 5329.90 5293.27 112.59 o 1 5 1 1018.07 1037.98 17.45 o 2 5 1 525.57 426.95 40.15 o 3 5 1 83.60 75.11 15.37 o 4 5 1 664.36 638.39 22.25 o 5 5 1 1453.17 1461.42 19.93 o 6 5 1 565.76 588.81 33.17 o 7 5 1 210.92 111.22 28.63 o 8 5 1 3170.60 3142.81 114.24 o 9 5 1 4.41 -11.25 22.85 o 10 5 1 4063.75 4328.73 251.74 o 11 5 1 641.65 680.09 31.42 o 12 5 1 805.64 889.61 53.11 o 13 5 1 196.64 69.50 68.15 o 14 5 1 565.44 657.11 67.34 o 15 5 1 4.52 55.24 31.77 o 16 5 1 98.48 136.12 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