#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011563.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_2011563_Fobs loop_ _publ_author_name 'Marmion, Celine J.' 'Murphy, Terry' 'Starikova, Zoya' 'Nolan, Kevin B.' _publ_section_title ; Redetermination of fac-tris(benzohydroxamato)iron(III) trihydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e491 _journal_page_last e492 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 90.300 _cell_angle_gamma 90 _cell_length_a 12.9459 _cell_length_b 13.1082 _cell_length_c 13.9889 _exptl_crystal_F_000 1076.00 _reflns_d_resolution_high 0.7813 _[local]_cod_data_source_file qd0034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'CT78 with new refinement [21-07-00]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.22 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4372.55 4843.01 127.31 o 4 0 0 350.76 509.97 59.49 o 6 0 0 6451.07 6276.80 130.71 o 8 0 0 4297.10 4228.32 127.13 o 10 0 0 2236.05 2147.53 107.16 o 12 0 0 597.60 602.18 113.45 o 14 0 0 19.04 -32.40 98.42 o 16 0 0 200.37 162.44 188.18 o 1 1 0 292.20 293.32 18.96 o 2 1 0 310.24 332.24 31.24 o 3 1 0 16110.39 16671.95 193.18 o 4 1 0 914.87 897.70 49.44 o 5 1 0 226.12 224.76 42.72 o 6 1 0 4757.91 4616.27 90.46 o 7 1 0 131.26 152.72 48.28 o 8 1 0 1173.08 1098.67 67.49 o 9 1 0 841.95 745.58 60.38 o 10 1 0 565.26 548.13 62.54 o 11 1 0 66.33 60.68 54.24 o 12 1 0 96.91 82.33 54.69 o 13 1 0 14.96 -18.60 63.93 o 14 1 0 180.62 176.52 90.10 o 15 1 0 120.36 147.80 94.68 o 16 1 0 22.41 65.49 97.20 o 0 2 0 1394.29 1559.53 46.66 o 1 2 0 12085.01 13535.61 404.50 o 2 2 0 5677.52 6188.21 243.59 o 3 2 0 23.20 20.84 43.01 o 4 2 0 2304.84 2384.22 67.27 o 5 2 0 3279.51 3142.99 80.50 o 6 2 0 3357.98 3495.13 90.47 o 7 2 0 52.42 28.14 53.41 o 8 2 0 551.44 533.96 64.26 o 9 2 0 308.50 270.83 63.24 o 10 2 0 1.98 -31.21 56.93 o 11 2 0 620.25 565.24 71.85 o 12 2 0 118.50 149.01 62.35 o 13 2 0 78.22 68.35 62.92 o 14 2 0 149.19 194.03 93.57 o 15 2 0 353.81 423.34 101.96 o 16 2 0 143.18 256.98 102.30 o 1 3 0 1833.86 1902.97 44.36 o 2 3 0 6089.46 6721.43 144.22 o 3 3 0 488.04 549.12 53.23 o 4 3 0 12.05 -2.02 41.73 o 5 3 0 91.84 160.71 46.47 o 6 3 0 415.77 343.97 52.86 o 7 3 0 633.28 560.81 60.14 o 8 3 0 1731.47 1707.71 84.82 o 9 3 0 77.90 60.65 57.98 o 10 3 0 219.08 252.21 66.02 o 11 3 0 8.24 42.33 60.98 o 12 3 0 53.23 67.78 60.19 o 13 3 0 0.88 22.63 60.89 o 14 3 0 24.93 22.23 84.20 o 15 3 0 86.84 43.21 103.02 o 16 3 0 276.98 361.35 122.26 o 0 4 0 9979.64 10092.21 147.83 o 1 4 0 1718.18 1770.86 50.47 o 2 4 0 73.18 172.90 71.65 o 3 4 0 1193.30 1084.55 43.36 o 4 4 0 1678.98 1602.22 64.99 o 5 4 0 6.24 64.21 45.84 o 6 4 0 1365.81 1304.20 69.43 o 7 4 0 3073.09 3066.04 92.66 o 8 4 0 522.54 519.58 65.01 o 9 4 0 938.26 916.91 75.97 o 10 4 0 1106.25 1116.65 85.85 o 11 4 0 5.50 -34.02 58.29 o 12 4 0 420.07 357.01 69.23 o 13 4 0 333.56 383.96 71.89 o 14 4 0 2.31 23.00 100.00 o 15 4 0 355.79 355.69 113.92 o 16 4 0 147.42 151.62 118.01 o 1 5 0 48.33 48.37 37.86 o 2 5 0 4312.38 4544.63 132.05 o 3 5 0 248.62 237.00 76.46 o 4 5 0 295.92 284.08 35.95 o 5 5 0 152.63 100.84 51.29 o 6 5 0 28.97 26.71 45.50 o 7 5 0 153.68 108.78 52.77 o 8 5 0 1.88 0.29 53.38 o 9 5 0 715.63 654.17 74.56 o 10 5 0 395.37 401.24 69.82 o 11 5 0 1870.21 1955.17 101.93 o 12 5 0 132.83 93.98 75.66 o 13 5 0 74.34 118.19 77.75 o 14 5 0 18.05 85.78 94.97 o 15 5 0 88.01 108.46 108.97 o 0 6 0 11822.67 11898.42 521.91 o 1 6 0 308.91 282.64 42.85 o 2 6 0 14852.98 15889.15 254.18 o 3 6 0 4818.57 4990.30 290.31 o 4 6 0 2894.80 2493.92 131.88 o 5 6 0 2375.47 2143.48 135.06 o 6 6 0 3000.78 2938.62 84.27 o 7 6 0 29.85 -6.21 47.69 o 8 6 0 1703.43 1792.84 84.19 o 9 6 0 286.90 262.95 75.84 o 10 6 0 908.19 928.98 95.52 o 11 6 0 137.49 91.85 72.14 o 12 6 0 921.63 923.66 100.95 o 13 6 0 49.84 13.80 78.05 o 14 6 0 240.03 307.46 118.26 o 15 6 0 21.70 -56.42 106.26 o 1 7 0 48.73 25.14 45.52 o 2 7 0 931.35 874.41 81.29 o 3 7 0 34.11 -7.90 78.99 o 4 7 0 25.12 29.75 83.02 o 5 7 0 324.97 229.03 89.27 o 6 7 0 912.16 804.48 109.02 o 7 7 0 35.17 5.44 68.60 o 8 7 0 8.54 33.04 71.65 o 9 7 0 50.20 40.03 75.76 o 10 7 0 80.17 83.65 73.27 o 11 7 0 9.05 20.92 76.24 o 12 7 0 379.38 314.41 87.54 o 13 7 0 114.40 97.18 109.02 o 14 7 0 16.92 48.89 146.36 o 15 7 0 27.42 91.70 116.78 o 0 8 0 1037.17 1047.35 92.47 o 1 8 0 2118.22 2200.22 72.62 o 2 8 0 1123.56 1075.39 83.76 o 3 8 0 8770.00 8345.74 183.30 o 4 8 0 16.09 56.05 85.20 o 5 8 0 14.48 -26.41 88.00 o 6 8 0 2.49 -89.98 89.98 o 7 8 0 80.95 141.18 76.75 o 8 8 0 735.36 711.81 92.93 o 9 8 0 191.83 267.02 82.53 o 10 8 0 111.03 86.71 73.75 o 11 8 0 771.10 728.56 100.71 o 12 8 0 2.36 30.54 77.77 o 13 8 0 924.67 1160.62 158.91 o 14 8 0 2.39 43.93 122.26 o 1 9 0 7.29 20.47 54.46 o 2 9 0 172.49 164.18 72.81 o 3 9 0 0.06 -21.09 71.63 o 4 9 0 197.15 170.77 80.74 o 5 9 0 73.11 33.38 94.10 o 6 9 0 801.51 726.38 122.16 o 7 9 0 581.79 476.44 114.04 o 8 9 0 75.11 68.68 77.64 o 9 9 0 39.48 37.73 78.23 o 10 9 0 42.68 43.45 73.88 o 11 9 0 12.59 -75.13 75.13 o 12 9 0 4.87 6.49 82.33 o 13 9 0 206.93 271.72 127.85 o 0 10 0 1241.62 1436.25 201.04 o 1 10 0 826.68 915.13 94.22 o 2 10 0 1010.75 935.57 96.33 o 3 10 0 1254.74 1256.90 105.07 o 4 10 0 1386.40 1396.70 111.42 o 5 10 0 14.58 -32.81 78.32 o 6 10 0 728.02 765.99 118.62 o 7 10 0 5.10 32.46 91.59 o 8 10 0 781.30 884.17 100.56 o 9 10 0 390.57 298.12 86.77 o 10 10 0 42.24 107.92 83.43 o 11 10 0 3.27 -0.40 77.81 o 12 10 0 329.28 410.30 98.96 o 13 10 0 5.05 54.74 121.78 o 1 11 0 309.62 358.55 118.81 o 2 11 0 14.56 20.23 74.71 o 3 11 0 116.22 114.14 79.72 o 4 11 0 246.19 186.70 85.21 o 5 11 0 536.04 488.46 94.59 o 6 11 0 42.88 70.71 81.79 o 7 11 0 877.11 826.30 103.39 o 8 11 0 53.41 37.47 77.57 o 9 11 0 923.55 954.09 111.20 o 10 11 0 42.60 32.88 84.03 o 11 11 0 275.49 272.01 94.79 o 12 11 0 41.11 2.54 90.86 o 0 12 0 1792.18 1888.19 242.86 o 1 12 0 149.56 201.14 117.70 o 2 12 0 1511.57 1495.81 156.94 o 3 12 0 906.57 872.44 136.47 o 4 12 0 234.42 186.66 83.45 o 5 12 0 274.31 277.78 88.03 o 6 12 0 366.88 386.81 94.62 o 7 12 0 489.20 590.77 104.80 o 8 12 0 245.32 258.05 79.80 o 9 12 0 1003.57 1030.57 117.71 o 10 12 0 97.28 75.42 90.63 o 11 12 0 162.50 151.70 95.21 o 1 13 0 194.06 231.72 127.24 o 2 13 0 966.59 848.60 145.98 o 3 13 0 169.57 64.44 117.07 o 4 13 0 1.82 60.60 115.73 o 5 13 0 218.73 115.72 119.35 o 6 13 0 127.15 62.40 83.75 o 7 13 0 264.72 238.34 95.46 o 8 13 0 9.89 82.84 75.78 o 9 13 0 0.73 34.12 75.95 o 10 13 0 5.97 21.04 80.25 o 0 14 0 10.81 28.95 165.66 o 1 14 0 1154.25 1221.51 169.44 o 2 14 0 143.04 45.30 123.82 o 3 14 0 928.58 1095.33 159.64 o 4 14 0 11.65 33.52 114.85 o 5 14 0 148.05 122.13 122.76 o 6 14 0 15.80 -30.29 115.33 o 7 14 0 221.38 243.24 129.51 o 8 14 0 64.29 57.38 93.71 o 9 14 0 204.27 294.92 90.20 o 1 15 0 42.15 16.71 130.21 o 2 15 0 19.14 -120.44 120.44 o 3 15 0 114.52 181.83 142.45 o 4 15 0 0.41 -82.80 125.57 o 5 15 0 1.48 36.88 127.09 o 6 15 0 80.66 101.53 127.31 o 7 15 0 21.22 -66.75 118.28 o 0 16 0 950.58 1079.20 260.55 o 1 16 0 14.92 32.74 134.82 o 2 16 0 976.85 1107.83 181.58 o 3 16 0 1.74 111.11 148.41 o 4 16 0 52.66 21.95 144.92 o -15 0 1 56.55 41.29 102.95 o -13 0 1 814.81 852.06 127.77 o -11 0 1 3731.37 3822.08 183.97 o -9 0 1 480.67 473.64 71.24 o -7 0 1 2009.31 1814.76 85.44 o -5 0 1 4518.10 4098.04 178.55 o -3 0 1 61612.92 61892.94 267.89 o -1 0 1 33748.85 35435.67 198.49 o 1 0 1 37876.25 40130.00 424.90 o 3 0 1 4820.20 4632.74 90.93 o 5 0 1 2920.43 2893.06 92.78 o 7 0 1 71.31 52.54 57.74 o 9 0 1 5888.29 5792.14 153.93 o 11 0 1 4646.55 4566.53 151.84 o 13 0 1 31.83 -10.02 94.16 o 15 0 1 350.34 511.45 194.61 o -16 1 1 439.01 504.59 109.94 o -15 1 1 86.28 121.33 97.68 o -14 1 1 6.47 -39.05 82.72 o -13 1 1 473.46 471.02 77.76 o -12 1 1 75.02 45.55 54.96 o -11 1 1 50.58 74.20 56.11 o -10 1 1 1692.31 1616.19 78.77 o -9 1 1 141.92 123.15 51.25 o -8 1 1 738.88 678.14 55.27 o -7 1 1 108.75 73.90 43.88 o -6 1 1 2883.42 2839.02 73.15 o -5 1 1 49.61 40.84 38.56 o -4 1 1 4893.36 4766.50 102.71 o -3 1 1 1620.96 1637.66 43.97 o -2 1 1 363.36 403.67 24.51 o -1 1 1 306.02 328.50 20.31 o 0 1 1 33.86 11.52 16.86 o 1 1 1 2567.44 2668.82 39.93 o 2 1 1 9.56 15.84 30.68 o 3 1 1 367.10 391.95 44.08 o 4 1 1 57.70 93.54 36.33 o 5 1 1 314.94 301.40 39.04 o 6 1 1 144.98 172.11 39.55 o 7 1 1 680.30 719.86 50.94 o 8 1 1 11.92 -2.31 41.50 o 9 1 1 123.68 143.81 53.18 o 10 1 1 199.93 202.56 56.70 o 11 1 1 825.37 792.62 69.30 o 12 1 1 2.58 -12.55 58.90 o 13 1 1 41.50 50.28 63.64 o 14 1 1 4.64 58.05 70.04 o 15 1 1 240.77 327.83 97.86 o 16 1 1 76.78 144.43 92.56 o -16 2 1 0.76 74.15 99.35 o -15 2 1 74.23 50.92 85.14 o -14 2 1 10.45 -0.46 88.29 o -13 2 1 85.01 81.91 83.51 o -12 2 1 117.12 92.46 61.29 o -11 2 1 1223.59 1216.81 85.19 o -10 2 1 1720.26 1613.61 87.78 o -9 2 1 1.87 -30.42 54.66 o -8 2 1 224.00 285.51 56.54 o -7 2 1 233.65 240.36 54.08 o -6 2 1 523.22 503.97 54.44 o -5 2 1 3318.09 3204.51 75.74 o -4 2 1 9.77 35.21 35.65 o -3 2 1 10485.70 10703.99 231.51 o -2 2 1 779.93 746.07 37.13 o -1 2 1 11048.32 11181.81 179.45 o 0 2 1 6283.26 6656.84 113.08 o 1 2 1 1070.94 1071.37 29.60 o 2 2 1 16623.75 17023.38 109.94 o 3 2 1 14006.92 14139.80 125.98 o 4 2 1 6684.93 7021.37 182.00 o 5 2 1 6.19 -3.29 43.66 o 6 2 1 2774.22 2526.95 109.34 o 7 2 1 243.96 172.71 55.32 o 8 2 1 1538.53 1427.99 78.26 o 9 2 1 2825.49 2648.22 99.25 o 10 2 1 3668.89 3521.40 118.76 o 11 2 1 6.12 13.95 61.54 o 12 2 1 350.91 340.02 69.51 o 13 2 1 0.58 0.30 63.01 o 14 2 1 331.25 399.65 77.26 o 15 2 1 77.38 147.85 89.86 o 16 2 1 401.00 495.96 132.20 o -16 3 1 226.56 237.10 121.37 o -15 3 1 36.69 6.41 106.46 o -14 3 1 31.33 -10.10 81.69 o -13 3 1 23.68 96.10 78.52 o -12 3 1 57.28 15.19 58.02 o -11 3 1 2039.91 1985.54 97.87 o -10 3 1 6.72 39.71 59.85 o -9 3 1 4084.74 4023.67 115.09 o -8 3 1 265.22 254.85 58.39 o -7 3 1 1019.48 951.66 64.99 o -6 3 1 644.39 577.80 55.32 o -5 3 1 2929.17 2671.44 73.33 o -4 3 1 408.71 440.57 36.27 o -3 3 1 3521.98 3454.56 68.56 o -2 3 1 4655.87 4771.57 102.82 o -1 3 1 11185.17 11653.37 137.77 o 0 3 1 10040.17 9807.40 278.88 o 1 3 1 733.54 770.05 39.15 o 2 3 1 8084.64 8664.50 176.43 o 3 3 1 8300.57 8332.87 188.97 o 4 3 1 556.00 575.22 47.56 o 5 3 1 41.03 16.75 43.85 o 6 3 1 1128.57 1154.46 82.18 o 7 3 1 138.82 189.67 54.10 o 8 3 1 432.74 459.24 62.69 o 9 3 1 141.14 122.31 60.93 o 10 3 1 17.14 42.81 62.92 o 11 3 1 27.14 55.70 61.15 o 12 3 1 3.27 11.43 61.41 o 13 3 1 0.46 17.80 61.50 o 14 3 1 106.59 179.71 68.69 o 15 3 1 4.86 78.95 105.10 o 16 3 1 15.90 46.64 167.27 o -16 4 1 1.14 -23.77 106.22 o -15 4 1 31.25 0.78 108.57 o -14 4 1 87.51 187.71 103.87 o -13 4 1 35.62 150.95 80.38 o -12 4 1 83.67 131.68 63.31 o -11 4 1 25.38 37.04 61.85 o -10 4 1 29.30 5.72 61.73 o -9 4 1 202.88 165.78 62.56 o -8 4 1 11.42 -3.22 55.28 o -7 4 1 564.22 466.82 58.02 o -6 4 1 2.66 -22.88 48.56 o -5 4 1 2302.12 2422.12 73.56 o -4 4 1 9339.65 9480.83 104.00 o -3 4 1 150.38 135.31 70.75 o -2 4 1 5241.31 5279.61 87.33 o -1 4 1 3793.85 3755.88 74.45 o 0 4 1 468.90 483.65 45.79 o 1 4 1 3331.31 3479.53 84.07 o 2 4 1 870.42 769.35 82.16 o 3 4 1 173.54 111.33 39.30 o 4 4 1 1500.81 1503.13 56.64 o 5 4 1 7295.53 7078.68 109.18 o 6 4 1 194.46 152.76 49.43 o 7 4 1 603.01 516.42 57.91 o 8 4 1 2966.00 2874.89 96.63 o 9 4 1 3981.99 3810.63 114.66 o 10 4 1 72.78 79.69 63.54 o 11 4 1 688.11 729.71 78.71 o 12 4 1 171.56 137.59 62.45 o 13 4 1 69.18 39.01 72.26 o 14 4 1 564.38 612.09 92.85 o 15 4 1 76.84 147.92 112.64 o 16 4 1 58.56 73.98 178.53 o -15 5 1 0.97 65.24 114.39 o -14 5 1 263.79 342.34 113.34 o -13 5 1 320.53 299.20 110.34 o -12 5 1 252.51 155.63 76.74 o -11 5 1 37.83 18.21 60.97 o -10 5 1 2553.60 2648.75 107.77 o -9 5 1 39.26 5.91 59.19 o -8 5 1 1707.55 1817.54 85.78 o -7 5 1 190.94 165.28 54.53 o -6 5 1 1836.00 1803.81 73.25 o -5 5 1 898.18 1078.77 70.80 o -4 5 1 82.26 95.25 31.72 o -3 5 1 7885.51 8531.83 185.50 o -2 5 1 304.51 337.11 39.25 o -1 5 1 28.42 18.15 38.38 o 0 5 1 7999.52 8646.61 124.15 o 1 5 1 3521.41 3639.73 71.51 o 2 5 1 0.48 -17.07 52.15 o 3 5 1 1212.18 1313.17 94.96 o 4 5 1 2706.64 2713.15 63.91 o 5 5 1 2.74 32.71 41.16 o 6 5 1 715.02 690.17 54.69 o 7 5 1 1051.69 1094.47 66.47 o 8 5 1 74.93 77.41 52.90 o 9 5 1 74.86 34.49 57.41 o 10 5 1 312.23 336.13 67.63 o 11 5 1 8.87 6.83 60.33 o 12 5 1 250.09 241.32 83.68 o 13 5 1 1.85 -28.45 70.33 o 14 5 1 153.65 183.15 79.33 o 15 5 1 20.28 33.18 103.87 o -15 6 1 177.60 178.96 120.17 o -14 6 1 3.72 83.63 113.23 o -13 6 1 547.68 667.18 135.81 o -12 6 1 8.93 23.29 73.95 o -11 6 1 350.00 374.44 81.09 o -10 6 1 213.78 188.34 76.28 o -9 6 1 67.92 61.47 62.92 o -8 6 1 1.92 13.61 56.70 o -7 6 1 3344.40 3349.94 115.54 o -6 6 1 934.70 907.93 77.91 o -5 6 1 4246.21 4282.86 145.53 o -4 6 1 5671.23 5978.35 146.68 o -3 6 1 2845.09 2636.15 122.26 o -2 6 1 2997.38 3001.98 83.21 o -1 6 1 12011.92 12892.43 307.43 o 0 6 1 809.76 795.75 52.17 o 1 6 1 10254.42 10481.50 115.99 o 2 6 1 10.81 -7.57 59.39 o 3 6 1 12816.57 13168.03 240.53 o 4 6 1 1649.65 1656.09 180.94 o 5 6 1 125.45 100.52 34.79 o 6 6 1 2265.18 2151.65 70.22 o 7 6 1 1897.02 1930.60 76.78 o 8 6 1 1.67 18.56 49.93 o 9 6 1 1383.81 1453.76 106.13 o 10 6 1 135.24 69.07 72.70 o 11 6 1 630.96 549.20 87.95 o 12 6 1 1.80 -8.09 76.49 o 13 6 1 725.03 917.01 107.48 o 14 6 1 5.52 61.97 80.83 o 15 6 1 178.34 252.43 116.52 o -15 7 1 20.70 -32.17 156.01 o -14 7 1 66.54 38.45 125.48 o -13 7 1 304.43 394.49 127.64 o -12 7 1 37.99 -1.69 75.42 o -11 7 1 237.00 188.40 79.97 o -10 7 1 115.53 91.40 71.14 o -9 7 1 30.06 32.04 74.22 o -8 7 1 1587.35 1628.72 111.27 o -7 7 1 101.64 124.85 74.46 o -6 7 1 2.47 -17.36 42.72 o -5 7 1 1415.70 1416.77 121.67 o -4 7 1 2.54 17.69 83.02 o -3 7 1 1552.64 1632.81 117.37 o -2 7 1 5403.00 5246.61 100.05 o -1 7 1 523.98 516.74 50.07 o 0 7 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