#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217359.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_2217359_Fobs loop_ _publ_author_name '\,Serb, Mihaela-Diana' 'Calmuschi-Cula, Beatrice' 'Dumitru, Florina' 'Englert, Ulli' 'Guran, Cornelia' _publ_section_title ; Tris[4-(2-pyridylmethyleneamino)phenol]iron(II) bis(perchlorate) ; _journal_coeditor_code WN2231 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m212 _journal_page_last m213 _journal_volume 64 _journal_year 2008 _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 91.089 _cell_angle_gamma 90.000 _cell_length_a 16.2010 _cell_length_b 9.1222 _cell_length_c 23.7870 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high .7709 _[local]_cod_data_source_file wn2231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mura17 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.29 _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 12671.82 12946.17 270.85 o 3 0 0 274.19 282.44 38.08 o 4 0 0 4575.10 4784.01 245.86 o 5 0 0 1945.32 1647.10 299.53 o 6 0 0 14528.58 14197.61 399.65 o 7 0 0 3917.52 3631.22 141.51 o 8 0 0 1215.05 1624.97 146.84 o 9 0 0 913.10 1098.05 100.36 o 10 0 0 116.37 356.33 98.27 o 11 0 0 617.09 598.89 84.78 o 12 0 0 1005.25 1035.16 105.87 o 13 0 0 368.30 332.34 83.50 o 14 0 0 138.18 58.37 73.65 o 15 0 0 1.48 -35.05 82.69 o 16 0 0 1320.71 1525.33 190.30 o 17 0 0 18.92 -106.27 110.89 o 18 0 0 1758.07 1813.74 217.81 o 19 0 0 484.67 180.85 139.15 o 20 0 0 59.47 97.57 171.28 o 21 0 0 13.00 -69.42 215.77 o 1 1 0 28405.19 24992.90 340.09 o 2 1 0 1629.92 1728.90 32.89 o 3 1 0 768.39 715.16 24.20 o 4 1 0 5009.71 4771.75 95.54 o 5 1 0 5121.92 5187.84 119.76 o 6 1 0 92.94 112.02 31.11 o 7 1 0 15496.89 15779.03 316.89 o 8 1 0 4.35 -14.99 35.01 o 9 1 0 4815.20 4801.05 131.62 o 10 1 0 244.87 333.63 50.46 o 11 1 0 2859.94 2888.54 107.35 o 12 1 0 10.05 -20.19 42.77 o 13 1 0 132.69 232.49 60.38 o 14 1 0 39.74 61.81 56.57 o 15 1 0 70.27 87.65 67.21 o 16 1 0 1256.14 1114.16 107.64 o 17 1 0 1299.61 1251.42 136.99 o 18 1 0 32.75 105.41 155.86 o 19 1 0 227.19 146.16 103.35 o 20 1 0 13.33 6.18 115.24 o 0 2 0 244.65 284.08 37.41 o 1 2 0 9642.01 10843.89 180.60 o 2 2 0 511.15 537.41 30.30 o 3 2 0 25265.57 27402.92 415.86 o 4 2 0 309.75 346.56 29.18 o 5 2 0 18852.61 19702.32 381.67 o 6 2 0 1465.22 1493.31 101.54 o 7 2 0 8249.99 9123.17 201.07 o 8 2 0 929.43 938.89 58.66 o 9 2 0 3555.08 3773.70 114.98 o 10 2 0 1279.61 1179.42 70.31 o 11 2 0 1480.14 1617.50 83.27 o 12 2 0 162.96 110.23 50.62 o 13 2 0 541.38 752.30 90.98 o 14 2 0 225.34 193.64 71.10 o 15 2 0 136.23 104.27 69.30 o 16 2 0 41.27 56.97 71.63 o 17 2 0 16.11 33.46 96.05 o 18 2 0 742.91 651.66 120.66 o 19 2 0 36.37 80.04 104.35 o 20 2 0 775.13 910.52 161.71 o 1 3 0 2.76 21.22 44.81 o 2 3 0 1140.43 1307.79 89.99 o 3 3 0 3815.13 3414.10 92.80 o 4 3 0 12.69 45.86 30.41 o 5 3 0 1239.06 1119.81 81.24 o 6 3 0 3099.70 3649.01 103.70 o 7 3 0 6025.36 6150.30 153.59 o 8 3 0 205.03 224.10 67.45 o 9 3 0 4375.03 4101.19 125.97 o 10 3 0 1709.91 1721.42 99.28 o 11 3 0 25.12 166.11 63.52 o 12 3 0 348.65 389.21 75.32 o 13 3 0 1933.72 1835.51 131.29 o 14 3 0 4.83 18.87 67.40 o 15 3 0 589.51 715.19 107.17 o 16 3 0 2.09 -5.08 79.46 o 17 3 0 371.33 347.58 94.28 o 18 3 0 384.36 472.58 109.80 o 19 3 0 253.58 268.68 121.75 o 0 4 0 1556.06 1739.16 124.65 o 1 4 0 405.18 356.54 73.18 o 2 4 0 3137.07 3114.22 108.14 o 3 4 0 71.88 71.98 39.52 o 4 4 0 149.76 235.62 49.69 o 5 4 0 1253.61 1173.38 68.72 o 6 4 0 1.04 -42.60 42.60 o 7 4 0 722.55 596.23 56.53 o 8 4 0 705.45 775.97 63.68 o 9 4 0 74.76 24.37 57.53 o 10 4 0 529.78 649.35 79.54 o 11 4 0 5911.18 5595.26 191.61 o 12 4 0 5.95 20.77 70.87 o 13 4 0 1489.04 1268.50 108.39 o 14 4 0 463.82 614.41 102.33 o 15 4 0 104.97 227.11 83.16 o 16 4 0 49.97 63.06 83.99 o 17 4 0 163.09 146.43 95.62 o 18 4 0 58.52 74.01 127.03 o 19 4 0 7.03 160.54 271.97 o 1 5 0 519.06 614.62 76.92 o 2 5 0 495.44 699.31 155.65 o 3 5 0 643.24 619.24 65.29 o 4 5 0 3445.45 3302.42 111.04 o 5 5 0 425.59 422.02 56.96 o 6 5 0 43.80 16.04 49.01 o 7 5 0 2.57 -7.09 50.22 o 8 5 0 585.64 584.14 62.10 o 9 5 0 358.59 476.57 78.63 o 10 5 0 3005.41 2838.23 211.06 o 11 5 0 291.25 296.43 85.95 o 12 5 0 277.05 353.74 80.12 o 13 5 0 537.47 456.46 92.45 o 14 5 0 22.85 -46.76 78.11 o 15 5 0 50.87 -42.41 88.91 o 16 5 0 95.38 -17.44 126.02 o 17 5 0 443.51 577.98 148.56 o 18 5 0 156.39 250.91 283.14 o 0 6 0 2909.23 3157.25 202.98 o 1 6 0 1491.63 1676.00 120.35 o 2 6 0 1084.95 1144.05 105.76 o 3 6 0 4.33 75.58 60.70 o 4 6 0 2.64 33.33 58.89 o 5 6 0 876.25 869.58 78.52 o 6 6 0 4132.90 4182.95 135.75 o 7 6 0 145.09 131.78 70.01 o 8 6 0 3180.51 2955.57 142.20 o 9 6 0 276.89 448.41 80.77 o 10 6 0 480.26 439.69 101.11 o 11 6 0 1.40 -4.47 79.03 o 12 6 0 522.30 601.93 106.64 o 13 6 0 208.34 25.54 94.35 o 14 6 0 127.72 142.66 141.41 o 15 6 0 280.30 492.99 163.42 o 16 6 0 17.84 235.16 167.57 o 1 7 0 1805.15 1903.23 127.06 o 2 7 0 576.02 529.66 77.78 o 3 7 0 5546.08 5036.19 170.86 o 4 7 0 922.85 890.72 84.85 o 5 7 0 1363.04 1421.30 99.72 o 6 7 0 368.94 393.07 78.64 o 7 7 0 3525.41 3343.00 264.07 o 8 7 0 12.07 52.88 76.08 o 9 7 0 603.08 720.34 110.83 o 10 7 0 1.87 -28.16 89.13 o 11 7 0 93.54 17.41 156.99 o 12 7 0 .40 -158.71 164.51 o 13 7 0 1081.83 1095.08 236.40 o 14 7 0 .60 67.16 181.60 o 15 7 0 120.49 134.43 207.39 o 0 8 0 1548.39 1489.98 213.62 o 1 8 0 391.60 498.41 133.15 o 2 8 0 3790.48 3885.86 193.66 o 3 8 0 .15 83.82 72.12 o 4 8 0 7715.29 7643.95 237.10 o 5 8 0 1262.31 1188.43 121.97 o 6 8 0 217.90 147.68 91.51 o 7 8 0 383.82 591.24 107.63 o 8 8 0 123.64 256.68 116.14 o 9 8 0 4.20 -50.93 178.81 o 10 8 0 1120.12 1260.56 245.86 o 11 8 0 248.65 99.29 190.84 o 12 8 0 713.73 750.04 225.87 o 13 8 0 2.79 284.00 210.83 o 14 8 0 1108.64 1104.75 263.70 o 1 9 0 196.10 99.21 115.99 o 2 9 0 832.08 894.04 166.49 o 3 9 0 536.28 488.41 101.09 o 4 9 0 30.91 121.12 104.12 o 5 9 0 672.73 780.33 205.83 o 6 9 0 176.62 680.62 229.52 o 7 9 0 36.99 -100.36 209.22 o 8 9 0 15.74 -60.39 193.74 o 9 9 0 1286.13 1413.15 260.69 o 10 9 0 197.90 223.08 202.45 o 11 9 0 827.01 629.90 226.41 o 12 9 0 361.16 326.88 237.48 o 0 10 0 1606.06 1273.78 253.38 o 1 10 0 977.47 880.78 133.14 o 2 10 0 423.29 652.51 175.81 o 3 10 0 1075.53 938.94 247.68 o 4 10 0 370.05 290.02 217.38 o 5 10 0 1058.63 1321.27 262.19 o 6 10 0 26.71 129.91 218.89 o 7 10 0 994.27 971.83 254.02 o 8 10 0 3.22 -109.17 198.04 o 9 10 0 86.97 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43831.54 702.70 o -1 2 1 42653.09 45359.98 727.23 o 0 2 1 219.27 206.04 23.92 o 1 2 1 23659.77 25615.38 503.20 o 2 2 1 6457.33 6581.55 122.53 o 3 2 1 4272.89 4302.31 100.42 o 4 2 1 500.18 367.60 43.14 o 5 2 1 1896.76 1916.15 55.58 o 6 2 1 2727.71 3061.85 109.07 o 7 2 1 408.30 520.44 45.26 o 8 2 1 1262.60 1256.49 64.96 o 9 2 1 1798.96 1832.46 78.90 o 10 2 1 2359.26 2135.55 104.11 o 11 2 1 5.08 -13.86 52.22 o 12 2 1 7.64 -16.48 51.97 o 13 2 1 281.85 288.72 89.96 o 14 2 1 1040.36 936.60 104.15 o 15 2 1 733.76 996.96 129.83 o 16 2 1 684.01 748.07 111.23 o 17 2 1 1141.56 1260.54 160.28 o 18 2 1 228.45 56.03 90.38 o 19 2 1 86.48 35.11 102.19 o 20 2 1 1120.84 924.84 161.40 o -19 3 1 392.85 506.01 176.44 o -18 3 1 2060.87 1958.74 150.98 o -17 3 1 127.93 -19.32 84.96 o -16 3 1 540.28 531.96 97.01 o -15 3 1 1743.89 1824.03 185.25 o -14 3 1 40.51 -7.03 63.09 o -13 3 1 1330.53 1576.55 127.39 o -12 3 1 2329.42 2385.07 125.09 o -11 3 1 383.12 496.51 60.03 o -10 3 1 2837.86 2925.72 122.64 o -9 3 1 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