#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011286.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_2011286_Fobs loop_ _publ_author_name 'Schmalle, Helmut W.' 'Gyr, Ernst' 'Dubler, Erich' _publ_section_title ; A mixed-valence iron complex of the antitumour drug 6-mercaptopurine: tris(6-mercaptopurine)iron(II) tetrachloroferrate(III) chloride ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 957 _journal_page_last 959 _journal_volume 56 _journal_year 2000 _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.3499 _cell_length_b 10.3499 _cell_length_c 14.6652 _exptl_crystal_F_000 742.00 _reflns_d_resolution_high 0.7033 _[local]_cod_data_source_file sk1395Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST99 Stoe IPDS measurement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, 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 0 0 -20 2064.98 1903.44 31.43 o 0 1 -20 293.29 241.75 26.65 o -1 2 -20 167.75 137.00 24.42 o 0 2 -20 30.93 10.83 23.75 o -2 3 -20 10.13 6.75 29.40 o -1 3 -20 8.36 16.25 28.99 o 0 3 -20 131.83 150.80 32.64 o -2 4 -20 324.88 294.85 26.59 o -1 4 -20 49.47 17.20 25.67 o 0 1 -19 217.78 185.39 23.73 o -1 2 -19 10.34 1.60 23.81 o 0 2 -19 513.00 504.54 27.14 o -2 3 -19 26.52 8.85 28.18 o -1 3 -19 27.24 13.37 23.56 o 0 3 -19 768.60 704.13 29.76 o -3 4 -19 467.19 421.34 25.09 o -2 4 -19 6.24 3.42 22.43 o -1 4 -19 514.65 493.10 29.09 o 0 4 -19 11.16 10.23 26.36 o -4 5 -19 13.34 11.80 30.90 o -3 5 -19 180.06 151.07 24.42 o -2 5 -19 165.48 166.32 25.67 o -1 5 -19 18.91 14.15 25.48 o 0 5 -19 48.91 48.89 27.05 o -3 6 -19 10.69 2.32 24.88 o 0 0 -18 765.76 798.50 28.98 o 0 1 -18 665.92 729.77 25.93 o -1 2 -18 80.41 60.03 19.64 o 0 2 -18 310.74 287.20 22.92 o -2 3 -18 393.84 364.89 27.51 o -1 3 -18 388.69 362.31 22.33 o 0 3 -18 391.71 344.91 22.30 o -3 4 -18 278.51 259.07 25.05 o -2 4 -18 90.52 62.61 21.62 o -1 4 -18 295.30 278.83 22.07 o 0 4 -18 236.85 246.27 24.74 o -4 5 -18 129.76 118.60 25.14 o -3 5 -18 788.57 786.96 26.81 o -2 5 -18 797.47 758.50 29.11 o -1 5 -18 128.16 95.31 26.93 o 0 5 -18 361.94 328.89 28.01 o -5 6 -18 207.42 171.98 25.83 o -4 6 -18 659.23 678.89 28.66 o -3 6 -18 364.88 379.32 27.13 o -2 6 -18 465.17 426.27 26.51 o -1 6 -18 115.90 95.28 27.05 o 0 6 -18 149.89 123.19 30.35 o -5 7 -18 64.20 68.09 28.56 o -4 7 -18 396.98 385.93 30.84 o -3 7 -18 318.78 332.34 31.90 o -2 7 -18 48.78 37.72 30.53 o 0 1 -17 117.14 105.36 22.91 o -1 2 -17 0.83 -1.10 19.89 o 0 2 -17 752.08 749.58 24.80 o -2 3 -17 103.87 101.90 21.62 o -1 3 -17 154.40 155.71 23.19 o 0 3 -17 475.34 493.70 23.81 o -3 4 -17 86.29 62.98 24.45 o -2 4 -17 26.58 15.69 19.20 o -1 4 -17 167.81 157.09 22.00 o 0 4 -17 192.76 166.33 25.11 o -4 5 -17 101.38 88.12 21.81 o -3 5 -17 169.84 130.10 20.90 o -2 5 -17 232.32 194.29 25.30 o -1 5 -17 112.55 89.98 20.96 o 0 5 -17 263.69 243.78 25.34 o -5 6 -17 180.08 144.45 25.68 o -4 6 -17 39.78 26.01 25.10 o -3 6 -17 11.78 0.47 23.28 o -2 6 -17 88.71 80.56 26.89 o -1 6 -17 350.33 332.37 24.40 o 0 6 -17 136.14 126.26 25.58 o -6 7 -17 170.61 141.81 27.53 o -5 7 -17 119.08 112.23 27.02 o -4 7 -17 43.82 37.90 24.95 o -3 7 -17 76.45 70.83 25.10 o -2 7 -17 48.87 48.10 26.51 o -1 7 -17 127.21 85.90 24.29 o 0 7 -17 60.12 53.91 30.06 o -6 8 -17 188.95 161.08 29.66 o -5 8 -17 402.68 347.94 30.40 o -4 8 -17 69.03 62.19 28.78 o -3 8 -17 480.81 435.63 29.65 o -2 8 -17 130.14 84.14 31.10 o 0 0 -16 280.63 282.46 22.67 o 0 1 -16 325.45 352.93 19.66 o -1 2 -16 1140.18 1134.57 23.29 o 0 2 -16 868.83 837.83 22.45 o -2 3 -16 442.85 383.72 20.23 o -1 3 -16 522.53 493.95 22.68 o 0 3 -16 1542.45 1522.04 26.68 o -3 4 -16 154.28 132.89 22.00 o -2 4 -16 766.13 769.56 26.00 o -1 4 -16 203.72 202.60 24.77 o 0 4 -16 377.27 354.59 23.30 o -4 5 -16 634.93 609.12 25.64 o -3 5 -16 414.17 442.21 24.78 o -2 5 -16 419.31 433.55 22.64 o -1 5 -16 614.91 600.30 23.63 o 0 5 -16 466.60 460.38 22.74 o -5 6 -16 245.07 230.21 20.66 o -4 6 -16 107.24 114.86 21.72 o -3 6 -16 173.75 197.02 23.76 o -2 6 -16 175.62 176.02 23.54 o -1 6 -16 243.63 212.63 25.37 o 0 6 -16 1201.21 1186.06 30.39 o -6 7 -16 59.17 30.22 25.07 o -5 7 -16 899.71 884.28 30.72 o -4 7 -16 127.44 104.35 23.29 o -3 7 -16 105.03 98.42 20.71 o -2 7 -16 973.79 937.04 28.93 o -1 7 -16 75.86 60.12 26.67 o 0 7 -16 19.66 19.99 26.04 o -7 8 -16 212.66 194.65 24.80 o -6 8 -16 206.01 201.96 29.38 o -5 8 -16 226.63 195.00 23.95 o -4 8 -16 674.38 708.69 33.37 o -3 8 -16 218.12 175.79 24.74 o -2 8 -16 127.06 92.80 25.36 o -1 8 -16 154.91 124.10 29.03 o 0 8 -16 56.84 53.81 25.86 o -6 9 -16 884.33 825.48 33.13 o -5 9 -16 98.58 72.59 30.38 o -4 9 -16 165.88 142.68 30.48 o -3 9 -16 827.39 757.93 32.72 o 0 1 -15 349.65 325.96 19.97 o -1 2 -15 308.43 302.68 18.78 o 0 2 -15 6.85 13.46 17.85 o -2 3 -15 437.62 427.21 21.36 o -1 3 -15 515.97 519.33 21.96 o 0 3 -15 620.82 609.00 22.57 o -3 4 -15 258.43 241.47 20.44 o -2 4 -15 56.98 46.28 17.29 o -1 4 -15 102.88 87.97 18.36 o 0 4 -15 178.23 162.47 21.00 o -4 5 -15 26.01 21.24 16.85 o -3 5 -15 142.95 125.11 22.47 o -2 5 -15 215.94 219.84 20.41 o -1 5 -15 40.16 38.44 19.02 o 0 5 -15 276.99 274.91 22.89 o -5 6 -15 69.80 69.66 22.94 o -4 6 -15 341.64 308.05 23.14 o -3 6 -15 9.26 6.93 19.14 o -2 6 -15 389.15 378.62 23.40 o -1 6 -15 26.30 33.86 20.27 o 0 6 -15 394.29 407.39 24.72 o -6 7 -15 176.50 151.07 21.25 o -5 7 -15 98.16 93.36 23.10 o -4 7 -15 156.05 130.54 20.09 o -3 7 -15 147.79 118.11 23.51 o -2 7 -15 84.35 72.55 24.54 o -1 7 -15 284.43 288.62 23.08 o 0 7 -15 6.79 9.69 23.88 o -7 8 -15 59.20 40.29 23.75 o -6 8 -15 316.71 336.33 25.65 o -5 8 -15 113.78 119.26 25.04 o -4 8 -15 166.75 138.61 25.08 o -3 8 -15 108.61 117.65 23.60 o -2 8 -15 176.27 162.12 27.02 o -1 8 -15 59.98 43.84 30.56 o 0 8 -15 26.45 24.22 26.11 o -8 9 -15 124.14 118.85 28.50 o -7 9 -15 74.11 69.26 26.55 o -6 9 -15 162.58 145.10 29.19 o -5 9 -15 98.37 74.34 28.56 o -4 9 -15 149.78 134.24 25.77 o -3 9 -15 128.44 112.95 25.48 o -2 9 -15 72.84 55.35 26.64 o -1 9 -15 67.25 43.65 28.59 o -6 10 -15 2.08 6.15 32.10 o -5 10 -15 65.17 52.18 32.67 o -4 10 -15 2.25 1.73 31.97 o 0 0 -14 3653.94 3737.13 36.67 o 0 1 -14 586.86 554.67 22.54 o -1 2 -14 469.07 468.95 21.08 o 0 2 -14 2327.75 2409.37 30.83 o -2 3 -14 2089.22 2167.99 28.88 o -1 3 -14 1538.42 1557.30 27.10 o 0 3 -14 417.39 452.59 20.98 o -3 4 -14 855.24 830.40 24.94 o -2 4 -14 587.60 588.24 21.59 o -1 4 -14 918.46 910.79 21.92 o 0 4 -14 1811.65 1805.09 28.35 o -4 5 -14 812.00 804.17 21.85 o -3 5 -14 256.94 228.16 19.25 o -2 5 -14 329.12 307.97 19.00 o -1 5 -14 611.23 649.59 22.63 o 0 5 -14 1687.75 1715.12 28.87 o -5 6 -14 758.60 721.34 23.29 o -4 6 -14 429.62 392.91 19.60 o -3 6 -14 529.78 532.73 22.12 o -2 6 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8 -13 60.60 62.60 23.00 o -3 8 -13 970.34 1029.43 30.79 o -2 8 -13 70.96 65.77 21.46 o -1 8 -13 37.15 34.67 23.88 o 0 8 -13 9.33 -4.77 23.81 o -8 9 -13 7.73 -3.51 28.02 o -7 9 -13 182.38 155.87 24.58 o -6 9 -13 174.38 159.23 22.07 o -5 9 -13 51.10 40.67 24.32 o -4 9 -13 100.51 92.58 24.67 o -3 9 -13 231.35 217.61 25.30 o -2 9 -13 216.44 199.30 23.61 o -1 9 -13 24.79 21.46 22.06 o 0 9 -13 36.95 39.63 26.51 o -9 10 -13 82.29 75.38 29.59 o -8 10 -13 168.14 147.58 28.75 o -7 10 -13 11.01 26.89 26.04 o -6 10 -13 66.17 57.96 26.30 o -5 10 -13 56.66 47.19 24.95 o -4 10 -13 54.08 43.68 26.17 o -3 10 -13 22.71 20.61 23.34 o -2 10 -13 105.59 74.53 25.76 o -1 10 -13 108.95 99.48 26.96 o -8 11 -13 65.20 64.11 35.90 o -7 11 -13 93.73 81.18 30.38 o -6 11 -13 120.36 78.40 29.63 o -5 11 -13 82.74 78.29 26.99 o -4 11 -13 105.66 107.04 32.14 o -3 11 -13 96.01 95.78 29.88 o 0 0 -12 6032.27 6027.82 42.91 o 0 1 -12 717.55 697.50 21.10 o -1 2 -12 3026.43 3019.64 31.66 o 0 2 -12 1061.02 1054.71 22.01 o -2 3 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755.23 750.47 26.59 o -8 9 -12 194.21 156.73 22.00 o -7 9 -12 206.22 223.00 24.86 o -6 9 -12 627.79 639.50 27.28 o -5 9 -12 171.96 167.17 22.22 o -4 9 -12 307.89 328.34 24.11 o -3 9 -12 616.75 636.59 27.40 o -2 9 -12 101.13 95.15 24.26 o -1 9 -12 183.09 169.87 23.20 o 0 9 -12 1382.92 1387.96 34.78 o -9 10 -12 124.99 123.93 27.18 o -8 10 -12 229.07 208.78 29.51 o -7 10 -12 175.79 184.43 23.29 o -6 10 -12 77.20 61.69 20.65 o -5 10 -12 1240.25 1198.82 29.42 o -4 10 -12 170.48 153.52 22.19 o -3 10 -12 96.47 86.68 24.42 o -2 10 -12 338.55 337.64 31.74 o -1 10 -12 51.55 52.53 28.71 o 0 10 -12 108.68 103.40 31.70 o -9 11 -12 201.22 186.89 33.81 o -8 11 -12 148.26 135.84 27.24 o -7 11 -12 748.63 696.83 30.58 o -6 11 -12 252.00 238.55 29.63 o -5 11 -12 132.46 117.57 26.71 o -4 11 -12 410.17 350.97 27.51 o -3 11 -12 210.14 209.49 27.53 o -2 11 -12 247.92 225.68 32.15 o -6 12 -12 613.12 436.82 28.81 o 0 1 -11 116.81 113.78 15.29 o -1 2 -11 66.35 69.07 17.17 o 0 2 -11 589.25 593.10 20.28 o -2 3 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24.64 o -8 9 -11 101.10 107.61 26.11 o -7 9 -11 116.88 119.54 24.17 o -6 9 -11 311.43 301.59 24.05 o -5 9 -11 556.50 539.60 21.96 o -4 9 -11 1212.31 1236.21 27.32 o -3 9 -11 237.91 238.00 23.45 o -2 9 -11 211.82 206.18 22.16 o -1 9 -11 65.33 74.68 20.40 o 0 9 -11 16.90 13.33 23.75 o -9 10 -11 123.58 131.56 27.37 o -8 10 -11 29.75 35.52 24.22 o -7 10 -11 51.67 47.85 24.35 o -6 10 -11 41.36 41.67 24.60 o -5 10 -11 25.95 17.85 23.91 o -4 10 -11 21.30 19.92 23.81 o -3 10 -11 66.35 50.52 22.50 o -2 10 -11 47.89 43.90 24.63 o -1 10 -11 130.95 141.83 29.09 o 0 10 -11 187.10 174.39 25.30 o -10 11 -11 185.49 167.01 32.30 o -9 11 -11 29.92 16.32 24.88 o -8 11 -11 683.16 714.27 34.57 o -7 11 -11 66.17 55.01 25.17 o -6 11 -11 64.59 69.73 28.59 o -5 11 -11 119.43 137.84 28.75 o -4 11 -11 98.18 97.66 26.74 o -3 11 -11 709.81 740.58 32.05 o -2 11 -11 40.72 39.63 29.31 o -1 11 -11 217.75 216.56 29.26 o -8 12 -11 148.09 140.92 37.76 o -7 12 -11 93.40 78.86 28.78 o -6 12 -11 26.33 30.75 27.39 o -5 12 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982.31 24.21 o -7 8 2 225.73 204.18 17.80 o -6 8 2 724.25 696.47 24.25 o -5 8 2 1622.76 1577.57 30.29 o -4 8 2 598.61 602.87 23.11 o -3 8 2 1264.02 1190.33 28.21 o -2 8 2 510.93 514.39 23.45 o -1 8 2 182.80 184.63 18.11 o 0 8 2 1611.71 1605.75 25.42 o -8 9 2 1670.80 1792.47 29.70 o -7 9 2 1424.97 1528.09 26.94 o -6 9 2 230.89 212.09 18.59 o -5 9 2 366.39 361.61 19.79 o -4 9 2 706.57 731.44 24.69 o -3 9 2 160.84 164.61 18.77 o -2 9 2 1932.83 1916.95 28.47 o -1 9 2 1898.85 1927.68 30.61 o 0 9 2 488.37 481.46 22.78 o -9 10 2 1006.79 1048.21 27.06 o -8 10 2 164.58 176.16 18.65 o -7 10 2 1121.25 1129.65 24.96 o -6 10 2 1288.01 1322.02 31.21 o -5 10 2 22.44 23.81 19.92 o -4 10 2 883.68 931.70 29.13 o -3 10 2 795.62 824.09 23.87 o -2 10 2 277.13 276.60 22.76 o -1 10 2 699.99 706.24 25.18 o 0 10 2 842.20 864.68 24.56 o -10 11 2 67.07 55.04 21.06 o -9 11 2 1062.96 1001.78 25.58 o -8 11 2 414.19 419.22 20.42 o -7 11 2 183.10 193.39 22.51 o -6 11 2 1735.90 1762.88 34.42 o -5 11 2 1300.08 1377.62 29.75 o -4 11 2 250.97 250.54 19.34 o -3 11 2 422.70 426.29 22.33 o -2 11 2 1112.11 1052.28 25.83 o -1 11 2 37.19 30.53 20.83 o 0 11 2 234.21 199.88 20.69 o -11 12 2 159.27 153.29 24.83 o -10 12 2 402.55 383.30 27.54 o -9 12 2 115.76 94.59 26.14 o -8 12 2 558.57 589.92 28.56 o -7 12 2 477.05 464.97 32.26 o -6 12 2 498.89 506.15 30.19 o -5 12 2 690.47 726.87 31.74 o -4 12 2 604.71 620.78 25.07 o -3 12 2 164.39 170.56 26.15 o -2 12 2 312.17 290.37 22.61 o -1 12 2 242.19 269.13 27.34 o 0 12 2 107.62 118.56 27.55 o -12 13 2 351.30 320.90 32.69 o -11 13 2 96.91 85.89 25.14 o -10 13 2 91.04 108.58 30.13 o -9 13 2 312.31 296.65 25.59 o -8 13 2 22.19 22.37 22.84 o -7 13 2 293.10 265.27 28.76 o -6 13 2 355.18 346.33 28.54 o -5 13 2 48.35 34.74 21.02 o -4 13 2 301.57 302.04 27.57 o -3 13 2 196.58 188.99 27.94 o -2 13 2 84.72 76.10 27.21 o -1 13 2 291.08 286.32 32.43 o -10 14 2 84.84 87.80 26.20 o -9 14 2 330.97 304.50 28.95 o -8 14 2 446.88 446.51 34.23 o -7 14 2 47.03 33.42 29.87 o -6 14 2 352.54 305.36 33.66 o -5 14 2 309.17 272.68 28.82 o -4 14 2 110.34 90.07 34.99 o 0 1 3 5953.16 5674.22 71.74 o -1 2 3 786.28 763.49 36.23 o 0 2 3 14795.87 15661.46 102.05 o -2 3 3 2891.87 2954.01 45.84 o -1 3 3 1696.80 1792.30 36.96 o 0 3 3 7902.62 8362.75 70.51 o -3 4 3 1707.44 1756.93 34.46 o -2 4 3 106.56 108.88 19.47 o -1 4 3 1106.41 1210.86 31.71 o 0 4 3 3155.61 3238.42 41.12 o -4 5 3 282.57 305.80 20.83 o -3 5 3 1243.61 1306.81 28.93 o -2 5 3 1335.13 1280.47 28.46 o -1 5 3 696.10 683.73 23.49 o 0 5 3 681.44 632.69 23.67 o -5 6 3 2999.24 2964.24 37.21 o -4 6 3 844.65 870.35 25.16 o -3 6 3 181.63 191.64 19.85 o -2 6 3 1394.95 1379.82 29.61 o -1 6 3 1422.71 1540.03 32.35 o 0 6 3 702.72 683.02 21.96 o -6 7 3 1018.67 1026.15 24.41 o -5 7 3 752.85 732.64 22.81 o -4 7 3 673.09 645.26 23.03 o -3 7 3 466.95 501.50 22.25 o -2 7 3 349.38 364.53 21.68 o -1 7 3 846.23 858.73 24.05 o 0 7 3 310.03 315.78 19.69 o -7 8 3 233.18 234.77 19.12 o -6 8 3 569.20 578.82 22.35 o -5 8 3 1468.06 1483.48 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