#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223063.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_2223063_Fobs loop_ _publ_author_name 'Siczek, Mi\/losz' 'Krawczyk, Marta S.' 'Lis, Tadeusz' _publ_section_title ; trans-Dioxidotetrapyridinerhenium(V) triiodide ; _journal_coeditor_code HB5027 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1057 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.450 _cell_angle_beta 102.410 _cell_angle_gamma 104.100 _cell_length_a 7.9930 _cell_length_b 9.1000 _cell_length_c 9.3560 _exptl_crystal_F_000 418.00 _reflns_d_resolution_high 0.6615 _[local]_cod_data_source_file hb5027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' marta4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 230.94 _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, -z' 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 25769.55 25163.10 231.98 o 3 0 0 189.97 205.31 17.68 o 4 0 0 8033.98 8371.41 77.36 o 5 0 0 3439.46 3366.91 71.41 o 6 0 0 255.35 270.70 39.97 o 7 0 0 2487.35 2603.53 66.58 o 8 0 0 532.78 486.65 61.01 o 9 0 0 1473.11 1418.62 94.54 o 10 0 0 1159.46 1217.65 107.03 o 11 0 0 101.37 119.65 97.95 o -11 1 0 3166.82 3299.86 138.50 o -10 1 0 9.99 13.92 61.25 o -9 1 0 3304.00 3186.14 90.81 o -8 1 0 364.17 310.09 54.75 o -7 1 0 1951.74 1893.22 60.88 o -6 1 0 4556.24 4539.36 70.88 o -5 1 0 833.19 789.20 41.66 o -4 1 0 6408.28 6353.80 70.58 o -3 1 0 606.22 577.21 13.96 o -2 1 0 1747.89 1758.77 17.23 o 2 1 0 7453.83 7831.17 67.84 o 3 1 0 27825.40 27654.46 161.70 o 4 1 0 341.18 316.74 23.56 o 5 1 0 9407.29 9632.30 91.59 o 6 1 0 58.35 50.27 18.30 o 7 1 0 769.32 779.52 53.40 o 8 1 0 1574.25 1625.65 80.93 o 9 1 0 469.78 316.45 76.23 o 10 1 0 1389.63 1427.62 111.16 o 11 1 0 274.49 304.43 117.99 o -11 2 0 71.50 56.65 77.06 o -10 2 0 4353.33 4367.17 110.65 o -9 2 0 420.00 372.42 56.08 o -8 2 0 6115.21 6065.29 102.98 o -7 2 0 60.86 45.03 35.62 o -6 2 0 7465.87 7412.63 86.41 o -5 2 0 2714.13 2761.04 53.52 o -4 2 0 1993.34 1935.61 27.09 o -3 2 0 4833.26 4883.23 54.82 o -2 2 0 61.62 99.91 8.69 o -1 2 0 9283.37 9646.31 73.72 o 0 2 0 3163.64 3232.38 26.44 o 1 2 0 628.18 635.95 10.15 o 2 2 0 12205.32 12549.63 181.73 o 3 2 0 604.28 597.81 18.17 o 4 2 0 24335.52 24663.46 117.23 o 5 2 0 1477.73 1458.83 47.19 o 6 2 0 6904.22 7024.60 89.34 o 7 2 0 231.21 183.64 54.24 o 8 2 0 2944.18 2899.44 109.98 o 9 2 0 487.28 429.66 84.40 o 10 2 0 415.96 399.07 91.39 o -11 3 0 1115.90 1073.79 139.86 o -10 3 0 142.27 87.11 64.78 o -9 3 0 4189.45 4151.41 98.57 o -8 3 0 406.99 415.43 55.71 o -7 3 0 11255.90 11083.53 285.30 o -6 3 0 600.93 579.82 18.57 o -5 3 0 13129.11 13043.68 55.28 o -4 3 0 45.45 60.38 9.24 o -3 3 0 6685.98 6645.53 50.66 o -2 3 0 1799.33 1759.07 17.02 o -1 3 0 141.94 145.52 6.72 o 0 3 0 7326.60 7319.83 44.64 o 1 3 0 499.08 496.38 11.06 o 2 3 0 7010.33 7238.15 44.88 o 3 3 0 5982.75 6233.69 43.58 o 4 3 0 1096.66 1175.98 83.29 o 5 3 0 14720.39 14691.30 341.08 o 6 3 0 122.38 110.03 40.04 o 7 3 0 7948.82 7981.20 246.49 o 8 3 0 19.59 19.63 63.97 o 9 3 0 3993.56 3996.63 225.45 o 10 3 0 30.73 17.82 97.26 o -11 4 0 1489.63 1384.67 129.06 o -10 4 0 314.24 273.64 78.32 o -9 4 0 812.09 791.56 71.08 o -8 4 0 2194.76 2153.45 71.80 o -7 4 0 133.79 115.78 23.09 o -6 4 0 10050.06 9689.45 59.58 o -5 4 0 1209.92 1193.79 17.57 o -4 4 0 18876.47 18480.27 57.54 o -3 4 0 613.36 569.41 12.06 o -2 4 0 20041.37 19779.49 121.10 o -1 4 0 317.36 312.98 14.65 o 0 4 0 3524.09 3514.80 54.51 o 1 4 0 3363.97 3233.98 29.56 o 2 4 0 777.49 770.65 22.01 o 3 4 0 7215.83 7374.24 184.36 o 4 4 0 946.68 951.49 22.42 o 5 4 0 2436.53 2337.88 93.88 o 6 4 0 4949.42 4932.75 84.68 o 7 4 0 84.17 71.29 56.72 o 8 4 0 4372.11 4229.61 240.29 o 9 4 0 24.20 64.90 84.06 o -11 5 0 747.04 607.86 113.27 o -10 5 0 1211.81 1201.68 109.01 o -9 5 0 241.91 238.75 58.62 o -8 5 0 2723.36 2693.38 52.54 o -7 5 0 464.41 444.07 34.10 o -6 5 0 35.31 36.70 20.36 o -5 5 0 4845.50 4829.60 33.22 o -4 5 0 323.07 311.32 13.52 o -3 5 0 16886.08 16723.23 94.30 o -2 5 0 1861.13 1877.46 18.23 o -1 5 0 20965.44 20866.83 272.47 o 0 5 0 54.73 48.26 16.36 o 1 5 0 11268.27 11105.01 126.28 o 2 5 0 821.31 775.85 19.63 o 3 5 0 1540.63 1541.13 28.45 o 4 5 0 3684.17 3548.37 80.77 o 5 5 0 488.38 476.55 88.79 o 6 5 0 2711.01 2717.67 130.26 o 7 5 0 780.23 795.26 72.22 o 8 5 0 229.53 213.63 86.53 o -11 6 0 98.46 65.01 99.65 o -10 6 0 1848.97 1796.56 92.79 o -9 6 0 1077.65 1078.81 87.26 o -8 6 0 1056.99 974.98 44.64 o -7 6 0 3858.36 3887.20 57.98 o -6 6 0 193.83 187.30 27.21 o -5 6 0 2188.74 2223.73 40.39 o -4 6 0 3207.26 3241.01 30.41 o -3 6 0 331.30 322.01 14.66 o -2 6 0 9205.83 9041.53 48.11 o -1 6 0 506.08 482.17 21.74 o 0 6 0 18603.83 18507.64 112.68 o 1 6 0 358.80 314.11 22.79 o 2 6 0 10660.95 10837.72 57.75 o 3 6 0 142.97 104.43 24.08 o 4 6 0 2766.87 2687.35 89.96 o 5 6 0 1182.39 1153.47 108.58 o 7 6 0 1671.11 1795.45 130.00 o -11 7 0 2122.05 2084.28 126.25 o -10 7 0 16.17 41.37 67.41 o -9 7 0 3553.62 3549.92 92.05 o -8 7 0 210.27 229.15 40.33 o -7 7 0 1675.17 1702.04 53.67 o -6 7 0 1737.68 1769.48 41.85 o -5 7 0 386.26 353.88 28.31 o -4 7 0 4090.22 4088.86 47.71 o -3 7 0 353.98 350.00 22.09 o -2 7 0 653.28 622.29 41.79 o -1 7 0 3589.14 3576.93 52.36 o 0 7 0 335.95 347.83 28.68 o 1 7 0 9358.59 9527.90 210.37 o 2 7 0 658.66 624.37 29.55 o -11 8 0 23.84 15.99 95.40 o -10 8 0 2340.30 2374.68 168.30 o -9 8 0 78.49 45.48 43.89 o -8 8 0 4534.56 4593.25 76.74 o -7 8 0 8.88 10.63 31.90 o -6 8 0 4428.23 4568.33 96.76 o -5 8 0 554.03 537.30 36.87 o -4 8 0 1092.66 1017.80 38.25 o -3 8 0 1992.85 1974.02 80.51 o -2 8 0 29.75 47.54 26.35 o -1 8 0 1190.32 1252.78 40.70 o 0 8 0 923.58 930.81 46.11 o 1 8 0 724.24 747.35 37.74 o 2 8 0 1926.58 2060.93 78.50 o -10 9 0 346.46 269.28 112.75 o -9 9 0 1516.67 1474.66 60.65 o -8 9 0 51.72 40.77 41.97 o -7 9 0 4605.43 4630.19 83.88 o -6 9 0 6.32 42.34 34.30 o -5 9 0 7102.19 7279.82 134.71 o -4 9 0 16.61 37.83 31.40 o -3 9 0 2798.31 2711.44 60.99 o -2 9 0 1236.22 1183.61 91.15 o -1 9 0 697.85 633.28 40.59 o 0 9 0 2067.36 2062.18 70.67 o 1 9 0 384.67 369.09 38.88 o 2 9 0 1218.38 1304.59 74.57 o -10 10 0 389.91 381.56 95.54 o -9 10 0 625.77 595.10 66.37 o -8 10 0 767.02 830.45 71.91 o -7 10 0 151.67 159.01 49.66 o -6 10 0 3288.49 3454.22 142.21 o -5 10 0 17.02 39.30 35.62 o -4 10 0 5344.96 5391.11 128.13 o -3 10 0 115.82 110.48 34.69 o -2 10 0 4307.14 4326.37 85.98 o -1 10 0 183.84 193.19 63.45 o 0 10 0 1309.90 1368.99 56.79 o 1 10 0 830.23 830.94 49.01 o 2 10 0 357.23 290.80 75.29 o -9 11 0 121.51 87.74 72.41 o -8 11 0 583.07 613.08 69.37 o -7 11 0 350.53 297.31 63.75 o -6 11 0 601.13 561.11 61.09 o -5 11 0 1162.72 1154.69 103.45 o -4 11 0 14.91 25.66 45.26 o -3 11 0 3667.75 3735.06 73.66 o -2 11 0 10.23 41.34 36.02 o -1 11 0 4006.96 4102.13 74.20 o 0 11 0 60.07 69.21 43.75 o 1 11 0 1507.81 1323.12 96.22 o -8 12 0 356.62 360.83 75.57 o -7 12 0 601.73 516.96 67.04 o -6 12 0 157.89 124.24 58.24 o -5 12 0 756.16 757.12 65.71 o -4 12 0 422.48 383.42 61.41 o -3 12 0 289.61 276.58 48.56 o -2 12 0 1807.12 1858.36 73.32 o -1 12 0 50.41 83.53 56.79 o 0 12 0 2745.09 2906.82 121.27 o 1 12 0 20.25 58.45 81.27 o -6 13 0 428.48 365.93 75.14 o -5 13 0 327.11 290.90 62.85 o -4 13 0 1045.22 1030.18 74.57 o -3 13 0 386.08 419.14 71.23 o -2 13 0 634.45 546.40 60.36 o -1 13 0 577.30 559.32 69.84 o 0 13 0 185.04 144.48 101.51 o 1 -13 1 563.45 499.00 68.29 o 2 -13 1 213.93 228.20 65.28 o 3 -13 1 285.99 280.68 58.71 o 4 -13 1 1155.76 1017.79 69.66 o 5 -13 1 65.19 28.49 59.10 o 6 -13 1 1261.75 1241.36 85.00 o 0 -12 1 546.31 496.71 53.28 o 1 -12 1 647.46 613.15 58.64 o 2 -12 1 1281.75 1277.56 69.23 o 3 -12 1 278.06 311.74 60.65 o 4 -12 1 779.77 725.20 70.82 o 5 -12 1 622.15 590.85 68.83 o 6 -12 1 238.05 219.00 54.20 o 7 -12 1 981.42 876.75 62.82 o 8 -12 1 7.83 65.44 67.04 o -1 -11 1 24.76 14.65 40.88 o 0 -11 1 2616.14 2666.86 62.71 o 1 -11 1 219.34 211.85 57.06 o 2 -11 1 1470.27 1512.04 62.38 o 3 -11 1 955.98 979.31 69.43 o 4 -11 1 370.62 398.22 61.91 o 5 -11 1 1210.98 1232.21 68.65 o 6 -11 1 277.30 236.76 52.31 o 7 -11 1 602.27 612.87 68.76 o 8 -11 1 534.49 567.25 76.19 o 9 -11 1 65.78 74.96 62.89 o -2 -10 1 35.46 78.49 67.99 o -1 -10 1 4452.30 4590.55 70.50 o 0 -10 1 55.56 49.60 36.38 o 1 -10 1 6803.52 6877.26 88.12 o 2 -10 1 33.29 35.41 31.25 o 3 -10 1 2932.41 3068.70 103.83 o 4 -10 1 295.86 353.14 56.92 o 5 -10 1 1175.38 1211.49 61.44 o 6 -10 1 1046.33 1071.13 65.43 o 7 -10 1 84.57 62.36 52.64 o 8 -10 1 729.91 732.76 79.87 o 9 -10 1 292.91 225.73 61.38 o -2 -9 1 519.58 549.45 46.61 o -1 -9 1 373.17 357.91 36.87 o 0 -9 1 3539.09 3665.82 60.18 o 1 -9 1 106.72 70.56 30.41 o 2 -9 1 7741.58 7750.42 89.15 o 3 -9 1 163.38 141.60 32.24 o 4 -9 1 5746.80 5889.33 82.68 o 5 -9 1 34.73 45.61 44.29 o 6 -9 1 2741.45 2838.46 72.74 o 7 -9 1 408.77 367.96 47.75 o 8 -9 1 348.70 355.47 60.36 o 9 -9 1 963.95 1003.93 79.27 o 10 -9 1 227.68 202.91 66.31 o -2 -8 1 2142.68 2171.16 49.91 o -1 -8 1 400.80 391.06 34.48 o 0 -8 1 2591.20 2550.51 103.99 o 1 -8 1 1632.48 1595.78 39.27 o 2 -8 1 20.81 23.91 28.65 o 3 -8 1 6046.56 6145.33 75.71 o 4 -8 1 90.87 64.09 28.26 o 5 -8 1 8045.25 8210.38 74.48 o 6 -8 1 188.06 186.13 41.83 o 7 -8 1 3780.36 3793.52 115.76 o 8 -8 1 94.68 81.88 37.50 o 9 -8 1 1624.63 1542.10 78.16 o 10 -8 1 608.03 566.97 54.16 o -3 -7 1 236.32 244.98 39.29 o -2 -7 1 2471.68 2411.27 60.61 o -1 -7 1 2901.26 2947.02 46.72 o 0 -7 1 553.18 530.80 30.24 o 1 -7 1 4925.92 4866.82 59.41 o 2 -7 1 671.60 690.50 30.98 o 3 -7 1 2123.55 2209.52 46.73 o 4 -7 1 5609.04 5714.82 99.85 o 5 -7 1 155.01 157.24 25.46 o 6 -7 1 7011.75 7127.56 89.28 o 7 -7 1 111.54 148.10 33.54 o 8 -7 1 5465.42 5485.41 79.51 o 9 -7 1 11.33 23.56 42.83 o 10 -7 1 2401.32 2400.79 100.80 o 11 -7 1 67.06 77.62 108.23 o -6 -6 1 38.67 56.72 120.43 o -5 -6 1 6550.82 6485.68 126.59 o -4 -6 1 933.76 749.57 74.12 o -3 -6 1 9339.22 9638.59 71.05 o -2 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156.12 o 11 -5 1 34.43 46.85 88.18 o -9 -4 1 1035.44 1008.59 189.31 o -8 -4 1 1354.19 1294.62 68.66 o -7 -4 1 706.41 681.37 58.19 o -6 -4 1 4714.74 4629.48 102.19 o -5 -4 1 751.83 733.59 71.82 o -4 -4 1 980.31 1030.58 47.40 o -3 -4 1 5062.88 5274.74 50.43 o -2 -4 1 390.47 430.25 16.46 o -1 -4 1 16525.26 16443.38 95.18 o 0 -4 1 5363.67 5525.78 86.65 o 1 -4 1 24871.84 24620.47 250.24 o 2 -4 1 607.76 570.42 17.24 o 3 -4 1 18918.68 18719.97 182.78 o 4 -4 1 31.39 33.54 15.96 o 5 -4 1 3354.60 3356.83 45.48 o 6 -4 1 4213.15 4183.78 51.87 o 7 -4 1 763.61 706.68 35.15 o 8 -4 1 2821.40 2866.20 52.27 o 9 -4 1 566.71 546.47 78.23 o 10 -4 1 858.63 805.57 113.44 o 11 -4 1 1068.06 1009.33 108.64 o -10 -3 1 2507.21 2283.73 239.64 o -9 -3 1 89.96 62.68 54.78 o -8 -3 1 3903.82 3859.70 87.81 o -7 -3 1 761.00 765.83 61.13 o -6 -3 1 1738.46 1696.67 51.73 o -5 -3 1 5047.19 5216.87 86.38 o -4 -3 1 1107.24 1143.33 36.44 o -3 -3 1 8609.90 8865.55 109.43 o -2 -3 1 4421.08 4737.35 85.31 o -1 -3 1 3893.79 4087.75 37.47 o 0 -3 1 11021.72 10958.66 120.18 o 1 -3 1 375.56 408.86 14.31 o 2 -3 1 28056.55 26397.12 280.96 o 3 -3 1 3111.26 3181.96 56.80 o 4 -3 1 18010.19 18057.33 88.59 o 5 -3 1 810.36 804.86 17.30 o 6 -3 1 7944.60 7874.62 66.09 o 7 -3 1 795.85 766.91 31.34 o 8 -3 1 1006.80 1097.49 70.84 o 9 -3 1 1946.51 1914.46 85.09 o 10 -3 1 393.53 384.44 86.93 o 11 -3 1 1088.30 1028.66 122.46 o -10 -2 1 16.10 42.55 64.22 o -9 -2 1 4922.79 4585.58 93.76 o -8 -2 1 230.93 246.52 62.41 o -7 -2 1 10161.83 10140.35 217.56 o -6 -2 1 14.80 23.98 18.53 o -5 -2 1 6060.74 6154.54 93.55 o -4 -2 1 2704.30 2821.71 44.89 o -3 -2 1 2103.21 2221.37 48.83 o -2 -2 1 9079.38 9383.45 144.57 o -1 -2 1 279.96 268.15 8.24 o 0 -2 1 3370.50 3483.18 43.55 o 1 -2 1 2012.49 2116.24 24.40 o 2 -2 1 728.23 756.12 19.12 o 3 -2 1 9794.62 9653.42 123.62 o 4 -2 1 2993.20 3150.21 36.78 o 5 -2 1 16491.64 16293.30 199.90 o 6 -2 1 767.23 736.64 32.71 o 7 -2 1 9795.69 9565.80 112.56 o 8 -2 1 46.20 64.88 57.26 o 9 -2 1 2293.26 2227.13 79.38 o 10 -2 1 1011.83 989.17 106.03 o 11 -2 1 370.52 410.12 119.50 o -11 -1 1 833.40 640.25 106.01 o -10 -1 1 1454.47 1362.54 89.52 o -9 -1 1 242.32 206.66 63.50 o -8 -1 1 6083.08 6069.21 95.52 o -7 -1 1 326.44 270.99 43.15 o -6 -1 1 16645.51 16689.08 209.57 o -5 -1 1 529.85 493.80 19.92 o -4 -1 1 21236.36 21392.25 179.87 o -3 -1 1 71.32 83.26 17.37 o -2 -1 1 6295.90 6550.28 80.89 o 2 -1 1 126.67 179.67 24.02 o 3 -1 1 4262.07 4323.43 34.82 o 4 -1 1 2764.38 2577.88 30.41 o 5 -1 1 60.22 80.13 15.56 o 6 -1 1 8925.33 8719.42 98.32 o 7 -1 1 450.80 470.72 54.97 o 8 -1 1 8614.04 8548.54 144.89 o 9 -1 1 77.24 37.90 56.53 o 10 -1 1 4002.91 4097.49 108.94 o 11 -1 1 257.46 298.35 110.70 o -11 0 1 569.82 569.96 110.65 o -10 0 1 2051.17 1882.93 104.32 o -9 0 1 562.66 548.25 76.78 o -8 0 1 994.10 840.52 56.29 o -7 0 1 4099.19 3845.22 71.97 o -6 0 1 25.44 24.26 26.23 o -5 0 1 16160.54 15721.36 126.02 o -4 0 1 3685.29 3857.38 78.37 o -3 0 1 30583.78 29615.35 221.29 o -2 0 1 2933.00 3109.20 29.50 o 2 0 1 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