#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219320.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_2219320_Fobs loop_ _publ_author_name 'Gurzhiy, V. V.' 'Miroslavov, A. E.' 'Sidorenko, G. V.' 'Lumpov, A. A.' 'Krivovichev, S. V.' 'Suglobov, D. N.' _publ_section_title ; Hexacarbonyltechnetium(I) perchlorate ; _journal_coeditor_code FJ2134 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1145 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.560 _cell_angle_gamma 90.000 _cell_length_a 13.2270 _cell_length_b 6.8002 _cell_length_c 13.6160 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7279 _[local]_cod_data_source_file fj2134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'TcC6O10Cl in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 139.58 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 10354.87 11337.77 68.61 o 6 0 0 6250.66 6386.67 30.83 o 8 0 0 17326.49 17438.79 40.32 o 10 0 0 519.99 556.78 34.76 o 12 0 0 6821.74 6599.26 55.62 o 14 0 0 804.89 763.84 18.19 o 16 0 0 818.52 751.37 20.57 o 1 1 0 1451.68 1605.59 49.59 o 3 1 0 588.93 670.80 23.71 o 5 1 0 3250.73 3312.21 32.25 o 7 1 0 106.62 106.43 14.15 o 9 1 0 56.07 71.77 21.25 o 11 1 0 7.81 11.31 13.19 o 13 1 0 39.15 97.67 28.80 o 15 1 0 21.12 36.09 13.44 o 2 2 0 3774.78 3935.94 79.59 o 4 2 0 3398.79 3281.86 89.84 o 6 2 0 9948.55 10019.99 87.94 o 8 2 0 5262.16 5171.25 37.85 o 10 2 0 1912.47 1884.09 15.96 o 12 2 0 2760.92 2709.06 33.78 o 14 2 0 836.55 819.18 26.92 o 16 2 0 288.48 282.17 17.07 o 1 3 0 28.86 45.79 14.30 o 3 3 0 14.82 23.62 16.20 o 5 3 0 740.72 737.54 15.41 o 7 3 0 644.23 593.97 15.00 o 9 3 0 89.62 95.96 13.74 o 11 3 0 39.65 74.97 20.45 o 13 3 0 12.22 16.08 14.25 o 15 3 0 0.77 -0.86 57.91 o 0 4 0 1878.30 1703.64 34.26 o 2 4 0 8764.11 8276.92 51.98 o 4 4 0 1804.06 1836.21 40.94 o 6 4 0 5887.73 5815.39 83.29 o 8 4 0 855.13 881.67 13.78 o 10 4 0 1048.96 1152.35 20.26 o 12 4 0 227.21 240.39 16.15 o 14 4 0 540.42 542.61 13.79 o 1 5 0 311.47 296.82 14.94 o 3 5 0 230.84 227.28 16.61 o 5 5 0 1100.72 1122.88 28.07 o 7 5 0 260.01 243.48 15.39 o 9 5 0 43.20 49.81 18.08 o 11 5 0 65.72 68.48 13.65 o 13 5 0 1.96 -8.31 13.74 o 0 6 0 158.65 185.98 16.07 o 2 6 0 3173.22 3136.40 41.02 o 4 6 0 944.98 930.57 13.44 o 6 6 0 2821.84 2863.28 52.82 o 8 6 0 862.52 880.07 14.24 o 10 6 0 1201.71 1152.85 22.28 o 12 6 0 159.02 172.10 18.52 o 1 7 0 56.69 47.31 12.11 o 3 7 0 26.28 67.31 14.87 o 5 7 0 78.27 74.63 12.56 o 7 7 0 0.36 41.28 13.91 o 9 7 0 1.10 60.31 18.81 o 11 7 0 0.04 60.14 22.99 o 0 8 0 598.31 594.06 21.21 o 2 8 0 758.24 783.40 17.61 o 4 8 0 450.16 447.19 14.16 o 6 8 0 358.24 378.30 26.95 o 8 8 0 239.90 240.33 16.79 o 1 9 0 15.50 35.96 13.63 o 3 9 0 13.56 25.34 13.01 o -17 1 1 432.41 435.59 19.05 o -15 1 1 779.60 761.81 17.96 o -13 1 1 1560.05 1563.75 32.70 o -11 1 1 3569.89 3643.68 41.07 o -9 1 1 4415.19 4565.59 36.72 o -7 1 1 12874.61 12962.16 137.32 o -1 1 1 6885.55 7363.83 272.98 o 3 1 1 7927.65 8413.73 65.13 o 5 1 1 19482.08 20153.43 128.47 o 7 1 1 9403.87 9715.44 24.47 o 9 1 1 7184.92 7333.42 106.23 o 11 1 1 1323.29 1329.61 16.92 o 13 1 1 1630.39 1587.03 22.53 o 15 1 1 434.00 446.95 27.57 o -16 2 1 1.47 48.29 24.47 o -14 2 1 286.03 269.49 24.86 o -12 2 1 28.62 77.81 21.69 o -10 2 1 436.46 450.30 13.92 o -8 2 1 105.99 144.55 14.89 o -6 2 1 3127.55 3200.18 40.31 o -4 2 1 40.44 27.44 15.44 o 0 2 1 92.37 62.81 23.24 o 2 2 1 6292.39 6307.77 155.68 o 4 2 1 1893.22 1795.46 25.80 o 6 2 1 3324.29 3369.34 29.29 o 8 2 1 192.34 211.63 14.59 o 10 2 1 1117.18 1033.67 20.10 o 12 2 1 1.47 25.03 13.50 o 14 2 1 27.44 26.38 21.30 o -15 3 1 516.80 495.69 16.00 o -13 3 1 580.40 579.49 15.15 o -11 3 1 2768.24 2673.02 16.71 o -9 3 1 1620.61 1667.66 16.48 o -7 3 1 4355.33 4342.48 50.57 o -5 3 1 4952.70 4747.66 84.83 o -3 3 1 11299.74 11223.13 270.66 o -1 3 1 3295.12 2945.69 47.69 o 1 3 1 16782.98 16387.87 148.14 o 3 3 1 7633.15 7277.56 143.70 o 5 3 1 3689.82 3419.40 36.75 o 7 3 1 2702.93 2737.49 17.92 o 9 3 1 3071.98 3093.96 26.17 o 11 3 1 883.75 843.75 14.53 o 13 3 1 707.28 728.07 16.83 o 15 3 1 373.48 351.04 17.35 o -14 4 1 48.48 73.74 15.48 o -12 4 1 39.67 -4.03 19.93 o -10 4 1 2.17 22.01 22.63 o -8 4 1 342.11 389.10 18.91 o -6 4 1 43.34 45.17 12.96 o -4 4 1 913.58 915.34 16.24 o -2 4 1 1069.24 1045.09 16.74 o 0 4 1 1295.47 1283.52 26.93 o 2 4 1 12.94 7.74 13.28 o 4 4 1 1641.49 1649.14 23.55 o 6 4 1 290.29 296.50 15.96 o 8 4 1 468.91 480.11 14.07 o 10 4 1 176.29 182.74 16.64 o 12 4 1 36.58 62.96 14.30 o 14 4 1 0.49 25.02 17.29 o -13 5 1 457.25 472.18 37.43 o -11 5 1 958.32 935.29 18.94 o -9 5 1 1817.12 1830.52 28.88 o -7 5 1 506.73 479.84 17.99 o -5 5 1 2977.85 3034.00 65.99 o -3 5 1 1890.86 1838.97 27.37 o -1 5 1 4530.22 4393.09 41.21 o 1 5 1 2967.65 2971.44 35.90 o 3 5 1 7159.85 7021.79 57.50 o 5 5 1 450.69 487.59 12.72 o 7 5 1 1909.43 1974.04 18.65 o 9 5 1 1104.39 1135.85 17.85 o 11 5 1 972.84 939.35 17.00 o 13 5 1 278.50 294.15 28.80 o -12 6 1 2.98 26.78 17.96 o -10 6 1 3.28 4.92 16.65 o -8 6 1 23.94 71.55 20.34 o -6 6 1 12.30 23.75 13.16 o -4 6 1 23.22 27.61 13.32 o -2 6 1 101.88 86.00 16.23 o 0 6 1 45.40 77.99 11.23 o 2 6 1 46.00 52.20 19.44 o 4 6 1 0.09 16.44 13.00 o 6 6 1 36.55 51.84 12.55 o 8 6 1 18.57 29.44 12.74 o 10 6 1 45.74 65.77 17.10 o 12 6 1 0.02 24.22 13.85 o -11 7 1 212.18 188.31 12.87 o -9 7 1 643.46 642.49 27.94 o -7 7 1 173.07 186.90 12.16 o -5 7 1 1356.19 1393.53 43.20 o -3 7 1 767.67 779.39 22.65 o -1 7 1 1808.61 1757.31 18.00 o 1 7 1 852.47 834.98 13.51 o 3 7 1 2210.72 2240.15 27.01 o 5 7 1 298.01 299.68 14.01 o 7 7 1 678.05 653.40 19.27 o 9 7 1 254.32 286.79 14.58 o -8 8 1 8.40 46.25 13.58 o -6 8 1 0.06 3.10 12.68 o -4 8 1 1.56 37.71 14.54 o -2 8 1 133.65 185.26 14.88 o 0 8 1 23.41 39.95 13.41 o 2 8 1 2.04 13.17 13.55 o 4 8 1 17.97 53.35 17.11 o 6 8 1 4.54 20.95 14.97 o 8 8 1 8.14 69.21 21.05 o -3 9 1 209.69 203.32 14.59 o -1 9 1 258.29 231.03 14.62 o 1 9 1 156.35 183.42 21.07 o 3 9 1 260.41 259.46 30.17 o -16 0 2 400.90 415.18 35.38 o -14 0 2 2171.60 2182.72 52.56 o -12 0 2 814.32 851.49 29.39 o -10 0 2 4403.87 4526.77 131.85 o -8 0 2 3381.81 3434.73 56.68 o -6 0 2 1533.19 1531.72 25.20 o -4 0 2 993.87 996.27 30.33 o 0 0 2 6833.38 7141.21 155.46 o 4 0 2 6529.05 6671.54 37.85 o 6 0 2 10363.80 9820.40 172.81 o 8 0 2 40.01 39.11 35.71 o 10 0 2 3778.56 3870.40 56.73 o 12 0 2 706.20 677.02 21.48 o 14 0 2 698.94 660.57 24.50 o -17 1 2 13.10 19.30 17.91 o -15 1 2 27.67 -12.56 16.61 o -13 1 2 100.92 140.64 14.80 o -11 1 2 27.34 95.89 22.37 o -9 1 2 1441.92 1410.74 19.50 o -7 1 2 11.59 35.39 14.08 o -5 1 2 915.99 961.40 16.92 o -3 1 2 1409.39 1446.97 22.82 o -1 1 2 2166.81 2153.27 96.38 o 1 1 2 1641.51 1681.51 30.35 o 3 1 2 18447.20 19351.63 54.46 o 5 1 2 98.68 123.05 16.07 o 7 1 2 2830.11 2915.21 18.76 o 9 1 2 36.60 36.22 14.30 o 11 1 2 225.83 259.15 13.34 o 13 1 2 84.78 83.85 13.09 o 15 1 2 19.01 16.49 20.90 o -16 2 2 450.28 452.26 14.32 o -14 2 2 1399.05 1416.64 14.15 o -12 2 2 1965.76 2000.06 19.38 o -10 2 2 5817.04 5996.89 51.46 o -8 2 2 11842.08 12338.81 110.71 o -6 2 2 8737.58 8875.72 111.51 o -4 2 2 13295.25 13313.42 266.42 o 0 2 2 11396.94 11045.01 86.31 o 2 2 2 11855.81 11956.93 188.32 o 4 2 2 13380.53 13030.30 174.67 o 6 2 2 7997.75 7788.99 23.60 o 8 2 2 2117.71 2206.64 51.60 o 10 2 2 4325.36 4284.20 18.54 o 12 2 2 1380.23 1352.77 17.46 o 14 2 2 732.86 694.47 18.08 o -15 3 2 1.26 1.88 41.17 o -13 3 2 1.28 7.86 20.63 o -11 3 2 18.27 70.86 24.80 o -9 3 2 1168.34 1164.22 22.76 o -7 3 2 213.24 206.19 13.62 o -5 3 2 894.73 925.62 15.48 o -3 3 2 265.36 315.65 14.64 o -1 3 2 132.88 131.21 16.19 o 1 3 2 1186.18 1002.38 19.21 o 3 3 2 3928.81 3903.84 61.30 o 5 3 2 465.08 440.61 19.03 o 7 3 2 116.02 121.18 13.23 o 9 3 2 312.04 372.62 14.17 o 11 3 2 77.15 125.16 29.00 o 13 3 2 67.34 131.45 13.60 o 15 3 2 81.26 68.72 20.38 o -14 4 2 562.44 523.73 13.42 o -12 4 2 775.21 773.75 13.64 o -10 4 2 1509.49 1487.24 19.08 o -8 4 2 2085.01 2102.49 19.65 o -6 4 2 3361.16 3269.80 80.34 o -4 4 2 8262.57 8318.94 254.94 o -2 4 2 10676.73 10128.72 93.40 o 0 4 2 5182.01 4879.44 39.67 o 2 4 2 5928.04 5600.14 52.58 o 4 4 2 8109.79 8122.73 111.31 o 6 4 2 3171.10 3009.99 47.43 o 8 4 2 2498.24 2416.44 32.86 o 10 4 2 1115.57 1072.09 16.89 o 12 4 2 519.18 483.44 16.67 o 14 4 2 254.09 251.80 18.69 o -13 5 2 14.28 10.10 12.79 o -11 5 2 0.35 -12.74 16.12 o -9 5 2 157.84 196.60 29.24 o -7 5 2 322.57 312.38 14.55 o -5 5 2 2.45 13.03 14.13 o -3 5 2 410.68 395.52 13.32 o -1 5 2 30.62 11.32 13.62 o 1 5 2 361.77 388.76 13.62 o 3 5 2 305.61 300.35 14.75 o 5 5 2 51.55 30.80 13.30 o 7 5 2 61.97 70.33 17.96 o 9 5 2 3.17 2.38 21.13 o 11 5 2 1.23 5.93 15.84 o 13 5 2 46.20 103.24 18.14 o -12 6 2 397.88 390.21 22.82 o -10 6 2 554.09 567.06 14.49 o -8 6 2 1543.99 1578.83 18.63 o -6 6 2 885.60 923.54 14.89 o -4 6 2 4221.53 4152.18 32.66 o -2 6 2 609.32 602.64 12.81 o 0 6 2 1731.62 1682.24 14.84 o 2 6 2 251.26 266.90 14.04 o 4 6 2 2483.62 2494.20 47.87 o 6 6 2 340.27 390.24 17.68 o 8 6 2 1930.42 1910.00 19.76 o 10 6 2 343.66 362.90 16.47 o -11 7 2 6.01 24.63 16.56 o -9 7 2 26.40 42.64 15.14 o -7 7 2 0.34 47.51 12.47 o -5 7 2 0.12 -3.83 11.86 o -3 7 2 86.41 73.58 13.82 o -1 7 2 3.23 22.45 13.04 o 1 7 2 46.11 60.10 11.31 o 3 7 2 149.12 131.62 12.73 o 5 7 2 39.84 62.22 15.18 o 7 7 2 47.48 56.05 13.76 o 9 7 2 1.03 -16.10 16.10 o -8 8 2 290.71 332.95 15.53 o -6 8 2 230.82 228.12 12.82 o -4 8 2 639.28 676.79 20.36 o -2 8 2 380.71 369.67 16.14 o 0 8 2 780.95 827.31 25.31 o 2 8 2 469.74 481.84 19.90 o 4 8 2 616.32 632.18 26.59 o 6 8 2 184.59 190.04 28.16 o -3 9 2 8.63 4.01 17.31 o -1 9 2 8.61 30.67 14.32 o 1 9 2 33.75 59.70 15.18 o 3 9 2 18.66 19.21 35.19 o -17 1 3 354.66 327.44 16.10 o -15 1 3 624.84 632.27 17.30 o -13 1 3 2852.24 2905.27 15.97 o -11 1 3 259.31 278.16 24.54 o -9 1 3 4731.76 4723.37 38.88 o -7 1 3 8303.89 8245.65 78.22 o -5 1 3 15055.17 15223.60 99.57 o -3 1 3 2584.46 2734.82 45.59 o 1 1 3 121.59 144.57 36.81 o 3 1 3 6843.45 6652.72 81.44 o 5 1 3 3107.59 3217.35 21.04 o 7 1 3 11974.13 12162.10 100.28 o 9 1 3 259.58 281.54 14.22 o 11 1 3 3664.39 3672.47 37.63 o 13 1 3 251.83 271.78 14.98 o 15 1 3 454.55 411.09 23.27 o -16 2 3 11.21 37.20 50.01 o -14 2 3 42.37 37.70 13.09 o -12 2 3 2.34 10.92 19.15 o -10 2 3 52.24 64.34 14.01 o -8 2 3 153.76 132.98 13.49 o -6 2 3 562.62 628.19 14.46 o -4 2 3 157.79 191.57 15.76 o -2 2 3 5421.41 5470.40 208.29 o 0 2 3 213.27 1070.87 270.41 o 2 2 3 33.82 29.48 19.10 o 4 2 3 0.14 6.61 18.27 o 6 2 3 1468.13 1433.29 18.05 o 8 2 3 17.39 33.73 23.43 o 10 2 3 9.17 12.76 14.53 o 12 2 3 13.44 58.35 13.81 o 14 2 3 17.25 20.78 17.72 o -15 3 3 856.07 864.41 14.00 o -13 3 3 1475.00 1458.63 21.22 o -11 3 3 2556.92 2472.40 20.74 o -9 3 3 3971.19 4019.34 27.50 o -7 3 3 10548.15 10632.11 88.92 o -5 3 3 8156.65 7767.78 165.26 o -3 3 3 10620.92 10659.24 277.59 o -1 3 3 18573.70 17441.26 340.74 o 1 3 3 18767.49 17989.06 452.10 o 3 3 3 6730.62 6841.68 112.62 o 5 3 3 9725.00 9507.71 120.22 o 7 3 3 3674.50 3695.11 28.36 o 9 3 3 2182.71 2162.64 15.81 o 11 3 3 1097.99 1129.03 42.69 o 13 3 3 867.37 770.76 19.46 o -14 4 3 43.26 82.32 15.83 o -12 4 3 75.73 116.29 14.39 o -10 4 3 6.08 -5.56 30.17 o -8 4 3 447.90 456.48 13.50 o -6 4 3 483.66 439.29 14.44 o -4 4 3 1299.10 1357.82 33.77 o -2 4 3 290.33 301.79 14.37 o 0 4 3 928.42 839.89 17.48 o 2 4 3 244.97 220.36 15.78 o 4 4 3 1327.78 1295.50 15.64 o 6 4 3 814.48 792.20 14.31 o 8 4 3 232.69 218.89 15.49 o 10 4 3 6.29 42.18 16.58 o 12 4 3 33.71 51.05 16.67 o -13 5 3 430.37 464.04 16.33 o -11 5 3 2098.36 2111.47 17.97 o -9 5 3 1322.71 1280.82 14.71 o -7 5 3 3825.20 3818.56 59.72 o -5 5 3 1362.34 1419.77 44.15 o -3 5 3 3961.64 3927.42 45.40 o -1 5 3 1442.69 1422.26 14.92 o 1 5 3 8861.76 8531.45 96.92 o 3 5 3 1248.61 1206.74 17.80 o 5 5 3 3596.71 3626.61 63.20 o 7 5 3 537.24 549.53 13.70 o 9 5 3 1625.50 1595.85 16.13 o 11 5 3 189.54 159.23 13.93 o -12 6 3 3.24 -14.63 14.63 o -10 6 3 15.74 33.95 14.28 o -8 6 3 32.01 9.69 14.01 o -6 6 3 6.42 25.25 12.02 o -4 6 3 37.77 30.53 17.67 o -2 6 3 18.91 36.49 12.30 o 0 6 3 2.47 30.81 12.39 o 2 6 3 58.76 72.49 15.95 o 4 6 3 22.58 -0.84 23.34 o 6 6 3 53.48 35.68 13.27 o 8 6 3 8.66 42.09 15.75 o 10 6 3 17.02 1.19 29.78 o -11 7 3 368.70 364.82 15.24 o -9 7 3 285.27 291.16 16.61 o -7 7 3 486.81 510.31 13.24 o -5 7 3 546.31 563.10 14.93 o -3 7 3 969.54 1014.49 19.54 o -1 7 3 707.14 704.43 13.00 o 1 7 3 1807.90 1840.42 19.21 o 3 7 3 766.30 803.66 31.69 o 5 7 3 803.90 837.29 19.01 o 7 7 3 363.33 415.85 16.95 o 9 7 3 369.05 384.87 29.65 o -8 8 3 1.11 8.62 20.71 o -6 8 3 35.90 50.07 21.56 o -4 8 3 28.31 64.60 22.89 o -2 8 3 1.47 -3.70 13.63 o 0 8 3 31.43 37.98 17.29 o 2 8 3 8.17 22.56 13.97 o 4 8 3 5.89 -5.37 14.12 o 6 8 3 44.18 102.16 18.86 o -3 9 3 232.98 250.67 19.61 o -1 9 3 161.57 145.32 19.82 o 1 9 3 159.93 149.98 13.68 o -16 0 4 559.02 550.31 25.99 o -14 0 4 1494.83 1547.03 20.90 o -12 0 4 2743.95 2811.00 47.90 o -10 0 4 5094.26 5113.40 157.26 o -8 0 4 6162.67 6094.60 28.30 o -6 0 4 6919.23 6831.88 115.42 o -4 0 4 4661.44 4615.83 132.25 o -2 0 4 8861.51 9659.89 50.67 o 6 0 4 2829.20 3031.51 56.32 o 8 0 4 4128.93 4162.00 29.40 o 10 0 4 357.77 366.67 21.42 o 12 0 4 1159.01 1143.97 22.57 o 14 0 4 149.62 192.81 30.49 o -17 1 4 7.30 54.32 15.55 o -15 1 4 40.06 30.28 12.07 o -13 1 4 142.73 207.38 46.21 o -11 1 4 217.48 270.53 14.15 o -9 1 4 476.75 481.33 13.90 o -7 1 4 433.66 432.86 14.47 o -5 1 4 4417.50 4489.70 38.79 o -3 1 4 264.56 265.20 17.52 o 1 1 4 462.70 483.84 39.42 o 3 1 4 2695.02 2671.18 38.40 o 5 1 4 1196.20 1256.12 20.24 o 7 1 4 427.84 456.84 16.95 o 9 1 4 347.74 369.53 15.43 o 11 1 4 192.61 190.22 14.21 o 13 1 4 5.90 8.06 24.19 o -16 2 4 340.64 315.71 13.90 o -14 2 4 729.58 734.20 21.08 o -12 2 4 2172.68 2264.50 70.11 o -10 2 4 3787.76 3753.87 28.48 o 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