#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016303.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_2016303_Fobs loop_ _publ_author_name 'Emmerling, Franziska' 'Kraus, Werner' 'Noll, Bernhard' 'Noll, Steffi' 'Pietzsch, Hans-J\"urgen' _publ_section_title ; Two mononuclear Tc complexes: [2,2'-(3-phenylpropylimino)- and [2,2'-(propylimino)bis(ethanethiolato)](4-methoxybenzenethiolato)oxidotechnate(V) ; _journal_coeditor_code BG3060 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m579 _journal_page_last m582 _journal_volume 63 _journal_year 2007 _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 90.000 _cell_angle_beta 90.574 _cell_angle_gamma 90.000 _cell_length_a 10.6104 _cell_length_b 10.3556 _cell_length_c 16.2960 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bg3060IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' re147 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.34 _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 16284.73 17296.83 671.07 o 4 0 0 9.91 0.00 25.43 o 6 0 0 5569.32 5188.30 86.76 o 8 0 0 6157.04 6263.73 111.98 o 10 0 0 12.07 19.89 85.96 o 12 0 0 0.02 3.06 92.08 o 1 1 0 29.77 59.29 14.03 o 2 1 0 5.65 0.00 24.45 o 3 1 0 4199.56 4446.08 79.30 o 4 1 0 1484.59 1376.98 25.42 o 5 1 0 16.33 8.16 20.11 o 6 1 0 5378.92 5517.82 64.85 o 7 1 0 0.47 3.01 30.40 o 8 1 0 516.25 467.17 43.30 o 9 1 0 41.53 46.01 46.09 o 10 1 0 364.94 301.77 67.23 o 11 1 0 9.89 71.55 64.92 o 12 1 0 155.68 212.13 73.75 o 13 1 0 2.93 13.95 71.67 o 0 2 0 69349.69 66945.27 457.58 o 1 2 0 10002.99 10670.08 126.00 o 2 2 0 25600.93 24861.47 688.78 o 3 2 0 7757.31 7587.43 161.95 o 4 2 0 6939.58 6438.81 146.51 o 5 2 0 7.24 10.32 27.37 o 6 2 0 4201.35 4207.56 55.86 o 7 2 0 1247.34 1307.41 50.73 o 8 2 0 1651.46 1708.96 58.18 o 9 2 0 124.24 105.23 44.03 o 10 2 0 88.52 91.36 49.50 o 11 2 0 14.43 50.39 64.65 o 12 2 0 13.53 26.98 67.81 o 13 2 0 0.22 61.19 77.51 o 1 3 0 7956.07 8295.61 112.16 o 2 3 0 3926.14 4240.51 47.65 o 3 3 0 4154.24 4315.27 73.30 o 4 3 0 2469.14 2270.43 54.25 o 5 3 0 16.76 6.76 37.63 o 6 3 0 2547.94 2402.07 55.23 o 7 3 0 287.11 229.65 40.52 o 8 3 0 318.78 280.81 44.16 o 9 3 0 234.52 274.21 47.00 o 10 3 0 444.91 410.13 56.13 o 11 3 0 3.15 37.00 52.82 o 12 3 0 312.20 318.54 78.13 o 13 3 0 0.17 19.35 75.01 o 0 4 0 5642.67 5632.83 109.93 o 1 4 0 296.39 364.14 59.84 o 2 4 0 12196.13 12335.94 135.44 o 3 4 0 0.15 0.00 24.96 o 4 4 0 5357.22 5233.96 77.08 o 5 4 0 5.14 18.73 40.34 o 6 4 0 2375.98 2207.34 57.15 o 7 4 0 61.60 11.07 44.96 o 8 4 0 796.84 904.34 53.50 o 9 4 0 1.43 48.61 44.89 o 10 4 0 47.32 123.36 48.12 o 11 4 0 1.51 32.12 54.90 o 12 4 0 26.08 74.97 73.31 o 13 4 0 0.08 89.12 81.64 o 1 5 0 5115.10 5449.97 108.45 o 2 5 0 3435.19 3667.04 59.75 o 3 5 0 192.31 189.63 36.23 o 4 5 0 961.93 913.97 38.00 o 5 5 0 895.70 868.79 55.43 o 6 5 0 184.13 193.85 40.91 o 7 5 0 31.59 0.00 42.72 o 8 5 0 691.49 724.72 55.47 o 9 5 0 118.81 199.13 50.04 o 10 5 0 602.23 625.13 57.56 o 11 5 0 8.37 52.71 55.40 o 12 5 0 136.29 216.71 65.98 o 0 6 0 17597.25 19101.46 251.24 o 1 6 0 118.38 105.50 39.55 o 2 6 0 5153.32 5010.52 132.39 o 3 6 0 77.45 51.48 39.96 o 4 6 0 2185.01 2105.47 84.76 o 5 6 0 292.62 304.39 50.42 o 6 6 0 2268.51 2189.27 63.29 o 7 6 0 72.50 78.49 46.80 o 8 6 0 495.16 607.35 53.66 o 9 6 0 0.01 22.09 50.72 o 10 6 0 1.70 2.91 53.63 o 11 6 0 12.21 18.09 57.96 o 12 6 0 8.32 0.00 84.55 o 1 7 0 33.83 17.43 45.17 o 2 7 0 1569.12 1612.48 59.12 o 3 7 0 19.78 35.79 44.09 o 4 7 0 273.85 355.12 67.87 o 5 7 0 28.05 45.71 45.80 o 6 7 0 467.96 438.24 58.06 o 7 7 0 46.99 90.01 58.23 o 8 7 0 400.47 562.82 86.45 o 9 7 0 3.44 79.24 52.96 o 10 7 0 257.29 400.32 71.69 o 11 7 0 0.28 0.00 70.91 o 0 8 0 2330.83 2299.91 118.09 o 1 8 0 53.31 65.03 48.81 o 2 8 0 2820.24 2797.44 72.39 o 3 8 0 692.03 716.04 75.83 o 4 8 0 3777.18 3754.46 96.59 o 5 8 0 3.28 0.00 52.16 o 6 8 0 1200.81 1193.64 105.04 o 7 8 0 206.99 449.28 197.93 o 8 8 0 50.98 246.88 94.25 o 9 8 0 7.57 16.25 86.44 o 10 8 0 66.22 154.78 94.64 o 11 8 0 9.04 10.17 103.85 o 1 9 0 3.98 0.00 41.63 o 2 9 0 15.28 23.83 42.33 o 3 9 0 41.31 49.14 50.27 o 4 9 0 125.38 169.10 55.16 o 5 9 0 37.91 33.13 63.53 o 6 9 0 273.25 575.20 237.72 o 7 9 0 4.97 0.00 91.82 o 8 9 0 69.00 191.39 132.76 o 9 9 0 6.62 137.56 215.53 o 10 9 0 161.93 245.12 129.06 o 0 10 0 1605.37 1663.01 134.42 o 1 10 0 11.91 33.55 46.84 o 2 10 0 911.78 858.56 85.96 o 3 10 0 17.09 8.25 65.43 o 4 10 0 1076.35 888.68 151.89 o 5 10 0 89.56 41.49 68.94 o 6 10 0 252.91 669.13 393.56 o 7 10 0 1.86 243.95 271.90 o 8 10 0 257.56 618.05 323.93 o 9 10 0 0.91 0.00 118.09 o 1 11 0 12.03 36.73 103.81 o 2 11 0 102.35 73.05 68.81 o 3 11 0 0.00 0.00 68.33 o 4 11 0 62.38 57.90 94.12 o 5 11 0 45.52 537.67 375.33 o 6 11 0 19.22 269.57 384.64 o 7 11 0 17.56 0.00 108.40 o 2 12 0 444.69 1265.34 622.48 o 3 12 0 0.39 77.03 104.83 o 4 12 0 137.14 869.77 438.45 o 5 12 0 0.38 561.10 504.64 o 6 12 0 144.00 101.26 134.93 o 3 13 0 8.06 650.01 590.98 o -13 0 1 0.07 81.11 101.77 o -11 0 1 59.15 83.41 90.55 o -9 0 1 459.60 343.83 96.67 o -7 0 1 146.10 143.84 41.26 o -5 0 1 323.38 424.69 35.53 o -3 0 1 148.41 134.36 29.39 o -1 0 1 52018.01 45740.56 376.73 o 1 0 1 29498.17 28420.21 264.50 o 3 0 1 3388.50 3494.12 106.74 o 5 0 1 2261.55 2362.65 103.56 o 7 0 1 9092.38 9559.35 394.64 o 9 0 1 939.54 1191.91 118.86 o 11 0 1 1.72 56.88 91.31 o 13 0 1 60.66 166.81 107.38 o -13 1 1 89.22 73.91 72.68 o -12 1 1 0.06 32.90 64.93 o -11 1 1 251.59 302.46 71.06 o -10 1 1 11.52 103.02 61.35 o -9 1 1 734.94 777.76 56.01 o -8 1 1 232.38 271.03 42.26 o -7 1 1 5938.01 5817.56 97.18 o -6 1 1 18.51 12.26 23.95 o -5 1 1 6069.69 5769.15 98.88 o -4 1 1 2688.04 2579.63 82.40 o -3 1 1 1930.14 2275.71 77.89 o -2 1 1 316.58 361.98 26.58 o -1 1 1 11799.49 13088.00 591.49 o 2 1 1 2278.40 2384.87 64.98 o 3 1 1 232.73 188.62 27.93 o 4 1 1 125.02 52.48 23.05 o 5 1 1 1491.15 1566.17 47.19 o 6 1 1 451.76 459.12 25.61 o 7 1 1 9.72 0.00 29.36 o 8 1 1 14.11 16.75 42.82 o 9 1 1 207.35 202.52 49.80 o 10 1 1 29.13 77.22 64.54 o 11 1 1 136.90 131.10 65.65 o 12 1 1 0.00 0.00 66.91 o 13 1 1 144.16 138.04 76.83 o -13 2 1 18.48 59.55 73.11 o -12 2 1 2.71 37.94 67.59 o -11 2 1 87.59 58.55 64.84 o -10 2 1 15.94 21.37 45.54 o -9 2 1 74.34 69.04 41.81 o -8 2 1 3.67 0.00 39.92 o -7 2 1 216.90 249.19 38.34 o -6 2 1 739.02 754.79 31.19 o -5 2 1 255.91 232.33 23.68 o -4 2 1 1561.48 1530.32 33.79 o -3 2 1 2002.26 2012.90 47.67 o -2 2 1 536.86 500.69 22.39 o -1 2 1 55618.57 56168.79 1978.11 o 0 2 1 76.44 121.87 21.68 o 1 2 1 9764.60 10148.54 373.42 o 2 2 1 2352.18 2543.14 96.05 o 3 2 1 2583.35 2632.39 77.58 o 4 2 1 3375.00 3468.84 135.15 o 5 2 1 5425.40 5101.59 74.15 o 6 2 1 51.30 39.64 29.76 o 7 2 1 6352.80 6583.06 126.41 o 8 2 1 501.74 465.22 45.41 o 9 2 1 239.70 297.02 47.57 o 10 2 1 17.29 37.03 49.68 o 11 2 1 74.36 143.06 70.07 o 12 2 1 2.70 59.57 69.96 o 13 2 1 99.21 220.41 79.64 o -13 3 1 50.40 86.38 80.16 o -12 3 1 12.79 61.79 73.52 o -11 3 1 743.03 771.63 84.54 o -10 3 1 9.63 36.89 46.47 o -9 3 1 694.09 750.99 50.92 o -8 3 1 118.10 121.43 41.86 o -7 3 1 1651.30 1676.73 54.05 o -6 3 1 75.60 39.53 35.12 o -5 3 1 6025.47 5698.40 76.78 o -4 3 1 3509.22 3630.92 45.09 o -3 3 1 5895.52 5723.60 90.75 o -2 3 1 453.67 434.29 24.72 o -1 3 1 711.66 729.22 25.45 o 0 3 1 4207.96 4412.17 170.06 o 1 3 1 9936.63 10234.94 376.77 o 2 3 1 1326.77 1319.71 43.23 o 3 3 1 2050.50 2033.41 52.77 o 4 3 1 1544.75 1617.45 64.73 o 5 3 1 153.66 134.13 39.44 o 6 3 1 139.51 94.16 42.45 o 7 3 1 27.87 4.55 38.71 o 8 3 1 128.86 121.20 44.04 o 9 3 1 107.48 114.64 43.77 o 10 3 1 20.86 50.94 49.48 o 11 3 1 100.14 121.79 70.15 o 12 3 1 45.69 133.36 73.11 o 13 3 1 98.91 165.83 78.31 o -13 4 1 3.10 63.54 108.02 o -12 4 1 13.21 94.85 73.76 o -11 4 1 90.69 128.40 55.99 o -10 4 1 79.64 112.76 48.49 o -9 4 1 20.04 27.87 43.69 o -8 4 1 16.48 47.71 43.99 o -7 4 1 587.01 628.43 47.12 o -6 4 1 464.78 451.90 41.63 o -5 4 1 513.29 518.24 38.47 o -4 4 1 1507.14 1540.01 33.57 o -3 4 1 2163.28 2186.27 39.76 o -2 4 1 3194.69 3283.71 44.86 o -1 4 1 11692.73 11908.93 269.09 o 0 4 1 35.68 39.19 32.36 o 1 4 1 13959.46 14913.29 155.95 o 2 4 1 12.07 4.33 29.53 o 3 4 1 4638.42 4643.76 72.97 o 4 4 1 15.65 48.33 35.48 o 5 4 1 3196.28 3080.47 111.48 o 6 4 1 897.11 752.79 56.55 o 7 4 1 3117.67 2857.70 113.51 o 8 4 1 1.57 23.08 41.33 o 9 4 1 564.97 668.52 62.11 o 10 4 1 6.46 45.03 47.78 o 11 4 1 134.06 181.78 56.95 o 12 4 1 2.68 242.79 192.57 o 13 4 1 49.94 149.47 83.02 o -12 5 1 4.63 6.30 73.70 o -11 5 1 254.88 322.92 58.46 o -10 5 1 30.46 48.91 51.11 o -9 5 1 591.17 680.39 55.03 o -8 5 1 17.55 62.14 46.47 o -7 5 1 1408.69 1418.13 60.14 o -6 5 1 68.20 33.20 38.64 o -5 5 1 4071.48 3982.18 79.78 o -4 5 1 180.74 176.05 32.12 o -3 5 1 5293.58 5368.38 62.72 o -2 5 1 615.03 596.57 31.26 o -1 5 1 2301.19 2291.04 55.96 o 0 5 1 2431.45 2788.00 80.09 o 1 5 1 1804.76 1866.34 57.80 o 2 5 1 4129.36 4199.93 90.38 o 3 5 1 347.31 335.38 38.52 o 4 5 1 202.04 202.69 41.86 o 5 5 1 540.00 505.00 49.93 o 6 5 1 830.48 828.69 58.04 o 7 5 1 54.45 26.12 40.03 o 8 5 1 265.03 239.65 45.30 o 9 5 1 173.78 201.83 50.68 o 10 5 1 64.04 69.92 53.23 o 11 5 1 135.16 164.05 60.14 o 12 5 1 25.49 73.06 62.72 o -12 6 1 0.53 5.27 81.77 o -11 6 1 51.74 6.46 68.05 o -10 6 1 29.55 3.75 60.79 o -9 6 1 243.66 249.37 53.74 o -8 6 1 180.54 205.08 51.17 o -7 6 1 745.35 779.54 52.96 o -6 6 1 35.33 0.00 47.77 o -5 6 1 2045.68 2135.82 68.39 o -4 6 1 90.60 119.08 45.39 o -3 6 1 201.43 218.52 35.19 o -2 6 1 1.41 0.00 29.92 o -1 6 1 2991.63 3220.05 54.49 o 0 6 1 1642.13 1624.13 49.12 o 1 6 1 17760.06 18770.98 323.42 o 2 6 1 0.01 0.00 30.03 o 3 6 1 6948.96 7226.89 198.92 o 4 6 1 26.83 43.78 60.17 o 5 6 1 1176.49 1265.71 62.17 o 6 6 1 315.21 286.02 54.35 o 7 6 1 1865.37 1803.33 113.39 o 8 6 1 103.67 101.26 44.74 o 9 6 1 579.38 700.79 59.35 o 10 6 1 23.07 74.67 52.05 o 11 6 1 95.44 151.65 59.01 o 12 6 1 2.38 12.43 67.79 o -11 7 1 196.26 247.04 76.20 o -10 7 1 4.48 0.00 83.50 o -9 7 1 183.63 268.46 65.46 o -8 7 1 0.02 27.60 74.11 o -7 7 1 1082.70 1134.63 73.66 o -6 7 1 42.35 75.14 54.15 o -5 7 1 1091.77 1093.91 67.12 o -4 7 1 71.52 77.73 49.37 o -3 7 1 5499.60 5674.22 77.60 o -2 7 1 83.59 113.34 35.97 o -1 7 1 2211.94 2167.32 62.84 o 0 7 1 119.19 192.18 49.03 o 1 7 1 307.45 259.74 45.21 o 2 7 1 95.08 68.80 36.23 o 3 7 1 117.95 172.44 45.20 o 4 7 1 249.47 307.24 70.91 o 5 7 1 346.18 360.07 72.48 o 6 7 1 89.55 61.45 69.74 o 7 7 1 54.71 55.80 44.99 o 8 7 1 69.58 104.20 78.79 o 9 7 1 238.37 432.86 129.96 o 10 7 1 7.49 564.71 254.98 o 11 7 1 51.22 125.37 73.24 o -11 8 1 6.90 0.00 116.56 o -10 8 1 46.30 48.27 93.66 o -9 8 1 0.14 0.00 84.08 o -8 8 1 15.38 113.18 130.47 o -7 8 1 59.03 169.28 77.62 o -6 8 1 569.96 706.06 82.24 o -5 8 1 200.30 278.29 69.36 o -4 8 1 0.05 161.70 129.67 o -3 8 1 145.83 236.24 52.35 o -2 8 1 936.38 988.05 49.04 o -1 8 1 2415.94 2559.00 61.62 o 0 8 1 696.59 708.03 53.20 o 1 8 1 2254.37 2443.77 60.73 o 2 8 1 64.97 63.76 48.02 o 3 8 1 4001.38 4419.16 115.97 o 4 8 1 139.33 102.99 69.78 o 5 8 1 1573.52 1596.15 95.83 o 6 8 1 7.15 0.00 50.19 o 7 8 1 713.31 676.77 72.40 o 8 8 1 107.55 396.37 239.03 o 9 8 1 145.66 439.49 234.28 o 10 8 1 2.90 117.50 175.48 o 11 8 1 126.55 194.93 82.06 o -10 9 1 0.03 0.00 119.11 o -9 9 1 150.09 345.98 99.12 o -8 9 1 22.35 15.91 107.51 o -7 9 1 363.11 449.60 212.34 o -6 9 1 55.73 218.85 237.21 o -5 9 1 672.41 813.78 256.59 o -4 9 1 89.13 94.12 79.32 o -3 9 1 1366.10 1363.96 203.54 o -2 9 1 91.94 106.49 48.88 o -1 9 1 302.44 385.04 48.49 o 0 9 1 164.52 143.37 49.84 o 1 9 1 352.83 372.26 58.29 o 2 9 1 197.54 231.09 69.26 o 3 9 1 297.33 220.96 72.04 o 4 9 1 152.00 133.18 73.17 o 5 9 1 2.01 0.00 53.13 o 6 9 1 5.88 1.36 57.59 o 7 9 1 19.65 1.80 68.47 o 8 9 1 11.58 215.96 207.62 o 9 9 1 29.51 232.37 295.62 o 10 9 1 4.66 0.00 125.75 o -9 10 1 18.50 0.00 118.60 o -8 10 1 9.44 0.00 92.69 o -7 10 1 6.50 33.06 114.78 o -6 10 1 24.74 214.56 260.55 o -5 10 1 36.77 189.13 152.15 o -4 10 1 28.92 169.39 212.98 o -3 10 1 629.28 934.65 362.83 o -2 10 1 4.94 7.91 78.81 o -1 10 1 919.71 1026.39 65.43 o 0 10 1 42.85 41.22 65.56 o 1 10 1 356.38 492.79 81.78 o 2 10 1 0.02 23.78 70.08 o 3 10 1 1012.35 922.85 77.20 o 4 10 1 45.54 90.83 69.24 o 5 10 1 833.97 785.79 91.19 o 6 10 1 27.36 6.01 70.71 o 7 10 1 369.17 938.08 512.30 o 8 10 1 1.29 447.74 381.19 o 9 10 1 174.18 232.36 128.81 o -7 11 1 233.09 335.47 181.10 o -6 11 1 19.18 221.13 249.96 o -5 11 1 215.08 437.90 244.61 o -4 11 1 151.13 480.40 339.62 o -3 11 1 249.26 578.26 323.42 o -2 11 1 22.90 375.57 336.56 o 0 11 1 46.24 413.12 179.19 o 1 11 1 101.76 149.11 71.58 o 2 11 1 109.36 98.10 72.92 o 3 11 1 30.25 51.35 73.21 o 4 11 1 24.51 0.00 71.32 o 5 11 1 23.57 79.61 76.56 o 6 11 1 12.50 11.99 99.22 o 7 11 1 8.55 64.02 110.19 o -6 12 1 0.07 7.14 119.37 o -5 12 1 44.02 223.89 233.38 o -4 12 1 4.07 240.70 304.93 o -3 12 1 181.73 467.90 405.68 o 1 12 1 480.98 547.11 132.12 o 2 12 1 10.62 46.82 76.33 o 3 12 1 366.64 370.63 89.40 o 4 12 1 3.14 7.23 81.02 o 5 12 1 277.30 1426.09 887.62 o 6 12 1 4.78 34.18 118.86 o -3 13 1 240.23 810.08 204.82 o -2 13 1 0.12 520.58 192.57 o 1 13 1 92.30 14.54 135.95 o 3 13 1 3.35 0.00 118.09 o -10 0 2 1117.90 950.88 108.40 o -8 0 2 1373.26 1356.71 61.64 o -6 0 2 760.73 771.15 45.47 o -4 0 2 42.09 19.63 34.21 o -2 0 2 4579.52 4455.61 46.75 o 2 0 2 3159.41 3255.35 174.08 o 4 0 2 8279.33 8105.08 283.38 o 6 0 2 9223.74 8302.88 260.55 o 8 0 2 1191.16 1154.46 65.27 o 10 0 2 39.20 22.45 95.90 o 12 0 2 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