#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016302.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_2016302_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 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.913 _cell_angle_gamma 90.000 _cell_length_a 10.8850 _cell_length_b 7.2468 _cell_length_c 14.8846 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bg3060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' re146 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.25 _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' 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 -9 0 21.07 53.15 42.55 o 3 -9 0 40.85 250.16 148.45 o 4 -9 0 25.67 25.01 33.02 o 1 -8 0 7.98 44.94 20.32 o 2 -8 0 103.15 162.62 62.81 o 3 -8 0 32.12 46.74 25.25 o 4 -8 0 68.82 49.17 26.40 o 5 -8 0 73.03 42.95 26.32 o 6 -8 0 66.65 25.05 28.55 o 7 -8 0 87.94 51.52 39.70 o 1 -7 0 601.27 536.07 80.83 o 2 -7 0 123.07 150.82 36.84 o 3 -7 0 245.43 168.80 37.79 o 4 -7 0 158.42 161.43 25.69 o 5 -7 0 46.53 34.33 21.96 o 6 -7 0 341.23 247.12 28.90 o 7 -7 0 14.98 0.00 25.75 o 8 -7 0 190.48 141.49 49.28 o 9 -7 0 12.61 14.95 38.06 o 0 -6 0 936.85 978.65 34.39 o 1 -6 0 475.73 452.69 26.92 o 2 -6 0 756.42 675.13 102.91 o 3 -6 0 654.54 571.46 55.80 o 4 -6 0 236.53 203.08 21.05 o 5 -6 0 439.40 525.05 74.43 o 6 -6 0 88.43 101.87 22.00 o 7 -6 0 444.01 463.71 51.18 o 8 -6 0 4.13 2.98 24.35 o 9 -6 0 136.75 120.17 39.08 o 10 -6 0 39.37 175.93 104.06 o 1 -5 0 850.73 924.28 29.36 o 2 -5 0 292.63 308.59 22.29 o 3 -5 0 1069.66 1335.42 22.45 o 4 -5 0 390.70 323.00 16.91 o 5 -5 0 113.09 143.03 15.92 o 6 -5 0 593.84 690.77 26.86 o 7 -5 0 198.95 302.79 44.39 o 8 -5 0 490.09 611.35 29.45 o 9 -5 0 51.69 34.50 24.14 o 10 -5 0 168.09 259.96 52.47 o 11 -5 0 56.47 64.24 29.74 o 1 -4 0 121.89 128.60 15.77 o 2 -4 0 3069.30 3256.52 45.13 o 3 -4 0 237.74 228.39 27.46 o 4 -4 0 1733.13 1768.82 32.15 o 5 -4 0 608.34 586.74 17.75 o 6 -4 0 144.17 148.23 16.05 o 7 -4 0 1253.01 1222.15 54.05 o 8 -4 0 186.06 241.68 23.44 o 9 -4 0 349.07 446.08 55.74 o 10 -4 0 19.92 11.74 25.92 o 11 -4 0 294.21 358.63 33.78 o 12 -4 0 60.79 15.19 34.67 o 1 -3 0 4804.92 5127.23 51.52 o 2 -3 0 270.62 260.74 16.04 o 3 -3 0 4998.11 4467.45 159.21 o 4 -3 0 2563.00 2839.47 28.80 o 5 -3 0 933.38 890.51 18.28 o 6 -3 0 1191.05 1210.55 21.60 o 7 -3 0 318.09 338.54 17.60 o 8 -3 0 722.99 706.26 42.94 o 9 -3 0 100.67 69.64 17.23 o 10 -3 0 195.96 197.97 25.45 o 11 -3 0 30.63 18.23 23.42 o 12 -3 0 229.92 205.14 31.54 o 1 -2 0 2066.34 1874.52 25.15 o 2 -2 0 2409.99 2325.31 30.04 o 3 -2 0 1483.97 1668.81 17.28 o 4 -2 0 2281.98 2139.32 20.98 o 5 -2 0 1104.62 1011.34 17.25 o 6 -2 0 2185.92 2103.98 24.34 o 7 -2 0 1006.11 992.99 20.54 o 8 -2 0 983.67 996.33 22.60 o 9 -2 0 949.50 966.04 29.39 o 10 -2 0 134.63 106.80 17.47 o 11 -2 0 277.61 268.38 20.33 o 2 -1 0 3478.03 3028.12 23.93 o 3 -1 0 2121.32 2175.86 36.44 o 4 -1 0 1902.34 1878.68 31.64 o 5 -1 0 5499.88 5385.25 55.82 o 6 -1 0 1547.53 1619.93 20.17 o 7 -1 0 1128.11 1126.87 26.19 o 8 -1 0 1068.42 988.44 20.47 o 9 -1 0 29.00 29.18 15.15 o 10 -1 0 778.29 731.28 52.19 o 11 -1 0 0.83 4.62 23.93 o 12 -1 0 135.22 158.37 33.17 o 13 -1 0 32.47 78.98 35.35 o 1 0 0 4.06 9.92 4.08 o 2 0 0 9173.12 9389.87 70.15 o 3 0 0 14004.30 15000.81 156.02 o 4 0 0 1934.86 1847.61 48.42 o 5 0 0 4552.95 4807.29 59.13 o 6 0 0 574.87 565.20 14.29 o 7 0 0 1186.70 1189.81 19.22 o 8 0 0 0.01 5.12 12.89 o 9 0 0 552.17 594.95 44.66 o 10 0 0 3.41 12.64 22.97 o 11 0 0 153.06 156.61 29.91 o 12 0 0 9.22 38.06 27.60 o 13 0 0 34.69 88.91 31.81 o 1 1 0 14653.31 15060.30 372.89 o 2 1 0 3476.24 3021.88 29.50 o 3 1 0 2119.38 2254.31 31.88 o 4 1 0 1902.32 1858.59 27.66 o 5 1 0 5499.90 5294.54 45.00 o 6 1 0 1546.10 1681.77 19.21 o 7 1 0 1128.22 1113.72 18.62 o 8 1 0 1069.16 1011.22 42.07 o 9 1 0 29.00 22.43 27.46 o 10 1 0 778.69 614.33 34.39 o 11 1 0 0.84 17.67 28.41 o 12 1 0 135.25 180.80 33.58 o 13 1 0 32.52 79.93 35.07 o 0 2 0 7764.36 7241.01 58.32 o 1 2 0 2065.77 1996.86 29.77 o 2 2 0 2408.75 2476.82 42.28 o 3 2 0 1485.50 1712.07 20.80 o 4 2 0 2282.01 2150.36 21.28 o 5 2 0 1105.22 993.92 17.50 o 6 2 0 2185.81 2112.29 26.13 o 7 2 0 1006.36 985.04 34.39 o 8 2 0 983.59 1007.75 37.25 o 9 2 0 949.97 1021.21 39.97 o 10 2 0 134.71 89.04 25.56 o 11 2 0 277.62 272.29 30.59 o 12 2 0 43.34 100.60 29.36 o 13 2 0 161.05 159.33 33.31 o 1 3 0 4804.98 5330.47 37.15 o 2 3 0 270.22 277.59 11.73 o 3 3 0 4995.91 4989.25 44.45 o 4 3 0 2564.23 3011.41 31.95 o 5 3 0 933.33 925.77 19.03 o 0 4 0 579.55 650.08 24.06 o 1 4 0 121.62 111.89 12.33 o 2 4 0 3067.99 3364.99 32.53 o 3 4 0 237.76 283.81 14.26 o 1 5 0 849.72 934.78 28.75 o 2 5 0 292.43 322.14 20.26 o 0 6 0 936.94 1039.97 36.02 o 1 6 0 475.74 484.32 20.79 o -4 -9 1 26.49 0.00 30.85 o -3 -9 1 93.31 159.09 26.48 o -2 -9 1 15.04 4.49 42.14 o 1 -9 1 64.77 125.61 41.87 o 2 -9 1 46.86 96.66 43.50 o 3 -9 1 26.90 131.32 46.36 o -7 -8 1 58.80 2.99 39.42 o -6 -8 1 231.86 145.93 36.77 o -5 -8 1 27.06 0.00 30.11 o -4 -8 1 153.15 111.95 27.12 o -3 -8 1 1.17 0.00 23.00 o -2 -8 1 142.76 145.32 18.52 o -1 -8 1 9.78 59.59 20.32 o 0 -8 1 145.75 145.05 33.37 o 1 -8 1 32.25 223.23 63.35 o 2 -8 1 69.84 232.73 86.26 o 3 -8 1 27.08 83.81 27.46 o 4 -8 1 56.21 121.68 27.47 o 5 -8 1 103.84 118.86 29.86 o 6 -8 1 10.27 12.60 28.65 o 7 -8 1 95.24 122.62 40.92 o -9 -7 1 17.30 7.88 43.37 o -8 -7 1 156.83 106.52 38.68 o -7 -7 1 161.58 84.58 27.54 o -6 -7 1 206.29 157.35 36.23 o -5 -7 1 218.19 150.56 25.01 o -4 -7 1 269.08 277.64 46.70 o -3 -7 1 419.13 293.46 31.13 o -2 -7 1 6.94 20.00 18.69 o -1 -7 1 638.69 485.12 48.46 o 0 -7 1 47.14 48.38 13.73 o 1 -7 1 389.53 385.67 29.09 o 2 -7 1 290.95 247.09 26.51 o 3 -7 1 162.74 185.33 62.26 o 4 -7 1 159.24 232.32 29.77 o 5 -7 1 4.06 75.26 35.41 o 6 -7 1 130.44 100.82 25.69 o 7 -7 1 9.79 95.68 25.80 o 8 -7 1 117.34 88.34 30.22 o 9 -7 1 52.47 21.75 43.77 o -10 -6 1 9.94 0.00 28.53 o -9 -6 1 177.20 199.62 29.45 o -8 -6 1 125.55 98.90 27.21 o -7 -6 1 271.51 302.47 67.36 o -6 -6 1 99.23 148.54 23.61 o -5 -6 1 369.61 341.31 44.18 o -4 -6 1 330.95 424.94 24.50 o -3 -6 1 215.23 174.33 19.90 o -2 -6 1 1625.03 1492.40 69.21 o -1 -6 1 297.16 252.99 33.68 o 0 -6 1 1077.92 1005.49 200.00 o 1 -6 1 126.89 146.82 23.25 o 2 -6 1 907.62 940.45 35.21 o 3 -6 1 702.40 711.94 48.80 o 4 -6 1 87.90 110.98 20.71 o 5 -6 1 325.60 370.99 35.55 o 6 -6 1 86.56 123.13 22.30 o 7 -6 1 381.87 430.03 45.47 o 8 -6 1 47.39 34.98 24.43 o 9 -6 1 56.92 26.11 26.98 o 10 -6 1 85.19 96.52 38.61 o -11 -5 1 3.44 0.00 30.59 o -10 -5 1 210.66 251.64 29.35 o -9 -5 1 192.10 249.57 35.35 o -8 -5 1 276.71 316.10 40.31 o -7 -5 1 699.97 930.87 104.47 o -6 -5 1 260.93 279.66 30.86 o -5 -5 1 386.89 453.57 23.82 o -4 -5 1 364.53 432.69 17.35 o -3 -5 1 1451.78 1599.52 23.35 o -2 -5 1 331.42 320.56 13.64 o -1 -5 1 562.55 594.06 66.14 o 0 -5 1 19.73 19.58 16.45 o 1 -5 1 366.42 354.27 23.11 o 2 -5 1 180.32 160.28 19.44 o 3 -5 1 777.69 954.32 32.90 o 4 -5 1 100.32 81.65 23.25 o 5 -5 1 243.10 266.15 17.39 o 6 -5 1 634.44 779.76 22.32 o 7 -5 1 30.65 38.23 20.73 o 8 -5 1 539.00 679.87 30.78 o 9 -5 1 14.57 34.36 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1111.35 1118.76 21.18 o -5 -3 1 2224.38 2051.45 23.60 o -4 -3 1 1448.98 1634.97 20.86 o -3 -3 1 6871.92 6221.18 258.70 o -2 -3 1 576.69 562.96 12.11 o -1 -3 1 4293.43 4218.97 267.06 o 1 -3 1 2029.95 2290.51 34.94 o 2 -3 1 4422.94 4469.68 50.57 o 3 -3 1 2124.94 1871.94 34.80 o 4 -3 1 2271.04 2149.53 39.02 o 5 -3 1 74.92 84.35 12.78 o 6 -3 1 1721.00 1653.46 24.76 o 7 -3 1 72.69 69.24 15.02 o 8 -3 1 347.21 364.45 18.83 o 9 -3 1 333.54 318.50 19.72 o 10 -3 1 160.44 168.08 19.37 o 11 -3 1 72.45 84.18 51.66 o 12 -3 1 48.35 66.48 47.58 o -12 -2 1 10.69 0.00 40.65 o -11 -2 1 297.09 306.30 25.38 o -10 -2 1 175.61 175.33 18.32 o -9 -2 1 676.06 689.37 20.81 o -8 -2 1 787.50 805.13 21.23 o -7 -2 1 394.89 417.73 16.87 o -6 -2 1 2692.50 2469.64 53.12 o -5 -2 1 1136.60 1223.06 23.08 o -4 -2 1 4136.71 3750.73 61.12 o -3 -2 1 2764.97 2946.60 56.37 o -2 -2 1 3023.36 2628.18 56.11 o -1 -2 1 916.92 856.40 15.55 o 1 -2 1 1442.21 1382.54 24.20 o 2 -2 1 2013.98 1890.15 29.77 o 3 -2 1 944.95 791.33 22.70 o 4 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12 -1 1 137.59 168.71 33.03 o 13 -1 1 70.83 139.21 36.84 o -13 0 1 85.32 108.89 34.53 o -12 0 1 0.76 35.75 29.77 o -11 0 1 110.18 136.62 29.36 o -10 0 1 39.05 50.10 18.98 o -9 0 1 933.95 1024.02 49.13 o -8 0 1 131.98 147.88 14.68 o -7 0 1 72.92 66.35 12.87 o -6 0 1 1828.06 1877.51 49.92 o -5 0 1 1440.75 1601.13 17.87 o -4 0 1 1191.80 1132.58 18.50 o -3 0 1 88.84 137.77 21.67 o -2 0 1 3455.55 3730.15 35.48 o -1 0 1 1350.39 1444.94 16.86 o 1 0 1 1667.80 1908.10 20.12 o 2 0 1 26649.29 27746.24 593.05 o 3 0 1 9603.90 9841.27 54.78 o 4 0 1 964.64 926.78 13.92 o 5 0 1 8519.93 9177.70 44.42 o 6 0 1 1158.09 1294.57 18.39 o 7 0 1 1330.00 1379.27 20.30 o 8 0 1 607.48 650.18 18.14 o 9 0 1 739.79 767.40 35.48 o 10 0 1 217.42 195.21 29.64 o 11 0 1 208.61 219.96 32.76 o 12 0 1 25.33 38.61 28.41 o 13 0 1 10.10 35.89 34.12 o -13 1 1 56.09 69.60 30.32 o -12 1 1 102.02 135.26 31.95 o -11 1 1 75.98 85.78 26.24 o -10 1 1 626.28 536.70 32.63 o -9 1 1 247.26 243.07 27.19 o -8 1 1 561.17 550.13 17.86 o -7 1 1 719.67 749.32 17.07 o -6 1 1 22.40 34.35 11.44 o -5 1 1 2375.77 2170.27 19.79 o -4 1 1 738.32 755.38 22.91 o -3 1 1 8410.06 9315.39 221.86 o -2 1 1 2619.71 2903.75 30.04 o -1 1 1 18432.21 18653.99 127.51 o 0 1 1 2178.61 2036.70 22.02 o 1 1 1 5801.45 5620.16 46.36 o 2 1 1 6595.20 7247.08 109.37 o 3 1 1 544.19 563.23 26.25 o 4 1 1 5690.11 5500.00 122.35 o 5 1 1 1747.73 1537.07 46.97 o 6 1 1 2911.70 2900.73 44.26 o 7 1 1 321.93 323.21 18.91 o 8 1 1 949.70 1024.60 36.84 o 9 1 1 201.68 208.81 28.14 o 10 1 1 734.22 632.82 34.80 o 11 1 1 113.29 130.91 28.28 o 12 1 1 137.55 147.91 33.58 o 13 1 1 70.87 116.10 33.44 o -12 2 1 10.71 39.70 30.18 o -11 2 1 296.78 272.29 30.04 o -10 2 1 175.61 118.00 27.05 o -9 2 1 676.54 715.47 34.67 o -8 2 1 786.92 806.82 35.48 o -7 2 1 394.71 413.38 19.15 o -6 2 1 2693.03 2603.25 31.88 o -5 2 1 1137.33 1219.41 25.69 o -4 2 1 4135.72 3496.59 37.25 o -3 2 1 2764.96 3039.83 32.22 o -2 2 1 3023.26 2760.60 29.91 o -1 2 1 916.53 934.61 18.35 o 0 2 1 5194.51 5484.52 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