#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:00 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180920 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200049.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_2200049_Fobs loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Burrell, Anthony K.' 'Kubas, Gregory J.' _publ_section_title ; Bis[1,2-bis(diphenylphosphino)ethane-P,P'](dithioformato-S,S')technetium tris(benzene) solvate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1 _journal_page_last m2 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.795 _cell_angle_beta 88.103 _cell_angle_gamma 67.884 _cell_length_a 14.1316 _cell_length_b 14.7381 _cell_length_c 17.0310 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file na6006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TCCS2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.33 _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 11574.76 11892.69 122.64 o 3 0 0 787.96 883.22 56.98 o 4 0 0 11748.07 12397.17 178.27 o 5 0 0 22.18 54.85 44.23 o 6 0 0 1.48 6.95 51.37 o 7 0 0 5603.16 5818.10 168.61 o 8 0 0 1783.12 1553.03 109.51 o 9 0 0 34.44 21.25 71.07 o 10 0 0 1473.08 1590.50 110.28 o 11 0 0 3108.51 3464.52 181.36 o 12 0 0 967.10 922.04 67.60 o 13 0 0 2725.26 2692.54 189.86 o 14 0 0 785.88 851.35 63.93 o 15 0 0 243.54 260.93 54.08 o -14 1 0 1928.05 2091.11 154.70 o -13 1 0 8.25 -35.92 101.98 o -12 1 0 3592.45 3561.67 208.78 o -11 1 0 5144.02 5564.51 232.35 o -10 1 0 58.46 38.43 83.05 o -9 1 0 952.38 1030.78 84.98 o -8 1 0 320.75 313.66 36.12 o -7 1 0 1545.78 1417.44 107.58 o -6 1 0 9.42 30.13 50.99 o -5 1 0 101.04 141.96 22.02 o -4 1 0 863.75 761.93 51.57 o -3 1 0 8.28 22.98 42.30 o -2 1 0 6813.65 7092.62 109.70 o -1 1 0 19920.14 20431.92 146.01 o 2 1 0 2089.19 2478.35 60.65 o 3 1 0 10121.97 10691.76 135.97 o 4 1 0 8.49 -34.38 46.35 o 5 1 0 515.37 433.02 39.01 o 6 1 0 395.48 502.16 36.50 o 7 1 0 2201.96 2132.83 116.08 o 8 1 0 142.92 192.17 31.87 o 9 1 0 19137.42 19903.50 351.32 o 10 1 0 2236.84 2262.04 144.66 o 11 1 0 70.54 30.13 39.79 o 12 1 0 3036.68 2720.74 179.43 o 13 1 0 2783.42 2812.29 185.41 o 14 1 0 126.89 137.51 47.71 o 15 1 0 469.38 534.61 59.49 o -14 2 0 1.88 -83.63 119.17 o -13 2 0 622.24 613.60 65.28 o -12 2 0 4942.78 5537.47 258.42 o -11 2 0 182.91 165.52 103.72 o -10 2 0 3873.69 4014.19 194.68 o -9 2 0 247.57 296.47 39.98 o -8 2 0 1457.91 1539.70 118.59 o -7 2 0 331.70 318.68 33.61 o -6 2 0 1083.41 1129.67 85.17 o -5 2 0 4316.81 4149.00 137.13 o -4 2 0 14049.26 14888.27 226.74 o -3 2 0 679.61 697.42 50.99 o -2 2 0 2601.81 2603.31 85.37 o -1 2 0 2593.06 2847.25 75.90 o 0 2 0 3927.14 3876.84 52.78 o 1 2 0 8291.58 8789.92 102.75 o 2 2 0 7007.44 7247.33 102.56 o 3 2 0 107.69 84.40 18.35 o 4 2 0 7744.33 8883.02 147.36 o 5 2 0 9.29 0.00 50.41 o 6 2 0 722.79 637.16 58.91 o 7 2 0 864.18 1086.98 85.75 o 8 2 0 2663.08 2933.97 134.23 o 9 2 0 3869.01 3768.90 160.11 o 10 2 0 454.84 520.89 43.65 o 11 2 0 1252.23 1202.67 87.88 o 12 2 0 1811.47 2017.52 151.42 o 13 2 0 283.87 213.61 46.55 o 14 2 0 26.82 35.92 102.17 o 15 2 0 3.81 118.59 99.85 o 16 2 0 388.33 353.06 59.49 o -13 3 0 1601.07 1580.45 122.45 o -12 3 0 56.06 46.93 94.25 o -11 3 0 4837.71 5293.93 236.02 o -10 3 0 846.94 782.60 71.07 o -9 3 0 209.47 210.71 40.75 o -8 3 0 238.84 302.26 37.28 o -7 3 0 2459.30 2802.63 141.18 o -6 3 0 632.91 635.62 50.60 o -5 3 0 568.50 546.39 40.95 o -4 3 0 105.65 122.84 22.79 o -3 3 0 24546.92 25427.84 286.42 o -2 3 0 1027.39 936.14 64.12 o -1 3 0 378.03 380.29 34.19 o 0 3 0 8515.30 8614.87 92.99 o 1 3 0 32.91 9.46 38.63 o 2 3 0 317.41 346.88 28.01 o 3 3 0 9336.89 9511.88 144.66 o 4 3 0 3306.24 3398.27 101.20 o 5 3 0 12766.35 13561.41 200.67 o 6 3 0 1395.65 1499.14 95.60 o 7 3 0 1973.44 1885.03 107.00 o 8 3 0 647.50 598.92 49.64 o 9 3 0 834.29 927.45 68.76 o 10 3 0 7293.08 6928.07 222.69 o 11 3 0 1464.69 1499.72 105.84 o 12 3 0 722.78 718.28 54.27 o 13 3 0 468.67 481.69 50.22 o 14 3 0 890.37 901.38 67.60 o 15 3 0 1118.94 1044.30 74.74 o 16 3 0 129.25 148.72 52.92 o -13 4 0 0.08 10.62 87.11 o -12 4 0 29.66 79.96 99.08 o -11 4 0 97.84 81.70 95.80 o -10 4 0 459.85 509.69 50.80 o -9 4 0 836.94 757.49 69.72 o -8 4 0 614.16 591.58 47.13 o -7 4 0 2320.28 2378.11 140.80 o -6 4 0 60.26 45.19 64.70 o -5 4 0 553.44 629.05 54.66 o -4 4 0 14584.55 15128.34 263.44 o -3 4 0 7280.28 7361.09 175.76 o -2 4 0 8449.61 8490.75 170.15 o -1 4 0 4382.09 4040.46 114.14 o 0 4 0 2240.51 2269.07 133.75 o 1 4 0 2889.41 2902.29 92.32 o 2 4 0 2482.63 2556.38 85.75 o 3 4 0 10673.90 10694.08 166.49 o 4 4 0 8.81 34.38 47.32 o 5 4 0 53.58 99.08 20.86 o 6 4 0 156.77 46.16 55.43 o 7 4 0 775.94 776.03 65.67 o 8 4 0 379.84 381.06 35.54 o 9 4 0 2618.58 2474.68 135.78 o 10 4 0 2866.56 2582.45 144.08 o 11 4 0 856.16 979.21 76.68 o 12 4 0 239.75 234.66 45.77 o 13 4 0 367.51 337.61 48.09 o 14 4 0 1647.75 1712.37 113.76 o 15 4 0 36.77 -115.30 115.30 o 16 4 0 793.05 783.56 67.98 o -12 5 0 138.86 166.29 50.99 o -11 5 0 266.89 288.16 54.66 o -10 5 0 383.79 392.84 51.18 o -9 5 0 212.57 123.03 87.68 o -8 5 0 700.26 674.63 55.82 o -7 5 0 1109.18 1041.60 84.02 o -6 5 0 15.63 -5.60 56.40 o -5 5 0 1026.62 1215.61 83.05 o -4 5 0 1054.79 938.27 74.36 o -3 5 0 1015.59 1117.69 84.40 o -2 5 0 6049.05 5937.08 157.02 o -1 5 0 291.79 313.27 26.07 o 0 5 0 958.13 919.31 47.09 o 1 5 0 531.44 514.91 39.40 o 2 5 0 2070.86 2057.50 90.58 o 3 5 0 2627.93 2636.15 96.57 o 4 5 0 525.91 714.81 51.95 o 5 5 0 6594.86 7126.23 164.17 o 6 5 0 8585.96 9020.92 193.52 o 7 5 0 3352.99 3587.55 137.32 o 8 5 0 4978.60 5065.25 173.44 o 9 5 0 5058.85 5196.00 182.90 o 10 5 0 608.35 671.74 55.62 o 11 5 0 388.72 434.18 43.84 o 12 5 0 409.27 375.65 47.90 o 13 5 0 12.20 -90.97 90.97 o 14 5 0 789.79 831.65 61.42 o 15 5 0 746.26 758.07 64.51 o 16 5 0 6.77 -51.57 113.57 o -11 6 0 23.79 128.05 41.91 o -10 6 0 602.65 632.53 56.01 o -9 6 0 121.42 76.10 78.80 o -8 6 0 656.21 692.21 54.47 o -7 6 0 75.73 84.02 78.61 o -6 6 0 6690.64 6466.28 230.80 o -5 6 0 3735.91 3494.45 163.20 o -4 6 0 75.85 -61.80 67.79 o -3 6 0 1179.91 1476.54 101.78 o -2 6 0 2475.45 2443.78 123.61 o -1 6 0 1016.06 1071.92 84.98 o 0 6 0 7193.73 7662.43 165.13 o 1 6 0 1234.24 1379.59 82.66 o 2 6 0 396.84 364.26 28.01 o 3 6 0 584.72 452.52 37.86 o 4 6 0 5281.43 5736.60 152.77 o 5 6 0 4417.69 4717.60 145.63 o 6 6 0 282.84 232.73 29.94 o 7 6 0 4355.82 4243.25 151.61 o 8 6 0 2189.02 2307.81 125.93 o 9 6 0 3212.12 3328.55 157.99 o 10 6 0 60.51 105.07 80.35 o 11 6 0 1746.46 1655.78 117.43 o 12 6 0 2039.89 1932.93 127.28 o 13 6 0 621.78 602.40 61.80 o 14 6 0 517.33 564.35 55.04 o 15 6 0 202.60 248.18 57.17 o 16 6 0 2023.73 2068.71 157.21 o -10 7 0 58.20 90.20 86.72 o -9 7 0 29.41 82.86 85.75 o -8 7 0 41.06 -8.69 91.35 o -7 7 0 1478.98 1584.31 118.39 o -6 7 0 5257.67 5453.07 218.83 o -5 7 0 277.04 316.94 39.59 o -4 7 0 3250.42 3485.96 162.62 o -3 7 0 2046.12 1942.39 124.57 o -2 7 0 557.50 486.32 35.54 o -1 7 0 4.02 76.68 49.06 o 0 7 0 366.98 369.19 23.67 o 1 7 0 3393.45 3152.79 126.31 o 2 7 0 3456.54 3433.42 130.75 o 3 7 0 2246.07 2427.36 111.63 o 4 7 0 3161.39 2723.64 124.96 o 5 7 0 2985.91 2760.14 125.35 o 6 7 0 6138.70 6576.75 197.39 o 7 7 0 13145.83 13326.75 266.92 o 8 7 0 2263.08 2115.64 129.79 o 9 7 0 1431.65 1687.84 123.42 o 10 7 0 899.31 879.75 68.56 o 11 7 0 3174.01 3312.13 177.88 o 12 7 0 32.63 -92.90 92.90 o 13 7 0 5520.06 5657.99 244.71 o 14 7 0 1529.57 1506.48 111.05 o 15 7 0 1587.40 1598.22 130.18 o 16 7 0 13.80 136.55 106.81 o -9 8 0 431.52 437.84 52.15 o -8 8 0 49.39 84.40 81.50 o -7 8 0 2901.54 3076.70 194.49 o -6 8 0 674.32 634.65 56.98 o -5 8 0 9531.46 9422.07 290.48 o -4 8 0 9884.45 8986.15 277.93 o -3 8 0 461.96 514.52 40.56 o -2 8 0 531.74 571.50 40.37 o -1 8 0 227.06 240.07 31.87 o 0 8 0 100.23 89.68 44.99 o 1 8 0 1768.32 1904.35 112.02 o 2 8 0 83.45 -17.77 55.04 o 3 8 0 13596.60 13811.33 268.85 o 4 8 0 7004.20 7026.18 192.37 o 5 8 0 480.78 434.56 37.66 o 6 8 0 6953.10 7874.26 216.12 o 7 8 0 684.17 662.85 51.95 o 8 8 0 43.26 87.11 73.97 o 9 8 0 462.90 501.58 45.97 o 10 8 0 263.76 244.13 41.33 o 11 8 0 123.55 123.80 91.93 o 12 8 0 5143.76 5248.15 236.59 o 13 8 0 327.48 354.22 51.18 o 14 8 0 4614.95 4586.85 239.49 o 15 8 0 298.56 259.00 60.84 o 16 8 0 1041.22 812.15 84.21 o -8 9 0 2486.60 2347.60 160.11 o -7 9 0 831.33 780.47 59.87 o -6 9 0 38.94 87.30 39.01 o -5 9 0 1316.33 1452.59 112.79 o -4 9 0 209.67 0.00 89.81 o -3 9 0 1053.06 1170.61 93.87 o -2 9 0 75.38 113.76 70.88 o -1 9 0 120.84 29.74 69.53 o 0 9 0 329.47 330.77 25.23 o 1 9 0 2285.41 2482.41 136.94 o 2 9 0 6580.94 6758.88 206.66 o 3 9 0 2865.50 2615.87 138.67 o 4 9 0 2394.88 2457.88 127.28 o 5 9 0 5330.95 5113.53 190.82 o 6 9 0 1954.69 2562.75 139.06 o 7 9 0 757.94 952.37 71.65 o 8 9 0 1130.21 1095.67 84.79 o 9 9 0 53.39 -31.29 92.32 o 10 9 0 611.03 687.38 50.60 o 11 9 0 109.25 179.23 44.61 o 12 9 0 1736.92 1693.44 121.87 o 13 9 0 3973.12 4115.39 210.52 o 14 9 0 890.92 821.42 77.45 o 15 9 0 970.93 1155.16 95.02 o 16 9 0 242.33 304.00 62.00 o -7 10 0 1403.48 1623.52 142.15 o -6 10 0 284.77 297.24 46.35 o -5 10 0 6.17 9.08 70.11 o -4 10 0 153.82 94.64 42.88 o -3 10 0 60.38 -22.98 78.41 o -2 10 0 1876.53 1745.59 118.78 o -1 10 0 137.30 96.96 36.50 o 0 10 0 2.76 48.39 27.02 o 1 10 0 918.24 955.26 81.70 o 2 10 0 5558.71 5703.57 202.60 o 3 10 0 3279.80 3029.76 158.95 o 4 10 0 3306.42 3096.01 155.48 o 5 10 0 73.43 63.16 65.67 o 6 10 0 291.27 272.90 40.37 o 7 10 0 593.85 668.84 45.77 o 8 10 0 119.15 103.52 86.33 o 9 10 0 384.28 422.20 48.48 o 10 10 0 208.78 222.30 43.46 o 11 10 0 3645.51 3591.02 194.88 o 12 10 0 2487.92 2298.35 180.01 o 13 10 0 44.55 17.38 48.48 o 14 10 0 24.66 120.52 101.78 o 15 10 0 851.77 832.23 70.69 o 16 10 0 0.27 109.70 106.42 o -6 11 0 198.61 183.29 50.60 o -5 11 0 217.87 277.15 48.48 o -4 11 0 16.24 -27.23 75.52 o -3 11 0 207.63 216.89 42.30 o -2 11 0 79.97 32.45 78.61 o -1 11 0 1202.84 1038.89 91.16 o 0 11 0 9619.51 9488.86 203.35 o 1 11 0 1292.73 1298.86 108.35 o 2 11 0 296.73 238.14 40.37 o 3 11 0 2973.81 3197.02 166.29 o 4 11 0 657.85 638.32 49.83 o 5 11 0 1376.33 1393.69 105.65 o 6 11 0 882.51 839.38 68.56 o 7 11 0 358.75 331.81 44.61 o 8 11 0 688.77 775.45 52.34 o 9 11 0 4342.43 4209.45 218.05 o 10 11 0 583.85 455.42 50.80 o 11 11 0 2680.02 2635.95 185.80 o 12 11 0 174.94 188.50 48.67 o 13 11 0 1675.11 1649.98 110.28 o 14 11 0 287.72 215.35 54.66 o 15 11 0 527.92 532.10 60.65 o -5 12 0 7.01 54.47 102.75 o -4 12 0 311.69 281.40 54.47 o -3 12 0 233.63 123.42 93.48 o -2 12 0 47.17 45.19 79.19 o -1 12 0 1264.36 1243.62 86.33 o 0 12 0 465.10 398.40 40.46 o 1 12 0 725.03 714.61 55.43 o 2 12 0 1942.11 1789.62 121.87 o 3 12 0 3549.44 3545.44 191.98 o 4 12 0 160.51 220.95 35.54 o 5 12 0 1043.05 1258.10 100.05 o 6 12 0 8.99 74.36 74.36 o 7 12 0 212.24 248.96 39.98 o 8 12 0 569.17 651.07 60.07 o 9 12 0 60.63 39.98 82.86 o 10 12 0 448.69 498.49 52.92 o 11 12 0 664.97 720.79 61.03 o 12 12 0 925.85 918.57 75.71 o 13 12 0 1104.76 968.20 94.06 o 14 12 0 12.23 101.98 119.17 o 15 12 0 319.45 201.64 64.70 o -3 13 0 101.36 62.96 85.17 o -2 13 0 20.32 100.24 87.30 o -1 13 0 1250.89 1276.84 90.39 o 0 13 0 237.76 197.92 32.89 o 1 13 0 5036.37 5030.87 239.88 o 2 13 0 973.80 990.61 73.59 o 3 13 0 84.35 101.01 84.98 o 4 13 0 1724.11 2045.53 149.30 o 5 13 0 229.32 131.53 86.91 o 6 13 0 1.38 84.98 74.17 o 7 13 0 0.79 -16.80 78.99 o 8 13 0 692.38 625.58 55.62 o 9 13 0 1272.13 1465.53 113.18 o 10 13 0 183.86 202.02 47.90 o 11 13 0 5.32 -47.90 94.25 o 12 13 0 1078.91 1262.55 98.89 o 13 13 0 21.44 -103.14 105.26 o 14 13 0 442.73 445.38 62.00 o -1 14 0 124.52 95.22 91.55 o 0 14 0 706.04 756.41 48.29 o 1 14 0 724.84 636.78 57.75 o 2 14 0 1413.77 1341.35 82.28 o 3 14 0 110.23 0.00 99.85 o 4 14 0 58.81 69.34 42.30 o 5 14 0 407.27 372.37 47.71 o 6 14 0 355.16 388.21 50.60 o 7 14 0 276.76 256.10 49.06 o 8 14 0 228.83 244.13 48.67 o 9 14 0 236.52 194.10 48.86 o 10 14 0 27.88 -10.04 96.76 o 11 14 0 754.39 794.38 64.51 o 12 14 0 146.08 52.53 128.44 o 13 14 0 786.18 848.65 71.27 o 1 15 0 155.32 32.25 106.61 o 2 15 0 1369.25 1457.81 119.17 o 3 15 0 20.12 62.00 91.35 o 4 15 0 26.05 91.55 91.55 o 5 15 0 4.43 110.67 88.26 o 6 15 0 207.73 82.66 105.45 o 7 15 0 3.90 82.28 95.41 o 8 15 0 1180.17 1292.48 111.05 o 9 15 0 4.86 -51.76 107.77 o 10 15 0 844.26 961.06 105.45 o 11 15 0 46.52 -44.42 122.64 o -10 -15 1 365.88 467.78 60.45 o -9 -15 1 1213.74 1467.08 119.75 o -8 -15 1 1097.96 1133.14 82.86 o -7 -15 1 324.14 333.55 50.99 o -6 -15 1 729.52 795.54 62.96 o -5 -15 1 0.62 -102.75 102.75 o -4 -15 1 37.30 73.78 93.67 o -3 -15 1 18.30 42.88 93.48 o -12 -14 1 350.63 205.31 129.98 o -11 -14 1 394.68 306.12 57.75 o -10 -14 1 119.75 168.61 50.02 o -9 -14 1 1335.96 1356.22 78.61 o -8 -14 1 277.49 86.72 98.69 o -7 -14 1 1000.16 951.59 86.14 o -6 -14 1 39.75 78.03 83.82 o -5 -14 1 485.22 405.40 48.28 o -4 -14 1 192.63 9.66 99.85 o -3 -14 1 1909.13 2052.48 152.00 o -2 -14 1 190.70 116.27 49.64 o -1 -14 1 399.30 323.89 53.69 o 0 -14 1 19.50 -41.59 64.67 o -13 -13 1 311.02 307.48 57.36 o -12 -13 1 0.63 50.41 95.22 o -11 -13 1 400.07 216.70 133.65 o -10 -13 1 498.85 532.48 57.75 o -9 -13 1 196.91 126.12 106.61 o -8 -13 1 143.75 189.66 43.46 o -7 -13 1 76.94 145.24 40.95 o -6 -13 1 217.98 150.26 96.38 o -5 -13 1 737.01 737.21 58.71 o -4 -13 1 147.04 143.50 39.59 o -3 -13 1 44.41 122.64 89.42 o -2 -13 1 1505.36 1472.68 100.05 o -1 -13 1 1534.52 1655.78 132.88 o 0 -13 1 183.15 208.47 32.09 o 1 -13 1 2209.31 1963.06 154.12 o 2 -13 1 99.25 134.81 99.08 o -14 -12 1 335.98 314.62 56.01 o -13 -12 1 1328.17 1249.22 88.07 o -12 -12 1 0.37 -18.93 94.44 o -11 -12 1 1142.62 1272.78 103.52 o -10 -12 1 350.59 297.63 52.92 o -9 -12 1 336.60 371.60 49.44 o -8 -12 1 2691.75 2584.19 172.09 o -7 -12 1 2036.39 1955.14 129.79 o -6 -12 1 92.44 54.08 86.91 o -5 -12 1 1329.17 1334.78 113.57 o -4 -12 1 131.66 179.81 41.33 o -3 -12 1 2623.74 2568.55 159.73 o -2 -12 1 3395.18 3306.14 198.16 o -1 -12 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