#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180990 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207062.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_2207062_Fobs loop_ _publ_author_name 'Zhang, Jun-Hong' 'Zhang, Ru-Fen' 'Ma, Chun-Lin' 'Wang, Da-Qi' _publ_section_title ; Dibutylbis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)tin(IV) ; _journal_coeditor_code SG6028 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2075 _journal_page_last m2077 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.549 _cell_angle_beta 82.877 _cell_angle_gamma 68.646 _cell_length_a 9.3861 _cell_length_b 10.0585 _cell_length_c 13.5608 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file sg6028Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041218c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.86 _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 1 0 0 1698.16 1994.63 25.26 o 2 0 0 267.61 290.74 14.11 o 3 0 0 2219.72 2511.71 52.83 o 4 0 0 73.79 48.08 8.68 o 5 0 0 1.02 -2.81 4.22 o 6 0 0 286.74 266.64 18.68 o 7 0 0 186.55 204.26 18.45 o 8 0 0 246.07 257.19 22.83 o 9 0 0 254.82 286.81 25.25 o 10 0 0 383.56 465.83 43.78 o -10 1 0 47.02 41.67 21.97 o -9 1 0 3.51 9.85 13.45 o -8 1 0 216.22 217.24 21.81 o -7 1 0 1320.46 1324.12 47.83 o -6 1 0 1380.55 1425.87 46.18 o -5 1 0 1170.11 1299.74 40.32 o -4 1 0 1766.82 2044.40 50.48 o -3 1 0 3237.74 3456.90 69.86 o -2 1 0 2904.66 2871.27 56.81 o -1 1 0 595.78 740.84 18.92 o 0 1 0 1382.85 1510.42 30.56 o 1 1 0 2728.37 3070.70 55.95 o 3 1 0 2505.16 2410.05 50.95 o 4 1 0 11074.86 11167.72 195.13 o 5 1 0 1720.62 1654.82 30.76 o 6 1 0 1720.20 1669.16 53.73 o 7 1 0 509.80 452.38 25.95 o 8 1 0 2.94 -8.28 8.99 o 9 1 0 8.71 -5.63 9.62 o -9 2 0 228.07 226.38 34.00 o -8 2 0 174.83 176.44 18.47 o -7 2 0 206.45 217.65 22.12 o -6 2 0 287.17 322.30 22.75 o -5 2 0 1011.72 1028.49 37.35 o -4 2 0 1776.73 1786.44 48.37 o -3 2 0 6570.19 6943.42 129.49 o -2 2 0 10583.51 10921.63 189.43 o -1 2 0 7195.11 7293.77 90.86 o 0 2 0 7208.71 7719.24 149.96 o 1 2 0 667.59 733.17 14.78 o 2 2 0 5626.56 5996.27 79.40 o 3 2 0 80.89 98.81 8.13 o 4 2 0 643.36 595.20 22.83 o 5 2 0 944.73 1011.22 33.92 o 6 2 0 144.41 138.52 14.07 o 7 2 0 2125.97 2142.18 41.84 o 8 2 0 580.13 613.62 22.13 o 9 2 0 1287.52 1398.36 54.08 o 10 2 0 47.38 37.84 15.24 o -9 3 0 352.13 419.86 41.67 o -8 3 0 121.16 102.48 24.16 o -7 3 0 222.85 239.14 18.41 o -6 3 0 479.58 460.29 32.95 o -5 3 0 827.48 891.44 27.49 o -4 3 0 246.52 250.08 13.60 o -3 3 0 48.46 52.59 11.10 o -2 3 0 3626.49 3944.71 58.82 o -1 3 0 1138.18 1157.24 29.73 o 0 3 0 3668.57 3763.81 51.92 o 1 3 0 6069.98 6183.64 63.58 o 2 3 0 195.43 154.09 4.99 o 3 3 0 4520.03 4451.50 60.05 o 4 3 0 608.33 641.79 24.86 o 5 3 0 2775.31 2703.49 65.49 o 6 3 0 11.36 11.88 6.96 o 7 3 0 283.16 240.93 20.56 o 8 3 0 1327.20 1298.86 33.42 o 9 3 0 637.35 676.78 25.80 o 10 3 0 329.50 306.13 18.97 o -8 4 0 47.32 39.16 18.68 o -7 4 0 49.18 31.89 17.74 o -6 4 0 89.01 138.29 22.98 o -5 4 0 2797.72 2958.13 58.81 o -4 4 0 1902.89 1982.04 43.16 o -3 4 0 2082.95 2187.66 49.04 o -2 4 0 2991.82 3107.75 51.94 o -1 4 0 172.61 143.88 8.94 o 0 4 0 197.89 203.96 9.16 o 1 4 0 4389.92 4498.66 61.72 o 2 4 0 916.78 978.04 16.01 o 3 4 0 2243.97 2196.60 28.35 o 4 4 0 11.27 8.55 4.53 o 5 4 0 5752.30 5582.06 79.01 o 6 4 0 1079.77 1124.77 40.56 o 7 4 0 1947.33 1845.12 58.61 o 8 4 0 247.56 253.04 22.36 o 9 4 0 30.61 15.09 12.51 o 10 4 0 1.77 6.72 8.68 o 11 4 0 4.80 -13.53 13.76 o -7 5 0 250.20 238.58 31.81 o -6 5 0 27.20 25.17 11.76 o -5 5 0 206.18 239.61 17.43 o -4 5 0 284.67 271.25 17.24 o -3 5 0 445.57 434.99 18.85 o -2 5 0 975.33 1032.88 27.29 o -1 5 0 3012.04 2986.54 50.63 o 0 5 0 1480.40 1501.44 51.03 o 1 5 0 2531.60 2558.24 41.99 o 2 5 0 536.50 546.50 12.54 o 3 5 0 2971.59 2924.95 37.13 o 4 5 0 2035.73 1962.07 35.96 o 5 5 0 429.69 407.33 14.86 o 6 5 0 958.80 921.96 24.09 o 7 5 0 2809.03 2685.66 49.02 o 8 5 0 376.55 405.01 27.91 o 9 5 0 532.19 511.24 33.38 o 10 5 0 105.37 85.84 20.25 o 11 5 0 45.45 52.69 14.49 o -6 6 0 431.39 486.39 37.53 o -5 6 0 27.37 26.77 14.89 o -4 6 0 2370.58 2212.56 119.02 o -3 6 0 39.91 37.31 9.26 o -2 6 0 187.20 158.09 12.70 o -1 6 0 1658.31 1644.65 36.37 o 0 6 0 538.17 519.10 18.31 o 1 6 0 190.68 180.86 12.23 o 2 6 0 1046.56 1069.90 37.94 o 3 6 0 1661.80 1666.94 26.36 o 4 6 0 1466.57 1440.08 24.08 o 5 6 0 1947.34 1854.03 78.46 o 6 6 0 279.92 260.14 13.05 o 7 6 0 345.05 332.62 25.01 o 8 6 0 1.92 -8.21 8.67 o 9 6 0 107.12 88.65 18.76 o 10 6 0 151.26 118.98 21.89 o -6 7 0 8.39 0.00 16.57 o -5 7 0 222.84 245.35 18.24 o -4 7 0 629.35 657.20 46.32 o -3 7 0 332.14 359.94 19.75 o -2 7 0 64.31 44.30 14.58 o -1 7 0 1.03 -0.44 5.77 o 0 7 0 1604.89 1631.34 45.60 o 1 7 0 885.19 872.74 29.70 o 2 7 0 624.65 614.35 32.83 o 3 7 0 327.89 302.37 23.30 o 4 7 0 1252.16 1287.38 32.08 o 5 7 0 956.46 990.50 27.74 o 6 7 0 1680.30 1736.97 61.27 o 7 7 0 52.64 40.57 12.82 o 8 7 0 644.66 634.91 37.68 o 9 7 0 0.25 1.09 11.41 o 10 7 0 30.90 35.57 15.01 o -4 8 0 24.20 27.52 15.95 o -3 8 0 1.29 5.63 12.59 o -2 8 0 253.69 248.66 25.25 o -1 8 0 412.74 391.95 29.39 o 0 8 0 527.41 569.17 34.70 o 1 8 0 998.77 1015.36 46.34 o 2 8 0 230.26 299.55 25.87 o 3 8 0 1018.06 1014.50 45.87 o 4 8 0 19.13 4.65 6.99 o 5 8 0 144.56 139.93 21.03 o 6 8 0 1.41 7.90 11.65 o 7 8 0 81.19 72.78 16.81 o 8 8 0 458.33 463.79 34.00 o 9 8 0 116.36 84.66 20.09 o 10 8 0 116.61 111.01 22.90 o -3 9 0 110.72 127.26 24.70 o -2 9 0 19.79 34.79 16.34 o -1 9 0 344.65 362.33 30.95 o 0 9 0 3.28 -6.02 10.63 o 1 9 0 25.73 27.52 15.32 o 2 9 0 907.15 1004.03 49.00 o 3 9 0 309.67 310.89 27.75 o 4 9 0 967.91 1030.83 50.09 o 5 9 0 634.29 589.73 37.84 o 6 9 0 352.94 401.03 32.28 o 7 9 0 22.55 20.09 13.29 o 8 9 0 1.02 9.69 12.27 o 9 9 0 10.43 6.96 13.45 o -2 10 0 96.26 102.25 23.84 o -1 10 0 292.48 321.99 31.74 o 0 10 0 227.21 266.72 27.91 o 1 10 0 228.64 264.14 27.67 o 2 10 0 43.95 43.54 17.59 o 3 10 0 111.17 89.43 20.79 o 4 10 0 10.58 5.47 12.35 o 5 10 0 154.42 174.40 27.52 o 6 10 0 145.63 160.80 26.42 o 7 10 0 43.36 56.52 18.92 o 8 10 0 110.91 129.68 26.34 o 1 11 0 136.82 197.07 30.88 o 2 11 0 172.70 263.99 34.63 o 3 11 0 439.95 445.19 36.27 o 4 11 0 61.36 42.06 17.82 o 5 11 0 16.39 -10.86 11.88 o 6 11 0 25.02 22.75 17.20 o 7 11 0 14.04 17.98 15.48 o -6 -11 1 44.37 36.74 17.90 o -5 -11 1 101.02 137.27 25.64 o -4 -11 1 41.49 46.98 18.14 o -3 -11 1 1.49 -10.78 12.82 o -2 -11 1 55.22 49.48 18.29 o -1 -11 1 83.56 86.46 22.75 o -8 -10 1 1.56 -11.57 11.57 o -7 -10 1 73.52 79.42 21.11 o -6 -10 1 382.83 386.09 34.16 o -5 -10 1 322.18 359.44 32.52 o -4 -10 1 298.46 301.04 29.31 o -3 -10 1 147.07 155.72 25.80 o -2 -10 1 111.54 169.95 26.19 o -1 -10 1 4.08 10.63 15.40 o 0 -10 1 51.66 64.26 18.68 o 1 -10 1 32.81 48.62 18.84 o -9 -9 1 161.15 121.09 24.16 o -8 -9 1 90.44 107.48 22.28 o -7 -9 1 16.74 5.47 12.43 o -6 -9 1 0.47 7.74 12.66 o -5 -9 1 69.07 60.27 16.73 o -4 -9 1 18.88 13.60 13.29 o -3 -9 1 398.40 341.53 28.69 o -2 -9 1 466.70 504.91 34.70 o -1 -9 1 704.02 774.29 42.76 o 0 -9 1 449.94 467.47 33.77 o 1 -9 1 35.90 37.52 17.12 o 2 -9 1 205.02 253.12 30.25 o 3 -9 1 4.59 0.70 13.76 o -10 -8 1 14.59 -4.92 14.23 o -9 -8 1 10.48 -3.83 11.26 o -8 -8 1 344.71 352.09 31.03 o -7 -8 1 309.36 332.70 28.92 o -6 -8 1 1042.65 1080.85 50.01 o -5 -8 1 540.77 505.54 33.69 o -4 -8 1 392.19 348.96 27.52 o -3 -8 1 6.52 -3.28 8.68 o -2 -8 1 0.92 -5.39 7.97 o -1 -8 1 753.07 769.45 39.95 o 0 -8 1 0.57 18.37 12.27 o 1 -8 1 436.43 437.06 30.88 o 2 -8 1 31.61 36.90 15.24 o 3 -8 1 650.14 629.96 27.26 o 4 -8 1 269.13 264.22 27.12 o -10 -7 1 119.38 139.30 24.39 o -9 -7 1 1.27 -11.57 11.57 o -8 -7 1 1.04 4.30 12.66 o -7 -7 1 48.86 30.33 12.12 o -6 -7 1 399.90 392.27 28.22 o -5 -7 1 390.29 383.36 27.52 o -4 -7 1 2454.57 2537.72 48.35 o -3 -7 1 451.86 457.70 28.30 o -2 -7 1 589.39 577.95 19.57 o -1 -7 1 357.03 379.98 16.49 o 0 -7 1 515.20 514.42 20.14 o 1 -7 1 307.05 258.85 22.55 o 2 -7 1 28.63 8.37 7.23 o 3 -7 1 288.43 265.64 32.17 o 4 -7 1 427.06 420.08 22.38 o 5 -7 1 38.61 29.24 15.01 o -10 -6 1 146.03 149.46 24.23 o -9 -6 1 171.90 129.84 21.73 o -8 -6 1 1019.10 911.35 44.62 o -7 -6 1 457.29 475.68 30.88 o -6 -6 1 845.09 885.72 40.40 o -5 -6 1 271.11 230.77 11.83 o -4 -6 1 250.09 222.05 9.72 o -3 -6 1 431.49 426.46 15.51 o -2 -6 1 552.57 523.78 19.23 o -1 -6 1 762.76 784.60 29.65 o 0 -6 1 2058.10 2029.88 48.49 o 1 -6 1 1216.62 1227.55 31.10 o 2 -6 1 706.43 720.51 24.30 o 3 -6 1 34.32 15.20 9.65 o 4 -6 1 116.10 162.00 26.31 o 5 -6 1 152.87 191.75 41.82 o 6 -6 1 79.26 47.14 19.93 o -10 -5 1 25.08 19.07 14.15 o -9 -5 1 114.66 135.87 21.97 o -8 -5 1 816.78 809.21 41.26 o -7 -5 1 897.26 860.86 39.62 o -6 -5 1 1612.53 1443.57 30.76 o -5 -5 1 2636.46 2545.89 71.11 o -4 -5 1 334.54 348.00 10.45 o -3 -5 1 1696.72 1628.81 25.06 o -2 -5 1 333.39 265.20 11.96 o -1 -5 1 354.23 308.99 12.39 o 0 -5 1 237.57 205.21 10.83 o 1 -5 1 554.19 553.89 18.57 o 2 -5 1 1129.25 1061.11 49.62 o 3 -5 1 1668.89 1640.86 37.99 o 4 -5 1 2411.55 2409.21 51.11 o 5 -5 1 578.00 552.52 36.19 o 6 -5 1 16.75 13.29 13.60 o 7 -5 1 5.39 -3.99 14.31 o -10 -4 1 383.15 434.51 24.58 o -9 -4 1 873.39 958.47 44.07 o -8 -4 1 468.29 441.44 29.16 o -7 -4 1 8.14 -0.23 8.99 o -6 -4 1 734.97 662.96 19.28 o -5 -4 1 937.46 932.51 21.70 o -4 -4 1 1090.12 1133.09 20.03 o -3 -4 1 2145.65 2161.58 35.71 o -2 -4 1 3254.76 3306.68 49.23 o -1 -4 1 8886.17 8940.56 112.81 o 0 -4 1 99.62 105.29 7.24 o 1 -4 1 5062.77 4843.74 69.96 o 2 -4 1 133.83 128.31 12.19 o 3 -4 1 637.67 617.55 20.79 o 4 -4 1 1216.56 1221.37 37.63 o 5 -4 1 150.38 134.04 15.01 o 6 -4 1 489.71 542.83 23.92 o 7 -4 1 274.41 264.77 32.44 o 8 -4 1 178.69 189.26 32.60 o -10 -3 1 163.86 173.21 17.93 o -9 -3 1 494.56 508.83 23.33 o -8 -3 1 447.83 469.31 20.33 o -7 -3 1 626.74 589.96 30.88 o -6 -3 1 171.53 141.18 17.12 o -5 -3 1 2201.32 2075.03 56.58 o -4 -3 1 2660.43 2628.96 40.42 o -3 -3 1 74.14 77.48 4.17 o -2 -3 1 1420.41 1466.60 19.93 o -1 -3 1 3418.83 3546.07 49.37 o 0 -3 1 408.16 419.05 16.18 o 1 -3 1 10377.55 10270.70 143.24 o 2 -3 1 9213.92 8851.07 114.49 o 3 -3 1 1717.44 1656.95 33.73 o 4 -3 1 183.77 201.47 12.03 o 5 -3 1 40.91 43.51 8.64 o 6 -3 1 9.20 15.97 7.81 o 7 -3 1 99.29 85.21 19.94 o 8 -3 1 47.08 35.18 18.29 o 9 -3 1 33.51 24.23 21.18 o -10 -2 1 122.28 141.41 22.75 o -9 -2 1 0.56 4.46 11.26 o -8 -2 1 0.28 -5.92 5.92 o -7 -2 1 1822.02 1842.71 39.04 o -6 -2 1 167.76 132.26 14.46 o -5 -2 1 9394.87 9886.42 182.86 o -4 -2 1 82.30 83.17 10.55 o -3 -2 1 4237.85 3999.55 80.49 o -2 -2 1 5513.26 6109.56 61.53 o -1 -2 1 13013.74 13632.25 159.63 o 0 -2 1 10196.10 10537.09 125.72 o 1 -2 1 294.27 225.50 8.21 o 2 -2 1 1385.08 1368.97 25.67 o 3 -2 1 7408.97 7930.90 103.87 o 4 -2 1 61.13 56.41 7.13 o 5 -2 1 1042.97 1054.48 27.91 o 6 -2 1 2205.23 2219.62 47.15 o 7 -2 1 399.98 427.17 41.36 o 8 -2 1 271.54 240.61 33.38 o 9 -2 1 10.42 -8.36 15.01 o -10 -1 1 430.22 475.44 34.08 o -9 -1 1 12.00 6.41 12.12 o -8 -1 1 620.36 631.08 33.77 o -7 -1 1 139.67 165.88 17.67 o -6 -1 1 279.51 249.39 12.70 o -5 -1 1 87.68 102.79 8.43 o -4 -1 1 0.18 0.92 2.87 o -3 -1 1 372.82 374.36 15.95 o -2 -1 1 5695.60 5427.30 84.09 o -1 -1 1 21183.38 19502.46 587.82 o 0 -1 1 22618.34 23398.58 329.00 o 1 -1 1 3778.23 3739.44 109.17 o 2 -1 1 223.24 223.84 18.02 o 3 -1 1 0.77 1.99 2.59 o 4 -1 1 0.21 -3.19 3.19 o 5 -1 1 66.62 75.20 10.94 o 6 -1 1 1.73 11.18 6.59 o 7 -1 1 645.15 687.11 25.21 o 8 -1 1 12.70 -10.47 10.47 o 9 -1 1 606.83 693.39 47.53 o 10 -1 1 152.19 204.89 34.47 o -9 0 1 388.24 386.64 30.17 o -8 0 1 520.17 545.01 32.20 o -7 0 1 2242.04 2292.75 66.11 o -6 0 1 630.17 589.96 28.14 o -5 0 1 41.97 34.00 8.13 o -4 0 1 8054.50 8571.53 156.84 o -3 0 1 3058.45 3176.14 46.85 o -2 0 1 1053.19 1242.85 20.36 o -1 0 1 303.38 238.43 6.21 o 1 0 1 12.92 18.29 2.81 o 2 0 1 25727.22 25568.60 424.26 o 3 0 1 1106.39 1195.25 29.15 o 4 0 1 15279.09 16481.07 277.66 o 5 0 1 26.19 21.11 6.33 o 6 0 1 2537.40 2468.89 62.05 o 7 0 1 2.57 7.74 8.36 o 8 0 1 63.80 83.80 16.81 o 9 0 1 64.57 69.10 21.26 o 10 0 1 142.74 166.66 31.42 o -9 1 1 138.05 121.48 22.44 o -8 1 1 3.18 -7.27 10.71 o -7 1 1 156.09 164.48 20.64 o -6 1 1 14.98 4.85 8.52 o -5 1 1 67.37 85.91 12.43 o -4 1 1 1898.15 1878.49 49.23 o -3 1 1 11417.79 12040.62 209.04 o -2 1 1 15407.98 16447.78 274.22 o -1 1 1 2117.47 2334.63 46.34 o 0 1 1 21026.10 19012.58 469.31 o 1 1 1 4.82 37.62 12.39 o 2 1 1 2088.00 2215.93 43.14 o 3 1 1 4322.90 4225.24 78.46 o 4 1 1 1478.85 1510.58 37.67 o 5 1 1 36.56 46.92 15.63 o 6 1 1 673.67 742.60 20.91 o 7 1 1 980.60 1073.97 39.15 o 8 1 1 1382.57 1441.49 50.25 o 10 1 1 245.51 325.35 40.81 o -9 2 1 93.06 110.93 27.28 o -8 2 1 134.75 119.60 20.56 o -7 2 1 326.05 358.58 26.50 o -6 2 1 314.00 313.39 23.45 o -5 2 1 2992.88 2964.58 74.32 o -4 2 1 94.07 98.18 12.67 o -3 2 1 284.47 287.99 16.42 o -2 2 1 5239.55 5098.76 97.84 o -1 2 1 673.52 617.95 20.72 o 0 2 1 13039.09 12965.28 153.74 o 1 2 1 9551.57 9929.25 165.20 o 2 2 1 4130.41 4344.72 56.14 o 3 2 1 161.48 167.60 9.77 o 4 2 1 2695.25 2595.88 57.13 o 5 2 1 3684.88 3648.20 77.99 o 6 2 1 243.52 208.57 15.95 o 7 2 1 168.82 181.53 11.31 o 8 2 1 1391.56 1302.64 32.20 o 9 2 1 535.82 517.10 31.66 o -9 3 1 0.01 7.27 17.59 o -8 3 1 32.68 13.70 12.66 o -7 3 1 1.01 -5.25 7.38 o -6 3 1 683.45 721.22 35.72 o -5 3 1 3605.29 3710.72 89.87 o -4 3 1 2886.91 2760.07 69.94 o -3 3 1 2056.97 2240.86 57.75 o -2 3 1 1489.45 1599.74 44.23 o -1 3 1 439.11 447.92 26.93 o 0 3 1 930.81 1020.57 19.06 o 1 3 1 1282.78 1324.26 24.45 o 2 3 1 4290.35 4246.64 57.52 o 3 3 1 20.08 14.38 3.09 o 4 3 1 1730.48 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