#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180958 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/38/2203802.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_2203802_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; 2,5-Bis[(cyclopentyldiphenylstannyl)sulfanyl]-1,3,4-thiadiazole ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m715 _journal_page_last m716 _journal_volume 60 _journal_year 2004 _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 108.883 _cell_angle_gamma 90.000 _cell_length_a 9.9684 _cell_length_b 18.3807 _cell_length_c 10.2152 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file su6096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.16 _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 1 -21 0 162.47 148.30 39.91 o 2 -21 0 62.28 78.77 38.04 o 3 -21 0 160.13 148.00 43.34 o 0 -20 0 84.99 84.81 34.54 o 1 -20 0 92.34 72.21 37.67 o 2 -20 0 288.61 328.89 44.61 o 3 -20 0 70.42 126.44 38.04 o 4 -20 0 254.49 283.76 48.86 o 1 -19 0 267.30 280.48 41.03 o 2 -19 0 286.09 322.33 41.03 o 3 -19 0 31.64 48.49 30.14 o 4 -19 0 81.92 99.81 35.28 o 5 -19 0 397.12 434.52 51.77 o 0 -18 0 290.38 297.63 35.58 o 1 -18 0 407.58 362.98 43.49 o 2 -18 0 799.45 815.03 51.84 o 3 -18 0 89.45 98.09 32.67 o 4 -18 0 422.26 489.34 44.83 o 5 -18 0 67.62 46.62 37.82 o 6 -18 0 302.11 330.76 46.85 o 1 -17 0 368.64 304.20 39.01 o 2 -17 0 133.50 131.88 34.09 o 3 -17 0 1046.64 1113.11 56.39 o 4 -17 0 395.09 369.32 41.47 o 5 -17 0 115.47 76.46 37.07 o 6 -17 0 15.20 20.66 32.67 o 7 -17 0 75.99 148.22 37.30 o 0 -16 0 1400.17 1328.47 56.62 o 1 -16 0 475.40 511.05 36.78 o 2 -16 0 49.50 47.52 27.67 o 3 -16 0 16.99 7.91 26.26 o 4 -16 0 281.96 303.08 36.40 o 5 -16 0 218.76 230.35 39.01 o 6 -16 0 726.94 732.45 55.05 o 7 -16 0 140.34 85.49 44.31 o 1 -15 0 257.97 271.23 31.11 o 2 -15 0 175.93 147.55 33.05 o 3 -15 0 3088.53 3025.21 79.44 o 4 -15 0 864.13 888.95 49.83 o 5 -15 0 303.48 342.32 37.52 o 6 -15 0 15.76 -1.86 30.66 o 7 -15 0 185.46 134.05 39.16 o 8 -15 0 26.91 44.61 37.22 o 0 -14 0 1290.50 1331.75 51.32 o 1 -14 0 1043.50 1087.37 45.43 o 2 -14 0 829.27 789.96 43.79 o 3 -14 0 130.60 84.96 30.81 o 4 -14 0 868.19 877.24 47.96 o 5 -14 0 181.37 221.70 33.19 o 6 -14 0 812.61 914.46 52.52 o 7 -14 0 226.96 260.56 39.16 o 8 -14 0 156.76 163.96 41.62 o 1 -13 0 1079.10 1134.37 43.27 o 2 -13 0 2583.00 2504.09 64.82 o 3 -13 0 1002.80 1123.18 46.70 o 4 -13 0 174.31 231.17 29.17 o 5 -13 0 1339.81 1323.54 58.63 o 6 -13 0 56.73 47.89 30.73 o 7 -13 0 490.55 488.15 46.10 o 8 -13 0 79.61 85.49 36.63 o 9 -13 0 161.27 176.27 44.31 o 0 -12 0 1010.81 1121.84 40.51 o 1 -12 0 800.20 799.51 36.55 o 2 -12 0 4542.95 4569.78 79.52 o 3 -12 0 424.68 411.77 32.97 o 4 -12 0 2809.59 2801.05 69.30 o 5 -12 0 851.55 899.17 46.40 o 6 -12 0 75.47 120.25 30.88 o 7 -12 0 307.77 328.29 39.46 o 8 -12 0 894.63 1025.98 59.30 o 9 -12 0 61.24 91.08 39.01 o 1 -11 0 2745.47 2552.13 55.72 o 2 -11 0 1628.46 1454.16 45.65 o 3 -11 0 1479.38 1438.27 47.52 o 4 -11 0 1636.85 1677.35 52.66 o 5 -11 0 1675.25 1672.35 57.89 o 6 -11 0 32.61 56.17 27.38 o 7 -11 0 606.34 626.23 48.26 o 8 -11 0 230.56 253.18 43.12 o 9 -11 0 73.43 56.24 37.30 o 0 -10 0 2023.62 1910.23 45.43 o 1 -10 0 1328.89 1314.67 39.31 o 2 -10 0 1763.30 1742.54 46.17 o 3 -10 0 43.73 48.64 18.57 o 4 -10 0 2275.13 2353.40 58.41 o 5 -10 0 555.83 468.98 35.66 o 6 -10 0 1011.09 969.44 47.67 o 7 -10 0 554.75 556.55 43.41 o 8 -10 0 496.23 527.61 45.43 o 9 -10 0 46.40 66.09 36.25 o 1 -9 0 2817.99 2868.19 51.25 o 2 -9 0 2735.68 2882.81 54.08 o 3 -9 0 11509.90 11331.31 109.13 o 4 -9 0 2313.10 2369.52 57.89 o 5 -9 0 2060.37 1992.89 56.32 o 6 -9 0 141.71 117.79 29.47 o 7 -9 0 727.43 744.83 46.25 o 8 -9 0 144.35 184.62 33.27 o 9 -9 0 628.42 664.12 54.23 o 10 -9 0 148.16 243.40 40.73 o 0 -8 0 21557.46 22311.96 127.93 o 1 -8 0 7294.78 7323.69 74.22 o 2 -8 0 1294.40 1398.06 37.30 o 3 -8 0 422.28 438.10 24.84 o 4 -8 0 1875.72 1894.57 49.61 o 5 -8 0 762.56 750.05 37.67 o 6 -8 0 4641.27 4648.85 87.28 o 7 -8 0 566.57 564.46 42.67 o 8 -8 0 33.73 39.46 30.58 o 9 -8 0 54.66 48.41 34.24 o 10 -8 0 112.79 89.74 39.31 o 1 -7 0 4469.77 4500.18 55.42 o 2 -7 0 6447.38 6219.45 67.66 o 3 -7 0 12666.44 12544.46 103.69 o 4 -7 0 924.21 835.69 34.24 o 5 -7 0 1214.37 1281.77 42.89 o 6 -7 0 231.91 275.41 29.99 o 7 -7 0 641.21 647.49 40.36 o 8 -7 0 45.56 83.77 28.12 o 9 -7 0 1224.81 1138.55 63.33 o 10 -7 0 336.79 343.96 47.14 o 0 -6 0 27825.82 27926.06 121.07 o 1 -6 0 349.47 411.77 19.54 o 2 -6 0 6461.67 6389.23 64.23 o 3 -6 0 976.99 984.21 30.36 o 4 -6 0 3115.82 3076.83 54.98 o 5 -6 0 1649.35 1591.27 46.77 o 6 -6 0 2470.77 2403.76 61.47 o 7 -6 0 1261.56 1310.12 51.55 o 8 -6 0 834.20 898.20 49.08 o 9 -6 0 106.98 50.50 37.37 o 10 -6 0 365.56 491.66 46.62 o 1 -5 0 10494.91 10309.66 69.45 o 2 -5 0 2787.90 2719.22 40.28 o 3 -5 0 1096.01 1038.37 29.99 o 4 -5 0 1634.88 1613.64 40.51 o 5 -5 0 2370.17 2397.49 51.99 o 6 -5 0 583.75 579.38 34.91 o 7 -5 0 970.99 1049.85 46.03 o 8 -5 0 374.26 372.23 36.63 o 9 -5 0 389.12 406.10 42.67 o 10 -5 0 103.26 47.96 37.37 o 0 -4 0 20142.54 20816.32 84.37 o 1 -4 0 6816.91 6695.59 51.69 o 2 -4 0 9512.12 9384.97 67.36 o 3 -4 0 423.55 457.42 21.48 o 4 -4 0 4181.38 4226.49 59.15 o 5 -4 0 2158.53 2151.92 48.41 o 6 -4 0 41.32 60.27 21.41 o 7 -4 0 241.13 220.58 30.73 o 8 -4 0 1745.95 1685.18 61.84 o 9 -4 0 118.62 130.39 31.55 o 10 -4 0 421.85 386.33 45.95 o 11 -4 0 57.22 49.08 41.47 o 1 -3 0 8878.23 8868.48 52.59 o 2 -3 0 3866.45 3918.79 42.44 o 3 -3 0 3835.81 4014.42 49.01 o 4 -3 0 3458.98 3633.24 53.86 o 5 -3 0 5084.32 5225.69 71.31 o 6 -3 0 170.25 133.90 24.32 o 7 -3 0 1784.84 1838.10 55.13 o 8 -3 0 424.61 422.81 36.92 o 9 -3 0 297.95 265.48 38.49 o 10 -3 0 99.76 128.30 32.60 o 11 -3 0 472.07 428.92 52.81 o 0 -2 0 10827.63 10551.72 42.52 o 1 -2 0 6056.55 6167.61 39.01 o 2 -2 0 358.12 421.31 17.90 o 3 -2 0 321.14 316.13 18.28 o 4 -2 0 7170.34 7543.67 73.33 o 5 -2 0 2579.69 2557.87 50.43 o 6 -2 0 5238.66 5353.92 78.85 o 7 -2 0 713.65 697.32 37.89 o 8 -2 0 715.40 783.03 42.82 o 9 -2 0 72.78 66.99 32.45 o 10 -2 0 360.06 373.13 40.06 o 11 -2 0 41.76 30.96 34.46 o 1 -1 0 9983.52 10288.25 43.56 o 2 -1 0 27862.26 28246.01 96.82 o 3 -1 0 25539.20 25537.75 111.74 o 4 -1 0 2731.16 2797.47 45.58 o 5 -1 0 827.92 838.60 31.03 o 6 -1 0 236.92 242.81 23.27 o 7 -1 0 956.82 871.05 42.07 o 8 -1 0 736.89 700.37 40.80 o 9 -1 0 1826.23 1809.68 66.84 o 10 -1 0 443.31 465.85 45.43 o 11 -1 0 115.61 177.31 39.46 o 1 0 0 7831.77 8201.60 35.43 o 2 0 0 16837.34 17212.25 72.13 o 3 0 0 11271.94 11043.08 71.61 o 4 0 0 1980.94 2089.19 38.79 o 5 0 0 1962.30 1926.35 42.22 o 6 0 0 6114.50 6048.03 81.31 o 7 0 0 3623.68 3673.37 73.33 o 8 0 0 30.55 59.83 25.21 o 9 0 0 1.14 9.10 28.57 o 10 0 0 494.99 548.20 45.06 o 11 0 0 10.70 46.55 33.19 o -3 -21 1 90.39 120.55 40.95 o -2 -21 1 50.11 -19.02 38.34 o -1 -21 1 153.12 167.17 41.03 o 0 -21 1 210.45 274.00 32.04 o 1 -21 1 52.14 61.32 35.43 o 2 -21 1 14.23 54.08 30.96 o -4 -20 1 452.03 406.62 53.11 o -3 -20 1 377.38 398.79 48.41 o -2 -20 1 119.51 127.04 38.49 o -1 -20 1 33.11 19.54 32.00 o 0 -20 1 297.26 278.80 31.07 o 1 -20 1 26.61 120.62 33.57 o 2 -20 1 266.42 221.03 43.34 o 3 -20 1 279.48 234.75 44.16 o 4 -20 1 28.31 59.90 37.37 o -5 -19 1 15.27 0.00 34.39 o -4 -19 1 15.14 -34.02 34.02 o -3 -19 1 404.88 454.14 45.80 o -2 -19 1 19.03 50.13 32.00 o -1 -19 1 1250.81 1189.79 63.70 o 0 -19 1 274.96 302.63 29.30 o 1 -19 1 126.01 140.39 32.15 o 2 -19 1 63.06 147.92 30.14 o 3 -19 1 72.87 33.72 34.31 o 4 -19 1 19.25 56.39 32.15 o 5 -19 1 206.15 170.30 48.11 o -6 -18 1 46.18 89.51 34.24 o -5 -18 1 135.81 99.66 41.77 o -4 -18 1 445.67 486.51 45.73 o -3 -18 1 532.57 469.58 46.99 o -2 -18 1 456.42 430.56 43.94 o -1 -18 1 92.29 55.95 33.87 o 0 -18 1 166.19 177.67 27.94 o 1 -18 1 22.52 -24.09 30.58 o 2 -18 1 361.30 370.44 43.79 o 3 -18 1 615.68 664.20 51.69 o 4 -18 1 164.78 204.39 35.81 o 5 -18 1 146.96 183.88 37.52 o -7 -17 1 100.90 87.72 38.57 o -6 -17 1 88.48 123.08 38.34 o -5 -17 1 461.03 403.19 44.31 o -4 -17 1 174.78 201.41 35.73 o -3 -17 1 275.46 349.25 39.16 o -2 -17 1 319.01 321.21 36.03 o -1 -17 1 476.39 470.70 41.33 o 0 -17 1 478.41 517.87 29.30 o 1 -17 1 841.18 756.02 51.99 o 2 -17 1 394.48 355.37 40.21 o 3 -17 1 232.23 285.63 37.52 o 4 -17 1 180.73 203.12 37.37 o 5 -17 1 401.80 457.79 46.77 o 6 -17 1 116.83 78.92 39.83 o -7 -16 1 49.88 6.27 39.01 o -6 -16 1 282.40 293.76 42.52 o -5 -16 1 268.63 283.98 36.63 o -4 -16 1 17.06 -3.36 29.32 o -3 -16 1 575.56 644.58 43.79 o -2 -16 1 1731.10 1872.49 63.78 o -1 -16 1 315.81 320.76 35.13 o 0 -16 1 196.67 187.43 22.24 o 1 -16 1 188.82 172.46 33.87 o 2 -16 1 128.27 138.00 28.87 o 3 -16 1 149.32 128.60 34.84 o 4 -16 1 1252.68 1144.59 64.38 o 5 -16 1 471.82 472.71 50.20 o 6 -16 1 123.69 62.59 39.54 o 7 -16 1 55.38 92.65 36.63 o -8 -15 1 136.02 102.20 42.22 o -7 -15 1 36.39 3.95 34.76 o -6 -15 1 78.92 99.14 31.93 o -5 -15 1 687.05 702.76 47.29 o -4 -15 1 749.14 750.28 45.80 o -3 -15 1 607.28 600.72 41.55 o -2 -15 1 602.09 639.50 43.12 o -1 -15 1 43.37 66.02 23.87 o 0 -15 1 507.04 491.62 27.29 o 1 -15 1 1612.84 1547.63 57.07 o 2 -15 1 533.28 614.81 39.01 o 3 -15 1 6.33 28.87 24.99 o 4 -15 1 381.51 367.01 40.21 o 5 -15 1 79.21 89.37 33.42 o 6 -15 1 63.52 72.58 33.19 o 7 -15 1 395.99 449.29 48.71 o -8 -14 1 280.49 276.52 46.70 o -7 -14 1 29.42 54.60 30.81 o -6 -14 1 222.18 228.34 38.57 o -5 -14 1 374.03 333.22 38.79 o -4 -14 1 848.72 746.85 46.77 o -3 -14 1 1240.91 1213.22 52.22 o -2 -14 1 4115.65 4234.17 85.49 o -1 -14 1 295.08 287.71 31.93 o 0 -14 1 1483.22 1460.35 37.68 o 1 -14 1 284.98 300.02 33.27 o 2 -14 1 471.85 432.20 35.36 o 3 -14 1 826.14 805.40 43.56 o 4 -14 1 557.11 535.00 43.79 o 5 -14 1 379.65 390.88 41.33 o 6 -14 1 121.56 39.83 35.36 o 7 -14 1 161.26 233.78 37.75 o 8 -14 1 206.17 242.43 44.91 o -9 -13 1 120.30 107.94 43.56 o -8 -13 1 229.24 135.09 43.27 o -7 -13 1 825.84 873.88 54.98 o -6 -13 1 753.72 802.57 47.37 o -5 -13 1 621.91 615.63 42.74 o -4 -13 1 309.53 274.96 32.30 o -3 -13 1 1894.49 1886.59 59.68 o -2 -13 1 177.86 204.76 26.78 o -1 -13 1 5806.18 5771.96 90.41 o 0 -13 1 1060.70 1029.21 30.27 o 1 -13 1 379.65 407.07 31.11 o 2 -13 1 697.61 741.63 38.57 o 3 -13 1 471.54 533.51 34.91 o 4 -13 1 158.24 169.11 30.36 o 5 -13 1 1127.09 1111.47 54.75 o 6 -13 1 1271.56 1212.84 60.65 o 7 -13 1 100.24 93.09 35.51 o 8 -13 1 77.23 63.18 37.89 o -9 -12 1 305.76 273.02 45.06 o -8 -12 1 25.19 19.02 30.06 o -7 -12 1 72.53 71.61 31.26 o -6 -12 1 423.53 448.24 36.78 o -5 -12 1 8.73 0.00 26.03 o -4 -12 1 3434.12 3431.98 75.04 o -3 -12 1 3890.28 4018.52 77.21 o -2 -12 1 213.89 163.66 25.06 o -1 -12 1 113.06 75.04 23.12 o 0 -12 1 321.24 303.90 20.48 o 1 -12 1 586.34 554.47 33.42 o 2 -12 1 3833.58 3796.30 75.04 o 3 -12 1 3988.59 4008.52 78.62 o 4 -12 1 580.77 546.26 40.65 o 5 -12 1 73.58 102.27 29.61 o 6 -12 1 409.64 424.45 39.46 o 7 -12 1 109.56 124.72 35.36 o 8 -12 1 347.83 259.74 48.19 o 9 -12 1 346.46 344.78 48.71 o -9 -11 1 149.87 193.43 40.80 o -8 -11 1 114.53 116.29 32.90 o -7 -11 1 1992.43 1984.53 70.49 o -6 -11 1 453.19 419.97 38.64 o -5 -11 1 256.36 252.65 31.48 o -4 -11 1 621.31 593.63 35.73 o -3 -11 1 811.75 809.43 37.37 o -2 -11 1 914.67 927.07 36.48 o -1 -11 1 4106.14 4069.54 68.18 o 0 -11 1 3539.44 3607.11 45.63 o 1 -11 1 66.99 83.32 17.90 o 2 -11 1 328.53 298.16 27.45 o 3 -11 1 2466.05 2411.22 60.80 o 4 -11 1 305.03 278.54 34.31 o 5 -11 1 2957.49 2832.31 73.48 o 6 -11 1 870.76 907.75 48.34 o 7 -11 1 55.53 43.04 32.45 o 8 -11 1 43.41 79.00 33.94 o 9 -11 1 174.63 167.84 43.12 o -10 -10 1 307.31 276.97 45.95 o -9 -10 1 219.11 246.84 41.03 o -8 -10 1 367.71 390.36 42.30 o -7 -10 1 219.95 231.54 35.28 o -6 -10 1 974.37 1044.33 49.08 o -5 -10 1 351.55 337.92 31.55 o -4 -10 1 2263.99 2287.16 57.14 o -3 -10 1 2800.13 2648.28 56.77 o -2 -10 1 4076.71 3913.19 66.09 o -1 -10 1 118.63 138.90 19.32 o 0 -10 1 1815.95 1807.39 31.25 o 1 -10 1 235.93 218.41 21.33 o 2 -10 1 2986.41 3035.73 60.65 o 3 -10 1 2130.66 2146.93 54.23 o 4 -10 1 2660.04 2691.77 64.82 o 5 -10 1 250.15 238.63 31.70 o 6 -10 1 810.24 775.86 46.40 o 7 -10 1 66.86 29.54 31.11 o 8 -10 1 473.37 398.64 45.73 o 9 -10 1 277.35 200.81 43.64 o -10 -9 1 2.83 -8.50 38.71 o -9 -9 1 383.59 335.83 48.19 o -8 -9 1 297.68 309.12 38.12 o -7 -9 1 263.41 349.25 33.72 o -6 -9 1 338.90 341.42 32.60 o -5 -9 1 2684.14 2592.33 63.56 o -4 -9 1 3194.38 2968.07 62.06 o -3 -9 1 2135.35 2124.02 48.86 o -2 -9 1 3972.75 3906.33 61.99 o -1 -9 1 1454.11 1553.82 39.39 o 0 -9 1 3320.31 3469.03 39.77 o 1 -9 1 6481.04 6294.05 75.42 o 2 -9 1 2851.57 2877.88 56.69 o 3 -9 1 362.50 369.47 27.08 o 4 -9 1 619.19 590.35 34.02 o 5 -9 1 313.32 270.63 30.88 o 6 -9 1 578.68 595.12 40.58 o 7 -9 1 1323.40 1252.45 60.20 o 8 -9 1 445.30 525.67 44.53 o 9 -9 1 70.07 111.67 34.69 o -10 -8 1 8.85 -36.40 36.40 o -9 -8 1 311.81 333.22 45.20 o -8 -8 1 1194.85 1340.03 58.33 o -7 -8 1 428.92 384.46 36.10 o -6 -8 1 1148.28 1124.30 46.77 o -5 -8 1 3016.90 2905.41 63.41 o -4 -8 1 479.91 488.82 29.47 o -3 -8 1 1248.12 1280.65 37.00 o -2 -8 1 14508.79 14257.01 107.04 o -1 -8 1 6743.62 6831.21 71.98 o 0 -8 1 3885.67 4112.03 40.32 o 1 -8 1 3322.20 3344.55 52.74 o 2 -8 1 576.05 567.74 25.88 o 3 -8 1 1169.06 1187.93 37.15 o 4 -8 1 7894.25 7484.21 94.66 o 5 -8 1 3114.18 3172.91 68.85 o 6 -8 1 160.34 146.58 27.82 o 7 -8 1 289.66 312.63 36.40 o 8 -8 1 37.80 40.80 30.06 o 9 -8 1 23.24 9.62 33.27 o 10 -8 1 439.50 490.09 51.77 o -10 -7 1 86.29 132.63 36.33 o -9 -7 1 613.44 563.04 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