#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214655.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_2214655_Fobs loop_ _publ_author_name 'Zhang, Jun-Hong' 'Ma, Chun-Lin' 'Zhang, Ru-Fen' _publ_section_title ; [\m~2~-2,5-Dimercapto-1,3,4-thiadiazole(2--)-\k^2^N:N]bis(\m~2~-methanolato)-\m~3~-oxido-tris[bis(4-fluorobenzyl)tin(IV)] benzene hemisolvate ; _journal_coeditor_code GG2020 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2161 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 129.394 _cell_angle_gamma 90.000 _cell_length_a 10.3309 _cell_length_b 45.9370 _cell_length_c 13.5763 _exptl_crystal_F_000 2516.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file gg2020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 546.26 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 24807.45 28474.85 593.06 o 2 0 0 18868.92 19022.79 364.23 o 3 0 0 42682.55 42536.39 791.65 o 4 0 0 26.97 37.92 51.75 o 5 0 0 17277.52 17142.49 446.39 o 6 0 0 4889.92 4291.02 189.79 o 7 0 0 2799.46 2946.19 191.32 o 8 0 0 570.67 521.44 110.90 o 9 0 0 6115.75 6162.35 287.12 o 1 1 0 4293.54 4288.38 69.08 o 2 1 0 17842.04 17351.46 254.15 o 3 1 0 446.04 496.20 47.30 o 4 1 0 1694.92 1522.13 75.92 o 5 1 0 1622.33 2088.38 133.10 o 6 1 0 48.17 124.07 49.87 o 7 1 0 4679.27 4531.98 152.52 o 8 1 0 1818.59 1788.30 122.86 o 9 1 0 11.53 492.91 83.39 o 1 2 0 13880.46 13433.71 190.96 o 2 2 0 9470.82 9151.07 154.19 o 3 2 0 12219.13 11854.00 192.71 o 4 2 0 4927.57 4423.29 102.71 o 5 2 0 6259.79 6719.78 162.81 o 6 2 0 1030.20 1153.94 84.73 o 7 2 0 1284.81 1561.66 103.74 o 8 2 0 251.53 322.15 72.10 o 9 2 0 1181.56 1228.14 126.44 o 1 3 0 14443.97 15527.18 219.77 o 2 3 0 29432.62 30668.31 466.16 o 3 3 0 6670.19 6179.96 121.66 o 4 3 0 7571.20 6933.19 147.74 o 5 3 0 6933.47 8355.33 202.95 o 6 3 0 59.34 9.27 44.70 o 7 3 0 6016.58 5961.09 175.25 o 8 3 0 896.16 1022.27 98.08 o 9 3 0 215.34 303.84 87.37 o 0 4 0 107383.72 111121.23 1975.73 o 1 4 0 36055.54 36078.00 535.73 o 2 4 0 1280.12 1370.65 73.45 o 3 4 0 1314.05 1365.22 65.95 o 4 4 0 22462.83 22051.94 340.73 o 5 4 0 54502.23 50589.24 793.37 o 6 4 0 43.12 106.62 66.89 o 7 4 0 1002.99 1335.01 97.47 o 8 4 0 3379.85 3376.32 157.92 o 9 4 0 407.45 205.65 83.25 o 1 5 0 6424.10 6253.52 95.16 o 2 5 0 38003.83 38781.32 540.38 o 3 5 0 18978.43 18082.01 277.38 o 4 5 0 1746.29 1885.30 68.55 o 5 5 0 4255.49 4672.26 191.82 o 6 5 0 4028.61 3687.62 134.84 o 7 5 0 3971.26 4038.84 149.30 o 8 5 0 68.77 60.86 62.13 o 9 5 0 91.51 20.77 75.71 o 0 6 0 21289.66 21456.41 396.64 o 1 6 0 14935.66 15737.05 211.75 o 2 6 0 2003.99 2062.85 92.36 o 3 6 0 18407.71 18640.52 285.41 o 4 6 0 2146.78 2374.80 76.97 o 5 6 0 1010.09 1225.04 79.32 o 6 6 0 1813.54 1748.77 100.33 o 7 6 0 1507.26 1737.52 108.76 o 8 6 0 63.85 130.41 87.63 o 9 6 0 63.31 -48.99 69.45 o 1 7 0 1071.64 980.75 50.36 o 2 7 0 47400.92 49333.39 682.03 o 3 7 0 8466.41 8378.53 136.13 o 4 7 0 1756.93 2100.72 79.87 o 5 7 0 1112.53 1683.94 108.94 o 6 7 0 1917.37 2141.57 108.65 o 7 7 0 2707.83 2922.00 137.12 o 8 7 0 593.16 804.89 101.76 o 9 7 0 51.85 -69.30 69.30 o 0 8 0 108.22 56.75 23.78 o 1 8 0 9739.60 9761.72 140.21 o 2 8 0 60797.65 59169.26 761.20 o 3 8 0 102.46 99.68 19.38 o 4 8 0 23946.04 21853.29 341.71 o 5 8 0 56168.05 51827.20 751.30 o 6 8 0 9908.21 9124.82 239.50 o 7 8 0 9879.95 9058.92 224.63 o 8 8 0 7014.74 6142.96 212.50 o 9 8 0 146.44 63.55 78.44 o 1 9 0 8300.61 8915.51 131.55 o 2 9 0 44442.20 46130.77 600.66 o 3 9 0 43767.69 45972.97 648.57 o 4 9 0 3954.28 4365.15 105.42 o 5 9 0 5607.52 6299.82 144.38 o 6 9 0 27.39 147.60 64.32 o 7 9 0 5884.36 5412.00 168.14 o 8 9 0 1985.69 2604.85 158.43 o 9 9 0 119.69 76.64 79.94 o 0 10 0 3606.47 3556.38 90.99 o 1 10 0 34808.52 36742.69 479.28 o 2 10 0 48488.41 50238.53 652.98 o 3 10 0 7613.51 7355.37 172.31 o 4 10 0 6424.27 6756.29 140.15 o 5 10 0 7120.68 6229.85 198.90 o 6 10 0 2124.65 1855.77 106.21 o 7 10 0 2124.73 2464.38 144.06 o 8 10 0 2709.28 2847.09 166.41 o 9 10 0 498.22 653.98 103.63 o 1 11 0 325.86 418.61 35.87 o 2 11 0 40667.01 40565.95 571.55 o 3 11 0 14147.42 13080.93 199.50 o 4 11 0 5703.86 5718.21 117.15 o 5 11 0 9116.11 8844.53 195.66 o 6 11 0 572.46 633.75 101.04 o 7 11 0 5254.78 4798.47 185.14 o 8 11 0 38.03 343.05 84.25 o 9 11 0 205.68 409.37 130.57 o 0 12 0 51220.79 48446.74 886.70 o 1 12 0 43902.85 43890.57 571.75 o 2 12 0 9542.76 9920.20 154.51 o 3 12 0 20301.31 20510.34 294.17 o 4 12 0 3502.39 3408.80 82.46 o 5 12 0 18551.95 16233.93 583.81 o 6 12 0 5.40 -26.68 42.48 o 7 12 0 253.52 448.11 81.84 o 8 12 0 1142.55 1374.86 210.04 o 9 12 0 1905.52 2120.78 177.52 o 1 13 0 426.91 519.71 34.52 o 2 13 0 31170.67 31380.68 422.57 o 3 13 0 17782.40 17111.15 252.72 o 4 13 0 15.44 78.41 28.96 o 5 13 0 69.23 383.25 50.55 o 6 13 0 54.17 35.21 61.56 o 7 13 0 5729.87 5074.72 289.01 o 8 13 0 2910.49 2797.66 186.38 o 9 13 0 482.20 290.66 88.09 o 0 14 0 8411.72 8768.98 195.39 o 1 14 0 8728.93 8764.45 152.06 o 2 14 0 2920.90 2658.57 73.25 o 3 14 0 36.80 124.77 25.59 o 4 14 0 1078.74 1110.08 69.23 o 5 14 0 7157.60 6819.41 153.24 o 6 14 0 511.78 428.84 71.90 o 7 14 0 187.08 623.78 88.50 o 8 14 0 2964.13 3168.89 175.77 o 9 14 0 5.21 33.00 76.98 o 1 15 0 47928.94 48728.34 636.83 o 2 15 0 18737.14 18875.33 270.20 o 3 15 0 13040.33 12108.75 191.78 o 4 15 0 3739.38 3870.04 91.10 o 5 15 0 2.18 8.83 42.32 o 6 15 0 705.89 811.03 86.08 o 7 15 0 9911.67 8483.07 246.52 o 8 15 0 774.47 859.55 121.28 o 9 15 0 2.33 70.33 82.38 o 0 16 0 177801.09 176621.25 3146.99 o 1 16 0 28209.06 28616.49 389.57 o 2 16 0 1359.88 1501.67 52.22 o 3 16 0 22223.19 22545.47 324.55 o 4 16 0 304.24 295.51 35.43 o 5 16 0 316.26 261.55 53.88 o 6 16 0 863.16 664.39 84.31 o 7 16 0 245.40 254.09 74.56 o 8 16 0 22.97 77.90 72.53 o 9 16 0 2223.56 1979.93 166.60 o 1 17 0 330.72 439.55 41.24 o 2 17 0 41909.30 41237.93 552.29 o 3 17 0 6472.27 5654.38 112.36 o 4 17 0 4874.60 4847.69 106.52 o 5 17 0 3058.20 2952.12 119.50 o 6 17 0 0.96 181.14 62.47 o 7 17 0 1177.37 1281.96 114.80 o 8 17 0 586.98 632.66 101.22 o 9 17 0 30.05 173.02 88.08 o 0 18 0 35498.46 34018.80 649.25 o 1 18 0 18763.24 19819.78 282.66 o 2 18 0 5376.84 5978.91 135.36 o 3 18 0 40492.74 39235.52 534.99 o 4 18 0 9470.25 8894.38 166.68 o 5 18 0 1510.62 1498.60 93.19 o 6 18 0 9118.69 8113.55 228.89 o 7 18 0 1548.67 1727.33 128.22 o 8 18 0 812.46 668.67 104.13 o 9 18 0 1415.06 1386.56 139.81 o 1 19 0 23815.81 23985.01 336.93 o 2 19 0 18536.77 17312.15 256.69 o 3 19 0 8874.69 9065.32 157.20 o 4 19 0 4612.32 4146.44 111.02 o 5 19 0 1421.57 1667.52 118.02 o 6 19 0 1708.55 1910.76 125.92 o 7 19 0 5630.63 5247.35 195.99 o 8 19 0 481.41 823.22 107.42 o 9 19 0 305.29 330.34 103.23 o 0 20 0 15984.36 14702.03 314.96 o 1 20 0 5339.31 5892.48 111.24 o 2 20 0 2451.98 2328.69 83.80 o 3 20 0 814.74 1042.22 62.35 o 4 20 0 15111.16 13191.37 240.50 o 5 20 0 20451.07 19059.47 362.98 o 6 20 0 30.52 -21.33 57.40 o 7 20 0 2999.80 3127.70 168.47 o 8 20 0 4683.21 5054.91 214.99 o 9 20 0 2.49 38.31 97.17 o 1 21 0 7854.36 7589.65 134.61 o 2 21 0 8497.44 8388.87 164.24 o 3 21 0 19868.57 18468.68 297.42 o 4 21 0 3034.35 3157.31 104.10 o 5 21 0 1241.32 1636.64 115.15 o 6 21 0 513.13 559.53 84.42 o 7 21 0 477.86 601.99 94.71 o 8 21 0 554.95 794.51 108.33 o 9 21 0 405.95 378.56 121.22 o 0 22 0 124.74 196.12 54.40 o 1 22 0 3176.05 3063.14 96.46 o 2 22 0 2605.26 3031.05 93.27 o 3 22 0 6120.30 6241.17 154.25 o 4 22 0 55.03 73.33 39.62 o 5 22 0 184.25 239.05 57.88 o 6 22 0 3585.82 3431.13 164.06 o 7 22 0 120.25 282.28 81.95 o 8 22 0 90.53 252.91 88.05 o 9 22 0 463.23 519.65 122.27 o 1 23 0 13438.83 12626.76 202.64 o 2 23 0 21148.59 20540.78 333.38 o 3 23 0 24181.52 22781.88 400.18 o 4 23 0 731.57 779.75 66.29 o 5 23 0 6056.27 5590.42 163.93 o 6 23 0 2343.61 2247.12 139.36 o 7 23 0 2191.52 2350.65 152.77 o 8 23 0 34.13 55.75 87.28 o 9 23 0 623.80 919.69 147.64 o 0 24 0 25154.28 24928.50 507.64 o 1 24 0 6363.58 7269.07 135.41 o 2 24 0 21391.52 20263.12 332.18 o 3 24 0 1106.40 1092.01 86.46 o 4 24 0 12570.41 11314.78 222.66 o 5 24 0 18352.37 15952.00 324.63 o 6 24 0 2165.06 2008.29 134.03 o 7 24 0 2287.68 2474.13 156.48 o 8 24 0 3348.41 3092.37 212.61 o 1 25 0 3515.26 3980.02 93.75 o 2 25 0 17136.26 17030.56 334.30 o 3 25 0 1898.46 2414.05 95.57 o 4 25 0 4780.14 5019.89 143.59 o 5 25 0 1328.64 1586.32 101.14 o 6 25 0 7.15 7.11 74.32 o 7 25 0 3840.57 3934.25 240.45 o 8 25 0 1657.22 1698.95 164.11 o 0 26 0 43.40 27.25 39.44 o 1 26 0 42646.79 39736.48 547.91 o 2 26 0 28960.02 28315.65 445.37 o 3 26 0 928.40 1180.20 80.14 o 4 26 0 2171.00 2086.47 98.39 o 5 26 0 1622.07 1620.37 106.24 o 6 26 0 129.31 88.34 67.48 o 7 26 0 876.61 1354.73 144.73 o 8 26 0 2364.50 2386.99 192.01 o 1 27 0 1782.59 2758.30 173.40 o 2 27 0 19778.85 18897.09 320.23 o 3 27 0 852.22 1031.72 71.67 o 4 27 0 767.27 752.01 67.44 o 5 27 0 1020.39 1137.78 94.20 o 6 27 0 1832.88 2029.05 137.92 o 7 27 0 4997.49 5174.73 248.72 o 8 27 0 93.60 205.70 102.25 o 0 28 0 48943.39 47008.89 907.67 o 1 28 0 16491.84 15711.59 251.48 o 2 28 0 1391.27 1775.68 84.45 o 3 28 0 17984.55 16262.34 291.00 o 4 28 0 566.74 538.77 69.18 o 5 28 0 7506.04 7037.02 195.07 o 6 28 0 573.99 497.95 96.45 o 7 28 0 920.84 842.93 119.12 o 8 28 0 19.82 -85.83 85.83 o 1 29 0 13091.62 12704.99 236.65 o 2 29 0 735.32 850.68 65.47 o 3 29 0 5611.58 5478.52 142.95 o 4 29 0 987.97 1207.80 81.49 o 5 29 0 1061.02 1008.26 92.24 o 6 29 0 1633.24 1853.58 156.26 o 7 29 0 368.52 475.12 111.39 o 8 29 0 695.47 556.82 128.22 o 0 30 0 202.79 259.27 70.37 o 1 30 0 977.69 1445.32 77.40 o 2 30 0 5613.25 5639.58 142.23 o 3 30 0 1349.96 1345.27 81.53 o 4 30 0 281.53 283.13 54.38 o 5 30 0 8.98 -6.07 70.30 o 6 30 0 5390.91 4557.15 230.14 o 7 30 0 758.52 996.70 135.15 o 8 30 0 185.30 218.44 99.72 o 1 31 0 8598.54 7761.88 171.14 o 2 31 0 4736.23 4714.10 138.88 o 3 31 0 726.21 681.76 66.79 o 4 31 0 2442.50 2563.47 146.33 o 5 31 0 1.09 56.85 62.80 o 6 31 0 0.25 84.84 119.51 o 7 31 0 3232.85 3033.97 210.23 o 8 31 0 161.11 124.54 99.04 o 0 32 0 59682.16 54729.57 1053.55 o 1 32 0 5224.08 5388.60 138.68 o 2 32 0 5290.39 5154.42 139.20 o 3 32 0 1270.12 1103.67 79.30 o 4 32 0 251.40 341.52 65.50 o 5 32 0 2397.23 2595.37 156.32 o 6 32 0 186.79 178.21 99.88 o 7 32 0 472.81 652.09 127.53 o 8 32 0 175.06 363.26 111.38 o 1 33 0 2757.31 2453.86 100.15 o 2 33 0 4267.44 4810.00 135.18 o 3 33 0 3098.99 3226.07 134.89 o 4 33 0 4426.06 4367.69 177.12 o 5 33 0 705.54 824.44 99.84 o 6 33 0 66.88 119.15 90.42 o 7 33 0 5.51 156.20 94.65 o 8 33 0 243.79 257.07 110.82 o 0 34 0 24517.44 23524.52 731.42 o 1 34 0 36.08 53.28 42.72 o 2 34 0 157.62 212.41 51.08 o 3 34 0 14150.40 12437.63 299.71 o 4 34 0 10154.64 9213.36 260.40 o 5 34 0 901.97 1140.26 115.52 o 6 34 0 7880.76 7059.22 241.30 o 7 34 0 3529.81 3292.15 220.14 o 1 35 0 368.73 350.07 54.55 o 2 35 0 1100.20 1270.51 93.67 o 3 35 0 298.25 513.81 73.45 o 4 35 0 2358.19 2601.77 176.84 o 5 35 0 4408.45 4295.22 280.50 o 6 35 0 643.19 701.39 107.04 o 7 35 0 921.19 960.03 138.53 o 0 36 0 4.81 193.77 76.97 o 1 36 0 467.09 715.04 67.41 o 2 36 0 3512.78 3267.67 139.76 o 3 36 0 1369.57 1461.45 107.82 o 4 36 0 12003.70 11622.33 307.75 o 5 36 0 13215.46 11883.08 321.22 o 6 36 0 1614.85 1722.77 148.15 o 7 36 0 981.89 997.94 140.85 o 1 37 0 748.51 858.38 81.52 o 2 37 0 1304.87 1438.56 103.37 o 3 37 0 5598.57 5441.79 173.42 o 4 37 0 6119.34 6411.31 216.83 o 5 37 0 1.23 257.30 83.58 o 6 37 0 5.60 139.03 83.64 o 7 37 0 26.34 67.05 89.97 o 0 38 0 30.08 31.30 72.24 o 1 38 0 10654.18 10776.06 281.24 o 2 38 0 7344.33 6374.03 186.47 o 3 38 0 2876.00 3016.89 144.93 o 4 38 0 87.86 245.21 79.10 o 5 38 0 2313.70 2241.82 160.22 o 6 38 0 1911.13 1868.26 153.51 o 7 38 0 102.47 200.49 105.92 o 1 39 0 5988.62 6181.17 279.91 o 2 39 0 1280.62 1461.10 106.59 o 3 39 0 1397.68 1381.24 112.66 o 4 39 0 50.95 -26.66 65.79 o 5 39 0 750.41 713.21 106.19 o 6 39 0 1139.22 1152.79 130.53 o 7 39 0 303.37 355.23 116.09 o 0 40 0 8649.00 8247.94 406.63 o 1 40 0 132.21 350.86 78.80 o 2 40 0 274.02 452.73 77.29 o 3 40 0 240.42 288.87 71.53 o 4 40 0 1396.65 1027.95 113.71 o 5 40 0 3352.95 2943.39 181.07 o 6 40 0 1009.43 997.13 124.37 o 1 41 0 2372.30 2707.00 183.28 o 2 41 0 8.52 278.65 77.10 o 3 41 0 628.99 627.29 84.52 o 4 41 0 286.67 316.09 96.75 o 5 41 0 75.59 264.00 88.40 o 6 41 0 789.07 744.66 115.43 o 0 42 0 385.70 486.35 155.22 o 1 42 0 15557.20 14213.30 424.12 o 2 42 0 13600.16 12231.19 439.38 o 3 42 0 326.72 233.84 70.17 o 4 42 0 1085.07 1002.00 112.63 o 5 42 0 2766.84 3116.43 189.02 o 6 42 0 368.73 338.39 96.83 o 1 43 0 3097.90 3677.00 218.00 o 2 43 0 2113.91 2364.48 175.91 o 3 43 0 55.37 47.78 64.11 o 4 43 0 3699.94 3417.71 190.78 o 5 43 0 245.29 171.59 90.09 o 6 43 0 5.33 93.06 117.45 o 0 44 0 6841.66 6458.31 424.16 o 1 44 0 4475.52 4984.65 244.49 o 2 44 0 6203.64 6024.67 250.69 o 3 44 0 1550.07 1637.13 122.62 o 4 44 0 432.28 641.41 103.99 o 5 44 0 7.04 -49.91 75.38 o 6 44 0 1.79 28.38 88.92 o 1 45 0 2166.40 2202.45 247.25 o 2 45 0 69.23 175.84 89.04 o 3 45 0 980.44 1327.34 147.88 o 4 45 0 2647.05 2329.53 164.66 o 5 45 0 229.51 49.17 84.64 o 0 46 0 5475.89 5350.11 375.92 o 1 46 0 660.75 784.32 123.82 o 2 46 0 124.34 208.68 100.71 o 3 46 0 5938.43 5696.83 257.94 o 4 46 0 490.03 590.13 102.91 o 5 46 0 127.06 83.65 83.18 o 1 47 0 2711.64 2504.30 194.34 o 2 47 0 118.05 80.97 93.19 o 3 47 0 95.65 198.56 103.78 o 4 47 0 1068.12 1168.21 153.23 o 5 47 0 518.71 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