#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221704.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_2221704_Fobs loop_ _publ_author_name 'Wang, Zhi-feng' 'Zhao, Gui-long' 'Tian, Lai-jin' _publ_section_title ; [5-(4-Bromophenoxymethyl)-1,3,4-thiadiazole-2-thiolato]triphenyltin(IV) ; _journal_coeditor_code HG2497 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m528 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.096 _cell_angle_gamma 90.000 _cell_length_a 15.5242 _cell_length_b 9.7663 _cell_length_c 18.0188 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hg2497Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r90321e in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.31 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 252.53 279.40 7.76 o 4 0 0 164.92 168.40 8.86 o 6 0 0 16703.55 16057.76 280.00 o 8 0 0 40911.55 40966.04 603.44 o 10 0 0 841.39 795.61 34.03 o 12 0 0 137.01 117.63 54.39 o 14 0 0 1763.38 1992.27 52.79 o 16 0 0 3993.90 4238.79 165.21 o 1 1 0 10511.63 10044.17 160.80 o 2 1 0 1402.30 1336.09 15.29 o 3 1 0 12304.69 11596.41 101.81 o 4 1 0 6427.57 6096.15 63.11 o 5 1 0 7871.47 7439.23 70.53 o 6 1 0 5971.63 5707.01 75.30 o 7 1 0 10137.44 9941.39 92.79 o 8 1 0 3660.42 4110.68 49.37 o 9 1 0 12639.12 12933.12 174.17 o 10 1 0 59.57 46.18 18.16 o 11 1 0 50.21 58.11 16.08 o 12 1 0 1276.64 1361.76 52.41 o 13 1 0 1888.46 1901.55 68.91 o 14 1 0 321.44 290.84 57.96 o 15 1 0 22.71 27.88 21.13 o 16 1 0 35.00 18.83 24.26 o 17 1 0 156.38 119.38 33.94 o 0 2 0 5204.78 4722.31 71.72 o 2 2 0 100.08 108.68 16.88 o 3 2 0 2973.66 2997.18 33.96 o 4 2 0 2629.75 2626.00 28.25 o 5 2 0 374.35 409.52 9.47 o 6 2 0 151.60 132.78 14.84 o 7 2 0 13438.59 12428.43 257.95 o 8 2 0 1153.79 1093.33 37.56 o 9 2 0 5356.35 5279.47 86.81 o 10 2 0 2070.26 1948.39 32.93 o 11 2 0 101.50 96.33 16.62 o 12 2 0 2648.73 2682.22 76.47 o 13 2 0 805.42 908.97 58.82 o 14 2 0 475.00 483.12 61.01 o 15 2 0 3421.02 3836.13 136.78 o 16 2 0 112.27 72.22 37.68 o 17 2 0 112.12 58.48 38.74 o 1 3 0 1255.69 1209.38 12.85 o 2 3 0 25352.49 24071.26 136.70 o 3 3 0 508.11 540.52 11.18 o 4 3 0 6223.47 6254.48 83.37 o 5 3 0 6226.65 6240.19 103.00 o 6 3 0 27668.77 27799.98 387.15 o 7 3 0 16.83 32.39 39.18 o 8 3 0 2960.68 2941.40 48.53 o 9 3 0 7.43 15.84 8.03 o 10 3 0 4480.96 4565.03 92.94 o 11 3 0 119.43 133.89 22.62 o 12 3 0 2263.03 2326.41 52.12 o 13 3 0 8.65 20.63 14.71 o 14 3 0 2534.10 2574.20 119.80 o 15 3 0 230.49 193.35 65.18 o 16 3 0 314.97 195.05 84.63 o 17 3 0 145.58 99.99 44.75 o 0 4 0 10262.21 10246.44 134.12 o 1 4 0 11757.11 11100.48 67.23 o 2 4 0 4880.79 5196.23 49.60 o 3 4 0 64.86 88.32 10.16 o 4 4 0 105.19 156.15 24.54 o 5 4 0 506.03 506.57 46.88 o 6 4 0 4207.66 4493.44 87.64 o 7 4 0 7553.23 7549.56 139.28 o 8 4 0 3534.20 3336.52 74.04 o 9 4 0 189.75 225.76 41.50 o 10 4 0 1552.04 1612.05 18.85 o 11 4 0 910.25 869.32 14.18 o 12 4 0 457.80 294.87 68.56 o 13 4 0 4.23 42.92 30.90 o 14 4 0 416.12 350.19 89.54 o 15 4 0 775.90 749.89 97.93 o 16 4 0 193.58 132.33 48.97 o 1 5 0 7968.99 7759.85 117.77 o 2 5 0 6561.61 6761.89 100.56 o 3 5 0 6122.79 6179.92 81.08 o 4 5 0 9.15 9.87 18.34 o 5 5 0 9895.77 10527.20 202.56 o 6 5 0 3590.18 3590.09 108.98 o 7 5 0 1948.76 1913.62 42.64 o 8 5 0 516.44 505.42 95.50 o 9 5 0 2679.82 2743.15 101.61 o 10 5 0 864.48 817.69 44.53 o 11 5 0 1932.64 2020.48 104.45 o 12 5 0 118.59 81.75 31.35 o 13 5 0 2260.92 2383.12 74.31 o 14 5 0 341.32 444.43 230.36 o 15 5 0 373.61 282.74 107.68 o 0 6 0 3165.34 3032.20 53.08 o 1 6 0 59.45 52.37 8.63 o 2 6 0 4684.05 4854.22 65.49 o 3 6 0 1308.73 1360.38 21.89 o 4 6 0 80.60 77.58 9.59 o 5 6 0 89.13 56.43 29.13 o 6 6 0 2213.08 2211.88 46.84 o 7 6 0 689.02 720.39 44.55 o 8 6 0 3520.62 3575.22 119.13 o 9 6 0 2.63 -0.76 21.99 o 10 6 0 13.82 12.76 22.94 o 11 6 0 436.20 410.34 116.39 o 12 6 0 160.76 79.12 42.43 o 13 6 0 7.63 40.70 29.09 o 14 6 0 897.89 632.40 185.02 o 15 6 0 50.27 18.23 100.17 o 1 7 0 2817.55 2843.95 32.82 o 2 7 0 1237.87 1251.46 30.91 o 3 7 0 46.31 58.69 11.51 o 4 7 0 4507.38 4735.59 69.83 o 5 7 0 2047.10 2129.43 51.61 o 6 7 0 292.18 266.55 44.02 o 7 7 0 155.90 212.96 29.99 o 8 7 0 16.33 34.23 34.08 o 9 7 0 60.88 79.89 31.96 o 10 7 0 854.81 859.61 52.32 o 11 7 0 144.14 175.99 36.61 o 12 7 0 664.45 510.70 114.01 o 13 7 0 349.66 326.30 96.52 o 14 7 0 103.94 62.54 37.11 o 0 8 0 1862.85 1930.78 47.18 o 1 8 0 2533.60 2696.29 59.23 o 2 8 0 40.83 42.75 11.31 o 3 8 0 14.27 8.39 7.92 o 4 8 0 26.79 19.27 12.92 o 5 8 0 468.57 554.76 74.91 o 6 8 0 28.18 54.46 17.12 o 7 8 0 2266.78 2369.37 74.22 o 8 8 0 1880.33 1801.53 58.33 o 9 8 0 1065.56 1243.43 117.78 o 10 8 0 0.68 45.85 25.93 o 11 8 0 358.29 313.09 83.98 o 12 8 0 20.53 -15.83 41.82 o 1 9 0 101.24 107.01 16.31 o 2 9 0 756.42 745.55 31.26 o 3 9 0 15.14 27.35 11.13 o 4 9 0 2563.18 2656.64 71.76 o 5 9 0 708.49 713.62 55.06 o 6 9 0 294.61 314.47 53.59 o 7 9 0 219.46 221.06 45.93 o 8 9 0 53.86 47.73 16.20 o 9 9 0 242.58 198.37 38.21 o 10 9 0 321.66 292.96 53.07 o 11 9 0 10.81 20.88 23.18 o 0 10 0 570.52 641.61 47.60 o 1 10 0 923.74 967.51 36.15 o 2 10 0 988.26 1133.65 68.19 o 3 10 0 23.22 38.46 14.83 o 4 10 0 137.59 107.82 24.12 o 5 10 0 14.65 20.75 14.90 o 6 10 0 36.70 15.86 15.23 o 7 10 0 980.71 1054.82 164.45 o 8 10 0 410.81 271.96 59.35 o 9 10 0 189.47 162.04 49.97 o 1 11 0 91.81 58.11 19.57 o 2 11 0 111.14 80.42 18.75 o 3 11 0 388.31 292.49 63.09 o 4 11 0 64.27 63.74 13.78 o 5 11 0 440.27 321.42 60.46 o -17 0 1 575.35 612.94 66.76 o -15 0 1 147.11 107.56 34.90 o -13 0 1 4137.19 4578.16 117.41 o -11 0 1 6051.61 5920.33 236.02 o -9 0 1 162.10 139.52 33.75 o -7 0 1 79.34 79.46 11.71 o -5 0 1 16486.66 15840.64 171.68 o 5 0 1 9100.91 8725.25 82.82 o 7 0 1 13173.58 13276.57 283.20 o 9 0 1 1060.54 1181.21 52.08 o 11 0 1 9386.25 10337.70 457.58 o 13 0 1 686.26 630.86 141.17 o 15 0 1 734.96 744.04 74.53 o 17 0 1 102.27 76.40 28.47 o -17 1 1 560.24 417.60 139.23 o -16 1 1 515.06 403.37 70.82 o -15 1 1 405.24 361.93 62.54 o -14 1 1 1560.15 1604.58 58.55 o -13 1 1 1229.52 1295.47 64.85 o -12 1 1 2451.61 2429.87 57.29 o -11 1 1 1364.32 1286.87 41.99 o -10 1 1 13566.44 13651.09 283.54 o -9 1 1 3292.42 3401.74 56.90 o -8 1 1 60.19 45.22 14.96 o -7 1 1 8381.54 8399.84 92.80 o -6 1 1 25070.77 24940.23 138.87 o -5 1 1 15508.54 15124.06 120.29 o -4 1 1 523.31 592.54 6.60 o -3 1 1 3104.18 2809.13 46.81 o -2 1 1 17747.04 18137.33 177.46 o -1 1 1 8787.40 8580.39 116.61 o 1 1 1 9231.74 8828.74 72.08 o 2 1 1 22073.27 21939.42 156.95 o 3 1 1 36799.01 37951.07 210.01 o 4 1 1 2863.24 2845.57 30.77 o 5 1 1 8028.63 7623.14 68.43 o 6 1 1 17780.74 17657.28 118.96 o 7 1 1 1323.12 1222.00 17.05 o 8 1 1 10118.41 9949.35 207.27 o 9 1 1 13354.31 12900.23 179.06 o 10 1 1 10276.99 10783.75 177.62 o 11 1 1 366.10 376.12 30.39 o 12 1 1 1496.85 1505.99 35.08 o 13 1 1 141.22 99.19 21.68 o 14 1 1 897.92 887.92 45.28 o 15 1 1 1147.68 1074.58 81.45 o 16 1 1 1534.83 1569.95 117.12 o 17 1 1 387.77 292.31 116.07 o -17 2 1 7.20 50.95 26.33 o -16 2 1 597.64 692.62 111.94 o -15 2 1 8.43 17.88 13.34 o -14 2 1 1.49 16.42 17.78 o -13 2 1 934.58 894.26 28.91 o -12 2 1 1736.90 1781.98 46.42 o -11 2 1 4706.48 4942.34 86.79 o -10 2 1 89.02 92.86 20.62 o -9 2 1 138.02 108.49 19.76 o -8 2 1 1.76 8.20 9.18 o -7 2 1 4436.23 4483.99 53.32 o -6 2 1 2503.58 2274.63 27.71 o -5 2 1 17659.66 17076.87 100.75 o -4 2 1 16551.71 16057.22 261.36 o -3 2 1 4498.68 4107.33 39.02 o -2 2 1 1455.78 1432.78 14.37 o -1 2 1 28742.70 29316.23 176.04 o 0 2 1 21068.78 20849.94 115.86 o 1 2 1 5680.91 5552.27 55.67 o 2 2 1 15006.24 14397.10 159.67 o 3 2 1 31659.25 32327.04 337.77 o 4 2 1 19206.72 18029.15 104.68 o 5 2 1 3336.38 3171.12 32.16 o 6 2 1 3300.67 3299.95 48.11 o 7 2 1 89.78 95.47 16.83 o 8 2 1 276.91 277.07 18.57 o 9 2 1 31.87 28.13 13.19 o 10 2 1 4727.07 4705.90 83.78 o 11 2 1 7234.04 7482.75 136.12 o 12 2 1 3916.35 3994.41 90.12 o 13 2 1 59.07 43.07 18.54 o 14 2 1 148.04 124.31 27.44 o 15 2 1 181.33 163.76 34.79 o 16 2 1 559.13 522.94 108.97 o 17 2 1 21.73 22.73 28.43 o -17 3 1 676.57 539.38 137.67 o -16 3 1 285.76 159.50 67.56 o -15 3 1 649.15 621.04 139.22 o -14 3 1 39.35 7.62 13.86 o -13 3 1 462.72 453.32 40.71 o -12 3 1 448.96 432.53 37.85 o -11 3 1 2708.30 2664.18 113.88 o -10 3 1 1518.68 1470.41 25.89 o -9 3 1 5418.93 5544.17 93.19 o -8 3 1 26.73 17.30 10.79 o -7 3 1 1841.27 1784.67 23.36 o -6 3 1 751.29 697.75 17.19 o -5 3 1 5290.18 5120.29 105.03 o -4 3 1 1278.27 1311.24 16.25 o -3 3 1 24223.40 23614.52 161.71 o -2 3 1 1784.77 1889.84 17.86 o -1 3 1 584.56 540.40 7.16 o 0 3 1 13507.46 13105.08 74.24 o 1 3 1 28417.95 28588.29 197.01 o 2 3 1 2891.93 2764.91 31.19 o 3 3 1 824.90 761.46 16.74 o 4 3 1 4641.34 4549.73 62.28 o 5 3 1 12920.12 11449.44 185.50 o 6 3 1 3413.27 3357.09 43.57 o 7 3 1 21.97 40.85 9.88 o 8 3 1 1751.77 1783.63 33.76 o 9 3 1 11596.58 11894.33 237.07 o 10 3 1 3.36 0.16 11.14 o 11 3 1 197.20 184.95 27.64 o 12 3 1 569.30 467.61 26.18 o 13 3 1 1158.39 1048.39 36.57 o 14 3 1 126.11 94.81 44.37 o 15 3 1 266.45 279.34 65.85 o 16 3 1 69.61 42.15 36.96 o -16 4 1 2.06 14.45 21.52 o -15 4 1 185.79 123.98 53.07 o -14 4 1 26.11 -5.32 25.79 o -13 4 1 1541.98 1616.07 56.42 o -12 4 1 5836.12 5703.99 262.17 o -11 4 1 1282.80 1270.23 24.43 o -10 4 1 792.13 752.07 11.32 o -9 4 1 700.91 736.87 19.21 o -8 4 1 46.06 37.61 19.33 o -7 4 1 3202.96 3302.95 72.21 o -6 4 1 1353.11 1296.58 34.01 o -5 4 1 1342.03 1337.33 35.22 o -4 4 1 46751.14 49267.74 402.29 o -3 4 1 19996.18 19968.58 227.03 o -2 4 1 2372.61 2347.27 25.05 o -1 4 1 310.34 341.10 9.00 o 0 4 1 5129.21 5183.22 74.86 o 1 4 1 2903.58 3119.32 30.36 o 2 4 1 5221.80 5062.03 72.90 o 3 4 1 11492.81 11292.64 160.62 o 4 4 1 32439.18 31962.24 523.98 o 5 4 1 2857.32 2933.37 57.05 o 6 4 1 261.37 237.15 63.28 o 7 4 1 449.16 425.66 107.66 o 8 4 1 1067.87 1075.72 50.92 o 9 4 1 2017.90 2036.65 71.16 o 10 4 1 5476.76 5326.95 102.85 o 11 4 1 2.48 21.60 16.45 o 12 4 1 3026.93 3107.22 110.54 o 13 4 1 679.88 680.43 162.71 o 14 4 1 131.33 82.94 51.76 o 15 4 1 52.74 36.43 24.30 o 16 4 1 40.81 9.80 26.14 o -16 5 1 224.91 136.47 57.97 o -15 5 1 36.54 66.22 31.64 o -14 5 1 465.22 323.55 98.28 o -13 5 1 378.48 368.86 104.58 o -12 5 1 162.90 204.82 57.96 o -11 5 1 2005.24 2274.96 72.66 o -10 5 1 1011.06 1005.36 38.21 o -9 5 1 0.36 -26.84 26.28 o -8 5 1 2278.56 2227.87 92.93 o -7 5 1 723.94 723.86 40.81 o -6 5 1 4286.11 4269.36 90.00 o -5 5 1 1797.31 1838.67 46.86 o -4 5 1 70.43 94.74 7.53 o -3 5 1 4952.30 4998.43 48.16 o -2 5 1 1260.97 1158.99 16.17 o -1 5 1 43.99 48.80 9.45 o 0 5 1 3024.13 3133.48 33.04 o 1 5 1 2743.10 2521.90 29.48 o 2 5 1 13790.66 13244.98 151.08 o 3 5 1 37.61 41.36 10.39 o 4 5 1 137.83 122.77 10.99 o 5 5 1 3429.78 3782.12 89.78 o 6 5 1 1981.15 2049.33 50.04 o 7 5 1 5.81 -23.87 24.08 o 8 5 1 4822.32 5127.29 137.49 o 9 5 1 1682.81 1685.87 49.09 o 10 5 1 1483.90 1476.68 123.44 o 11 5 1 28.49 -14.17 38.82 o 12 5 1 306.24 286.07 78.92 o 13 5 1 640.71 527.75 149.50 o 14 5 1 231.47 119.38 58.92 o 15 5 1 158.26 108.29 38.98 o -15 6 1 506.53 351.31 133.22 o -14 6 1 95.98 198.36 67.73 o -13 6 1 493.23 443.81 123.67 o -12 6 1 7.75 -7.63 22.50 o -11 6 1 2568.39 2548.14 104.53 o -10 6 1 53.44 20.23 26.72 o -9 6 1 73.46 67.60 33.55 o -8 6 1 29.75 27.65 19.32 o -7 6 1 291.91 288.64 53.95 o -6 6 1 258.21 275.00 60.70 o -5 6 1 10668.85 10901.09 223.56 o -4 6 1 516.64 506.13 13.63 o -3 6 1 3003.25 2969.42 35.51 o -2 6 1 2657.18 2857.56 38.61 o -1 6 1 1746.84 1759.77 27.15 o 0 6 1 12.20 13.29 6.62 o 1 6 1 666.40 683.43 18.35 o 2 6 1 50.26 55.19 8.27 o 3 6 1 12372.73 12360.60 169.04 o 4 6 1 730.06 737.89 23.51 o 5 6 1 8366.48 8953.36 193.22 o 6 6 1 2597.78 2708.73 52.26 o 7 6 1 360.47 407.38 65.62 o 8 6 1 58.15 32.61 25.07 o 9 6 1 28.13 68.12 23.78 o 10 6 1 239.49 198.26 57.90 o 11 6 1 2420.14 2572.41 156.81 o 12 6 1 342.07 322.90 80.51 o 13 6 1 537.24 524.96 158.22 o 14 6 1 217.13 219.92 82.95 o -14 7 1 376.30 354.26 103.72 o -13 7 1 9.31 45.17 22.54 o -12 7 1 8.99 39.72 22.65 o -11 7 1 338.69 340.78 69.26 o -10 7 1 988.15 1019.77 62.18 o -9 7 1 1047.72 1091.69 46.93 o -8 7 1 643.05 654.81 52.14 o -7 7 1 424.85 457.16 61.28 o -6 7 1 1469.96 1511.22 52.73 o -5 7 1 576.86 571.49 40.56 o -4 7 1 1.41 8.54 6.75 o -3 7 1 40.51 40.51 7.95 o -2 7 1 5375.22 5649.04 122.34 o -1 7 1 767.53 778.43 30.39 o 0 7 1 626.18 607.50 19.03 o 1 7 1 566.48 610.82 27.28 o 2 7 1 9685.98 10487.97 149.86 o 3 7 1 371.41 380.42 18.62 o 4 7 1 178.90 180.33 19.15 o 5 7 1 1.77 5.42 21.01 o 6 7 1 643.88 663.74 54.68 o 7 7 1 1825.98 1981.51 77.86 o 8 7 1 1889.78 1860.90 62.13 o 9 7 1 81.44 73.10 33.62 o 10 7 1 690.36 642.65 112.23 o 11 7 1 16.73 61.10 23.37 o 12 7 1 118.89 112.32 41.37 o 13 7 1 113.51 22.31 25.11 o -13 8 1 38.08 35.01 34.73 o -12 8 1 330.80 304.82 62.73 o -11 8 1 250.65 229.69 71.72 o -10 8 1 254.21 214.93 54.50 o -9 8 1 74.67 70.07 19.50 o -8 8 1 31.26 38.42 22.98 o -7 8 1 3.72 20.19 22.30 o -6 8 1 689.84 732.28 38.78 o -5 8 1 15.74 17.47 7.71 o -4 8 1 2659.56 2763.89 71.17 o -3 8 1 358.16 366.50 18.54 o -2 8 1 2018.64 2051.19 43.14 o -1 8 1 24.81 27.48 11.82 o 0 8 1 100.64 80.32 18.27 o 1 8 1 8.92 35.67 10.33 o 2 8 1 1141.82 1183.27 23.06 o 3 8 1 591.15 609.25 24.40 o 4 8 1 2909.79 3307.84 81.49 o 5 8 1 155.49 191.14 26.58 o 6 8 1 3.65 26.09 11.32 o 7 8 1 81.48 77.99 27.56 o 8 8 1 34.39 39.52 19.21 o 9 8 1 48.35 25.30 22.21 o 10 8 1 1724.93 1867.84 99.83 o 11 8 1 89.46 44.05 30.06 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