#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/06/2220600.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_2220600_Fobs loop_ _publ_author_name 'Yang, Minglei' 'Yin, Handong' 'Wen, Liyuan' 'Li, Wenkuan' 'Wang, Daqi' _publ_section_title ; catena-Poly[[trimethyltin(IV)]-\m-2-(3-thienyl)acetato] ; _journal_coeditor_code PV2123 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m35 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.813 _cell_angle_beta 105.606 _cell_angle_gamma 105.030 _cell_length_a 10.0677 _cell_length_b 10.8390 _cell_length_c 13.2024 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pv2123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080511b in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 223.34 _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 3372.04 3561.95 123.63 o 2 0 0 4535.99 4678.93 258.46 o 3 0 0 5516.20 5699.63 316.86 o 4 0 0 8.86 -3.75 10.11 o 5 0 0 5384.02 5426.38 310.00 o 6 0 0 246.19 254.33 36.15 o 7 0 0 4813.47 5491.06 323.73 o 8 0 0 472.17 430.81 41.54 o 9 0 0 416.93 484.27 74.67 o 10 0 0 1290.74 1398.79 124.55 o -11 1 0 132.76 113.43 51.41 o -10 1 0 523.75 424.77 72.09 o -8 1 0 1.11 0.13 22.75 o -7 1 0 4821.37 5251.56 309.32 o -6 1 0 96.81 137.03 29.41 o -5 1 0 5403.63 5261.56 190.04 o -4 1 0 11767.81 12024.77 416.43 o -2 1 0 42599.84 41526.25 2244.17 o 0 1 0 10955.45 11363.32 617.76 o 1 1 0 10772.96 11361.45 428.48 o 2 1 0 1643.98 1648.61 130.73 o 3 1 0 22737.31 26674.80 2209.68 o 4 1 0 427.77 405.36 27.66 o 5 1 0 8744.47 9793.80 382.76 o 6 1 0 356.99 375.00 33.64 o 7 1 0 361.46 427.41 40.00 o 8 1 0 1926.27 1911.30 143.18 o 9 1 0 16.90 -15.38 36.36 o 10 1 0 1155.93 1100.30 111.20 o -11 2 0 615.97 648.69 91.22 o -9 2 0 3403.07 3540.66 227.83 o -8 2 0 56.59 61.94 31.77 o -7 2 0 3703.42 3814.26 147.59 o -6 2 0 9148.73 8799.23 313.99 o -5 2 0 70.60 48.20 17.74 o -4 2 0 8938.85 8868.19 492.87 o -2 2 0 3568.95 4516.69 143.19 o -1 2 0 2510.47 2766.62 107.47 o 0 2 0 3178.60 3012.99 117.22 o 1 2 0 29890.58 30502.29 1143.32 o 2 2 0 70.75 97.90 12.68 o 3 2 0 20201.80 23064.37 1204.40 o 4 2 0 2377.30 2284.47 115.09 o 5 2 0 1385.36 1569.71 76.56 o 6 2 0 2078.96 2080.01 136.31 o 7 2 0 198.45 293.73 55.66 o 8 2 0 2233.85 2140.98 159.61 o 9 2 0 22.44 -8.39 40.28 o -10 3 0 2.83 -10.79 34.51 o -9 3 0 526.57 458.37 38.43 o -8 3 0 2597.29 2246.16 96.61 o -7 3 0 123.60 136.39 30.76 o -6 3 0 7387.08 7213.88 413.06 o -5 3 0 41.92 41.29 18.50 o -4 3 0 10954.79 10788.04 598.50 o -3 3 0 2202.27 2269.17 94.25 o -2 3 0 403.85 381.80 17.89 o -1 3 0 25735.08 25089.81 943.49 o 0 3 0 240.63 223.60 17.89 o 1 3 0 6638.66 6563.74 253.34 o 2 3 0 900.84 753.99 38.35 o 3 3 0 1867.63 1779.18 79.70 o 4 3 0 4731.18 4995.80 202.84 o 5 3 0 25.82 14.04 16.79 o 6 3 0 3220.97 3294.69 146.15 o 7 3 0 91.52 98.22 46.35 o 8 3 0 224.09 142.84 58.65 o 9 3 0 222.03 204.91 63.84 o -10 4 0 1050.05 1004.29 60.98 o -9 4 0 0.13 -24.88 16.58 o -8 4 0 2601.45 2511.10 169.56 o -7 4 0 105.24 -1.43 23.89 o -6 4 0 5616.04 5250.63 309.74 o -5 4 0 1851.62 1786.78 118.53 o -4 4 0 217.37 249.80 19.88 o -3 4 0 9789.38 11077.21 419.91 o -2 4 0 1650.52 1606.74 56.27 o -1 4 0 7121.73 6953.60 269.36 o 0 4 0 187.37 208.79 45.09 o 1 4 0 787.81 838.44 47.40 o 2 4 0 8336.72 8841.62 342.92 o 3 4 0 8.37 5.46 12.46 o 4 4 0 3604.39 3555.86 151.07 o 5 4 0 0.72 -25.16 16.77 o 6 4 0 546.39 582.62 70.96 o 7 4 0 256.81 174.61 55.41 o 8 4 0 32.77 -15.46 41.63 o -11 5 0 1.18 -13.50 27.44 o -10 5 0 1564.59 1795.64 90.23 o -9 5 0 49.99 -5.73 29.50 o -8 5 0 2133.18 1968.26 141.79 o -7 5 0 1392.05 1277.95 99.31 o -6 5 0 68.93 46.91 19.42 o -5 5 0 2263.26 2152.06 95.10 o -4 5 0 637.10 579.70 43.85 o -3 5 0 10628.93 10840.47 342.45 o -2 5 0 93.14 72.79 14.31 o -1 5 0 735.90 590.18 34.48 o 0 5 0 2716.10 2482.14 104.93 o 1 5 0 438.41 394.78 43.21 o 2 5 0 5664.20 6045.01 240.49 o 3 5 0 167.30 87.31 19.70 o 4 5 0 393.32 465.14 39.04 o 5 5 0 533.90 554.51 64.30 o 6 5 0 63.32 35.02 41.50 o 7 5 0 577.84 680.16 96.49 o 8 5 0 73.12 47.02 51.45 o -11 6 0 22.10 13.12 28.21 o -10 6 0 388.62 315.77 63.46 o -9 6 0 73.25 14.71 31.43 o -8 6 0 15.20 12.47 31.18 o -7 6 0 2393.50 2179.58 150.81 o -6 6 0 530.15 460.84 52.71 o -5 6 0 2847.71 2689.56 116.64 o -4 6 0 1.13 -11.37 7.94 o -3 6 0 218.90 206.76 28.91 o -2 6 0 2058.39 1958.55 89.30 o -1 6 0 98.92 62.23 16.32 o 0 6 0 3411.90 3786.58 228.31 o 1 6 0 2182.83 2066.87 93.29 o 2 6 0 441.72 417.34 33.43 o 3 6 0 316.72 253.48 30.32 o 4 6 0 450.81 422.20 59.79 o 5 6 0 573.06 697.56 77.57 o 6 6 0 61.40 -9.61 41.00 o 7 6 0 144.51 177.94 62.95 o -11 7 0 12.67 -16.31 39.31 o -10 7 0 0.05 -13.65 34.17 o -9 7 0 222.52 156.66 47.36 o -8 7 0 472.74 446.26 65.86 o -7 7 0 1385.68 1334.66 107.49 o -6 7 0 30.64 26.50 25.87 o -5 7 0 42.04 9.04 15.87 o -4 7 0 1486.06 1618.11 63.38 o -3 7 0 362.00 319.99 38.91 o -2 7 0 2078.08 1991.85 99.34 o -1 7 0 1153.93 1189.57 62.57 o 0 7 0 173.15 144.43 24.00 o 1 7 0 288.40 190.60 27.36 o 2 7 0 251.93 351.61 36.12 o 3 7 0 217.28 274.18 61.08 o 4 7 0 415.97 477.57 67.50 o 5 7 0 158.04 138.42 49.17 o 6 7 0 19.61 -30.51 43.44 o -10 8 0 88.07 73.53 43.32 o -9 8 0 308.09 357.10 64.30 o -8 8 0 55.77 24.82 31.14 o -7 8 0 67.34 42.77 33.84 o -6 8 0 242.62 211.52 47.82 o -5 8 0 1138.23 1164.26 96.74 o -4 8 0 615.49 630.48 56.34 o -3 8 0 383.22 360.42 38.53 o -2 8 0 0.82 -15.79 18.36 o -1 8 0 2.21 -31.13 20.75 o 0 8 0 363.80 438.29 42.83 o 1 8 0 405.04 485.63 40.10 o 2 8 0 261.15 185.50 31.28 o 3 8 0 84.49 32.40 34.21 o 4 8 0 161.79 56.34 42.89 o 5 8 0 82.05 127.42 53.22 o -10 9 0 50.75 31.48 46.39 o -9 9 0 0.00 -36.07 32.36 o -8 9 0 43.29 27.85 34.26 o -7 9 0 623.56 616.66 83.18 o -6 9 0 115.22 55.07 35.35 o -5 9 0 289.12 291.37 53.34 o -4 9 0 7.11 -14.71 25.62 o -3 9 0 39.62 47.66 32.19 o -2 9 0 153.57 123.08 44.16 o -1 9 0 141.41 157.42 46.69 o 0 9 0 922.40 982.03 61.24 o 1 9 0 48.12 2.44 21.74 o 2 9 0 53.81 28.19 36.57 o 3 9 0 154.53 170.82 47.70 o 4 9 0 3.89 -14.33 35.56 o -9 10 0 289.22 271.44 64.38 o -8 10 0 35.28 7.42 39.65 o -7 10 0 292.39 258.84 59.62 o -6 10 0 2.47 -24.02 33.12 o -5 10 0 31.48 7.33 34.34 o -4 10 0 236.95 172.84 53.01 o -3 10 0 27.64 12.77 34.55 o -2 10 0 590.85 714.29 76.69 o -1 10 0 28.83 5.73 38.09 o 0 10 0 175.91 227.83 57.26 o 1 10 0 215.37 297.35 61.73 o -8 11 0 0.00 -52.14 34.76 o -7 11 0 126.45 49.38 45.63 o -6 11 0 394.17 470.58 74.33 o -5 11 0 13.92 -13.44 38.81 o -4 11 0 485.80 579.20 81.83 o -3 11 0 3.22 -15.97 38.51 o -2 11 0 171.15 143.39 53.22 o -1 11 0 80.41 133.11 54.48 o 0 11 0 4.80 -34.13 41.84 o -6 12 0 327.47 420.73 77.57 o -5 12 0 4.69 -45.76 35.02 o -4 12 0 223.02 191.93 57.85 o -3 12 0 118.47 201.24 61.39 o -2 12 0 6.39 17.23 39.48 o 1 -12 1 124.45 74.20 49.85 o 2 -12 1 33.23 -23.85 36.78 o 3 -12 1 147.79 121.52 53.22 o 4 -12 1 5.56 10.53 44.20 o 5 -12 1 68.09 75.97 49.47 o 6 -12 1 202.55 188.98 62.78 o 1 -11 1 464.49 623.45 83.43 o 2 -11 1 4.42 -30.34 37.46 o 3 -11 1 77.63 91.69 43.99 o 4 -11 1 314.19 314.04 64.51 o 5 -11 1 5.07 -6.15 32.82 o 6 -11 1 554.41 606.85 86.55 o 7 -11 1 0.81 -14.83 38.30 o 8 -11 1 190.73 166.61 55.62 o -3 -10 1 356.01 470.58 72.64 o -2 -10 1 0.17 -50.37 33.58 o -1 -10 1 522.46 616.92 69.78 o 0 -10 1 76.63 70.24 43.44 o 1 -10 1 612.97 638.66 73.36 o 2 -10 1 309.99 411.25 62.74 o 3 -10 1 2.94 -39.06 29.92 o 4 -10 1 1075.40 1024.79 94.76 o 5 -10 1 15.60 -43.93 29.28 o 6 -10 1 413.36 549.20 79.09 o 7 -10 1 264.53 249.40 56.42 o 8 -10 1 73.43 33.84 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669.42 77.40 o -4 -7 1 1048.54 934.54 85.03 o -3 -7 1 15.76 -4.34 25.37 o -2 -7 1 2562.68 2745.29 121.77 o -1 -7 1 6.31 -3.01 14.45 o 0 -7 1 2606.82 2729.97 120.05 o 1 -7 1 1617.06 1648.09 86.67 o 2 -7 1 1067.99 1255.87 93.65 o 3 -7 1 9466.95 8972.59 355.69 o 4 -7 1 166.53 104.24 24.12 o 5 -7 1 1906.23 1874.11 136.44 o 6 -7 1 156.58 148.07 36.91 o 7 -7 1 1416.05 1212.47 101.72 o 8 -7 1 1285.40 1126.22 100.87 o 9 -7 1 4.08 -38.72 31.22 o 10 -7 1 1246.72 1363.74 121.10 o 11 -7 1 22.14 -29.26 39.52 o -7 -6 1 627.36 672.58 93.54 o -6 -6 1 1049.37 1112.23 101.76 o -5 -6 1 57.68 -22.16 29.75 o -4 -6 1 3013.71 3239.01 202.51 o -3 -6 1 287.03 311.41 42.41 o -2 -6 1 4096.53 4671.45 240.47 o -1 -6 1 1610.14 1555.41 73.40 o 0 -6 1 724.27 840.53 46.13 o 1 -6 1 4943.79 5505.64 375.01 o 2 -6 1 19.28 33.01 14.27 o 3 -6 1 10476.28 10502.71 671.29 o 4 -6 1 652.02 665.23 30.90 o 5 -6 1 2004.26 1811.14 87.71 o 6 -6 1 4132.37 3643.64 227.54 o 7 -6 1 50.69 33.12 27.18 o 8 -6 1 1998.72 1889.60 141.37 o 9 -6 1 43.00 -21.24 32.23 o 10 -6 1 678.43 782.54 92.62 o 11 -6 1 261.73 279.84 43.19 o -8 -5 1 270.24 391.53 76.44 o -7 -5 1 133.57 101.08 50.61 o -6 -5 1 3478.50 3959.28 251.26 o -5 -5 1 31.90 -8.26 29.37 o -4 -5 1 2703.01 3463.47 148.28 o -3 -5 1 1265.74 1115.66 57.50 o -2 -5 1 1134.63 1173.63 72.50 o -1 -5 1 3536.91 3610.87 147.44 o 0 -5 1 259.92 254.04 29.03 o 1 -5 1 14263.17 15613.16 1243.52 o 2 -5 1 603.09 645.03 37.36 o 3 -5 1 3538.55 3722.08 165.78 o 4 -5 1 9372.47 10122.97 385.23 o 5 -5 1 43.54 75.55 33.92 o 6 -5 1 6885.36 6461.03 378.38 o 7 -5 1 18.92 -20.98 22.42 o 8 -5 1 1404.71 1200.80 102.22 o 9 -5 1 321.28 287.48 35.97 o 10 -5 1 0.43 -28.06 18.71 o 11 -5 1 882.92 1023.31 66.43 o -9 -4 1 45.76 56.88 54.99 o -8 -4 1 1212.99 1095.03 108.25 o -7 -4 1 1.31 -5.94 33.46 o -6 -4 1 2469.56 3019.18 197.41 o -5 -4 1 565.95 573.73 60.42 o -4 -4 1 2094.73 1869.77 85.65 o -3 -4 1 8222.19 9493.91 367.89 o -2 -4 1 4.66 -12.13 8.09 o -1 -4 1 19363.32 20727.70 1191.61 o 0 -4 1 413.76 395.96 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54.63 28.20 16.86 o -5 -2 1 4627.11 4655.04 189.83 o -4 -2 1 0.14 6.44 9.23 o -3 -2 1 1369.40 1487.63 100.87 o -1 -2 1 14.41 29.88 14.41 o 1 -2 1 316.28 270.28 15.67 o 2 -2 1 5529.35 5579.11 215.80 o 4 -2 1 365.85 370.76 37.00 o 5 -2 1 3396.48 3808.04 152.74 o 6 -2 1 261.74 279.48 25.97 o 7 -2 1 2134.20 2164.45 145.50 o 8 -2 1 45.70 52.42 28.48 o 9 -2 1 71.83 96.96 40.87 o -10 -1 1 83.78 57.22 49.97 o -9 -1 1 1379.12 1361.80 116.00 o -8 -1 1 118.05 55.03 35.14 o -7 -1 1 1977.17 2057.83 197.58 o -6 -1 1 271.63 296.72 28.56 o -5 -1 1 1849.59 2111.92 93.56 o -4 -1 1 7418.29 8763.67 479.11 o -3 -1 1 3050.30 3143.91 178.07 o -2 -1 1 29306.36 29892.60 1977.35 o -1 -1 1 494.87 503.74 31.90 o 0 -1 1 3369.28 3745.29 147.71 o 1 -1 1 304.29 342.13 17.15 o 2 -1 1 270.97 268.56 14.49 o 3 -1 1 4660.26 4544.44 162.24 o 4 -1 1 8833.13 9748.67 342.62 o 5 -1 1 2808.82 2901.37 176.09 o 6 -1 1 10.89 11.38 18.03 o 7 -1 1 0.74 -13.40 21.91 o 8 -1 1 389.48 444.16 61.77 o 9 -1 1 242.21 276.03 56.97 o 10 -1 1 535.05 553.92 85.70 o -10 0 1 51.63 21.87 39.86 o -9 0 1 1395.47 1287.51 109.30 o -8 0 1 190.07 86.38 35.31 o -7 0 1 859.31 947.49 55.91 o -6 0 1 1977.82 1879.56 130.90 o -5 0 1 1109.50 1148.00 76.77 o -4 0 1 14597.55 15040.86 519.87 o -3 0 1 858.08 978.35 38.14 o -2 0 1 13.74 11.80 10.30 o 1 0 1 5177.70 5690.24 313.49 o 2 0 1 13530.60 15296.95 833.28 o 3 0 1 9391.37 10470.67 576.89 o 5 0 1 9.16 35.14 18.54 o 6 0 1 555.91 572.34 56.38 o 7 0 1 1103.50 1250.64 97.88 o 8 0 1 1495.56 1429.30 113.73 o 9 0 1 188.96 135.55 51.45 o 10 0 1 5.31 13.06 44.79 o -11 1 1 453.43 511.03 81.32 o -10 1 1 138.52 81.53 44.07 o -9 1 1 68.83 45.00 36.87 o -8 1 1 384.69 382.60 50.56 o -7 1 1 316.11 327.48 41.84 o -6 1 1 1430.71 1503.85 81.87 o -4 1 1 8617.69 9669.24 532.60 o -3 1 1 0.01 -3.96 8.13 o -2 1 1 1154.32 1445.23 85.07 o -1 1 1 10938.61 10854.06 431.73 o 0 1 1 5133.98 5442.34 206.72 o 1 1 1 5394.19 5517.60 305.99 o 2 1 1 10450.21 11351.69 623.87 o 3 1 1 254.44 302.54 33.16 o 4 1 1 2139.25 2357.56 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