#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215177.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_2215177_Fobs loop_ _publ_author_name 'Zhu, Chao-Guang' 'Zhu, Dong-Sheng' 'Wu, Xiao-Yan' 'Wang, Yan-Hua' 'Du, Da-Feng' _publ_section_title ; (Z)-Methyl 2-(1,3-dithian-2-ylidene)-4-(triphenylstannyl)but-3-enoate ; _journal_coeditor_code HY2075 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2346 _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 95.871 _cell_angle_gamma 90.000 _cell_length_a 8.1705 _cell_length_b 14.2501 _cell_length_c 21.1706 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8272 _[local]_cod_data_source_file hy2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.60 _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 13386.95 13981.04 312.78 o 2 0 0 33521.76 34429.50 760.57 o 3 0 0 39720.24 39642.10 880.55 o 4 0 0 11044.72 10169.88 254.42 o 5 0 0 285.12 232.87 38.15 o 6 0 0 4789.43 4391.20 147.70 o 7 0 0 434.04 407.56 35.47 o 8 0 0 83.85 92.68 44.32 o 9 0 0 89.26 99.41 49.42 o 1 1 0 8887.51 9324.43 367.95 o 2 1 0 10132.58 10086.76 136.71 o 3 1 0 5709.60 5381.11 82.08 o 4 1 0 6264.67 6360.56 98.55 o 5 1 0 7429.08 7308.66 120.35 o 6 1 0 4966.95 4914.09 89.82 o 7 1 0 1.63 -10.54 20.06 o 8 1 0 2515.87 2515.37 96.84 o 9 1 0 847.10 752.48 47.84 o 0 2 0 44087.21 43821.14 960.25 o 1 2 0 10238.40 10883.76 351.75 o 2 2 0 7717.83 8493.99 116.60 o 3 2 0 25644.90 27170.01 354.45 o 4 2 0 9991.78 9937.76 142.56 o 5 2 0 518.62 580.57 27.03 o 6 2 0 1188.64 1286.34 40.84 o 7 2 0 1417.76 1376.87 44.89 o 8 2 0 298.50 330.69 41.62 o 9 2 0 14.15 -25.47 25.47 o 1 3 0 27131.67 27614.78 589.63 o 2 3 0 5705.54 5872.03 86.23 o 3 3 0 11790.80 12151.58 167.02 o 4 3 0 96.03 124.67 15.12 o 5 3 0 5635.13 5297.68 122.81 o 6 3 0 2313.69 2135.36 52.16 o 7 3 0 21.28 55.95 21.11 o 8 3 0 609.35 618.39 42.52 o 9 3 0 551.44 578.31 55.98 o 0 4 0 60119.35 63310.97 1380.25 o 1 4 0 5665.82 5920.22 84.88 o 2 4 0 3199.84 3213.39 53.24 o 3 4 0 29826.66 29753.22 617.43 o 4 4 0 2226.97 2164.26 46.20 o 5 4 0 420.94 442.11 24.89 o 6 4 0 578.15 596.35 32.24 o 7 4 0 1383.93 1540.46 47.31 o 8 4 0 341.11 304.95 34.96 o 9 4 0 34.89 61.98 30.94 o 1 5 0 19351.14 19678.60 273.87 o 2 5 0 7954.68 8164.31 116.85 o 3 5 0 3497.66 3461.02 84.77 o 4 5 0 1491.19 1480.40 38.95 o 5 5 0 6105.56 6058.99 100.50 o 6 5 0 1273.26 1325.73 43.14 o 7 5 0 175.89 138.80 22.77 o 8 5 0 379.62 322.45 37.63 o 9 5 0 414.15 439.25 43.64 o 0 6 0 13010.64 13259.46 309.16 o 1 6 0 6203.82 6308.43 93.85 o 2 6 0 289.98 342.56 18.52 o 3 6 0 12889.05 12901.21 180.72 o 4 6 0 3641.89 3431.36 65.05 o 5 6 0 141.74 147.79 20.15 o 6 6 0 651.39 613.81 32.05 o 7 6 0 1448.07 1356.87 67.01 o 8 6 0 232.31 187.30 36.41 o 9 6 0 41.47 -5.24 83.42 o 1 7 0 18257.06 18466.95 214.06 o 2 7 0 14719.83 14923.67 205.90 o 3 7 0 693.33 751.27 50.13 o 4 7 0 4468.40 4380.19 79.31 o 5 7 0 3248.51 3080.31 65.82 o 6 7 0 879.57 828.91 38.25 o 7 7 0 50.88 11.77 21.57 o 8 7 0 404.35 477.63 46.23 o 0 8 0 18288.06 18013.01 420.78 o 1 8 0 436.81 446.13 21.44 o 2 8 0 11.00 -0.69 14.56 o 3 8 0 2046.79 1976.08 48.08 o 4 8 0 4659.87 4628.43 83.88 o 5 8 0 588.50 555.65 31.03 o 6 8 0 1203.66 1286.05 44.90 o 7 8 0 1332.89 1285.46 48.30 o 8 8 0 226.53 271.86 38.50 o 1 9 0 6967.03 7177.96 328.70 o 2 9 0 12941.08 12422.72 179.87 o 3 9 0 59.91 48.48 19.37 o 4 9 0 5372.83 5407.94 96.77 o 5 9 0 1737.09 1815.10 55.45 o 6 9 0 354.37 316.09 28.64 o 7 9 0 32.05 25.19 23.34 o 8 9 0 463.63 354.32 41.02 o 0 10 0 7819.61 7805.53 144.68 o 1 10 0 1548.10 1620.59 99.66 o 2 10 0 382.28 381.43 26.90 o 3 10 0 393.40 446.45 28.77 o 4 10 0 2864.98 2677.77 64.79 o 5 10 0 190.57 175.05 28.36 o 6 10 0 449.57 441.74 32.01 o 7 10 0 855.87 911.23 42.85 o 8 10 0 78.06 80.62 42.19 o 1 11 0 8147.50 8012.10 216.06 o 2 11 0 3254.63 3218.12 83.19 o 3 11 0 256.92 263.58 26.24 o 4 11 0 522.19 560.06 32.00 o 5 11 0 850.13 907.49 40.71 o 6 11 0 235.30 240.57 28.49 o 7 11 0 0.26 -5.93 22.65 o 0 12 0 62.13 4.75 32.76 o 1 12 0 12.60 37.42 25.31 o 2 12 0 376.40 356.02 33.92 o 3 12 0 979.57 934.02 41.33 o 4 12 0 885.00 874.62 45.99 o 5 12 0 79.48 86.91 24.70 o 6 12 0 156.24 188.36 27.75 o 7 12 0 497.14 534.00 46.38 o 1 13 0 2436.37 2421.73 75.11 o 2 13 0 2222.95 2191.69 72.14 o 3 13 0 289.29 307.61 34.47 o 4 13 0 277.11 344.25 30.70 o 5 13 0 543.85 620.00 37.35 o 6 13 0 68.41 31.84 25.14 o 0 14 0 876.69 994.43 73.89 o 1 14 0 1021.41 976.49 86.93 o 2 14 0 15.16 1.94 25.52 o 3 14 0 1157.82 1147.58 56.17 o 4 14 0 571.55 583.96 45.33 o 5 14 0 1.87 38.30 25.73 o 1 15 0 792.45 854.58 49.78 o 2 15 0 541.06 530.48 42.92 o 3 15 0 41.03 35.30 28.83 o 4 15 0 234.60 204.63 27.10 o 0 16 0 559.40 538.84 62.47 o 1 16 0 357.93 391.02 41.14 o 2 16 0 5.89 25.19 29.27 o 3 16 0 541.88 486.01 44.97 o 1 17 0 95.23 159.21 35.44 o -9 1 1 1.25 -7.89 26.37 o -8 1 1 0.77 0.21 23.24 o -7 1 1 0.04 -19.30 19.30 o -6 1 1 391.37 362.89 34.01 o -5 1 1 988.77 946.67 34.77 o -4 1 1 602.97 468.44 45.70 o -3 1 1 13.34 20.06 13.64 o -2 1 1 1066.29 1065.49 24.74 o -1 1 1 212.51 178.88 48.15 o 0 1 1 6.31 -2.62 2.76 o 1 1 1 1194.03 1019.41 26.84 o 2 1 1 58520.12 57723.33 893.95 o 3 1 1 1431.16 1432.18 32.97 o 4 1 1 120.13 123.80 15.74 o 5 1 1 245.49 272.44 20.94 o 6 1 1 190.89 174.09 29.97 o 7 1 1 0.69 -16.93 26.19 o 8 1 1 55.83 28.57 29.67 o 9 1 1 15.01 -22.90 42.37 o -9 2 1 26.73 37.00 26.83 o -8 2 1 57.05 30.85 26.25 o -7 2 1 1.99 -9.18 17.81 o -6 2 1 285.93 211.76 30.04 o -5 2 1 274.84 325.96 21.59 o -4 2 1 605.34 684.23 25.77 o -3 2 1 629.05 841.55 25.70 o -2 2 1 35222.73 37883.43 484.68 o -1 2 1 95.23 125.35 8.66 o 0 2 1 0.29 -4.36 4.36 o 1 2 1 899.88 920.45 22.69 o 2 2 1 3014.76 3193.42 81.84 o 3 2 1 1811.51 1733.58 45.73 o 4 2 1 2096.77 2176.14 45.00 o 5 2 1 421.92 453.28 21.23 o 6 2 1 370.27 397.62 25.74 o 7 2 1 15.78 16.19 24.09 o 8 2 1 0.74 -24.07 24.07 o 9 2 1 1.61 -25.88 25.88 o -9 3 1 2.87 21.40 31.55 o -8 3 1 142.78 160.63 31.44 o -7 3 1 2.93 -11.76 24.97 o -6 3 1 77.01 97.97 19.34 o -5 3 1 0.32 3.74 15.89 o -4 3 1 393.96 433.12 20.61 o -3 3 1 1657.87 1749.38 46.08 o -2 3 1 2308.32 2486.90 42.76 o -1 3 1 13410.15 13555.20 233.11 o 0 3 1 315.25 384.12 14.66 o 1 3 1 984.69 1159.23 24.16 o 2 3 1 576.97 559.20 22.92 o 3 3 1 7.26 47.96 14.38 o 4 3 1 838.45 800.68 27.89 o 5 3 1 79.61 74.55 17.52 o 6 3 1 697.63 743.75 42.82 o 7 3 1 1.22 37.61 26.38 o 8 3 1 24.76 22.58 35.31 o 9 3 1 0.03 -1.18 27.06 o -9 4 1 43.65 35.36 29.34 o -8 4 1 4.12 39.46 39.18 o -7 4 1 333.59 342.61 26.63 o -6 4 1 1.97 -15.21 16.64 o -5 4 1 16.75 -1.82 15.82 o -4 4 1 909.47 1041.35 46.77 o -3 4 1 106.22 109.50 13.19 o -2 4 1 1404.08 1410.21 41.94 o -1 4 1 840.15 924.79 23.77 o 0 4 1 187.48 264.73 20.20 o 1 4 1 2265.22 2419.45 52.35 o 2 4 1 28.28 53.62 10.17 o 3 4 1 1963.37 1875.47 39.48 o 4 4 1 122.87 91.22 15.21 o 5 4 1 3.12 -15.72 15.72 o 6 4 1 130.28 115.01 20.24 o 7 4 1 116.80 201.04 30.16 o 8 4 1 0.67 -4.55 25.44 o 9 4 1 17.01 43.85 27.97 o -9 5 1 9.02 17.52 27.88 o -8 5 1 43.54 30.44 26.61 o -7 5 1 4.41 4.62 18.77 o -6 5 1 507.54 509.49 28.71 o -5 5 1 120.05 190.69 20.89 o -4 5 1 1513.35 1559.07 39.42 o -3 5 1 85.44 91.68 13.55 o -2 5 1 1783.91 1804.62 38.45 o -1 5 1 7323.00 7646.10 125.09 o 0 5 1 44.11 40.83 8.64 o 1 5 1 4769.47 4882.38 74.41 o 2 5 1 559.73 667.48 23.47 o 3 5 1 0.38 -7.54 13.29 o 4 5 1 1.01 21.83 14.53 o 5 5 1 123.20 115.13 19.45 o 6 5 1 17.00 4.59 18.55 o 7 5 1 26.50 20.57 23.92 o 8 5 1 0.04 -25.47 25.72 o 9 5 1 0.08 2.83 51.48 o -9 6 1 33.74 12.04 29.55 o -8 6 1 0.58 -17.99 24.89 o -7 6 1 51.18 54.70 20.94 o -6 6 1 102.99 117.42 21.70 o -5 6 1 320.80 307.39 25.32 o -4 6 1 500.38 484.54 24.24 o -3 6 1 463.92 494.34 39.33 o -2 6 1 151.16 175.64 15.42 o -1 6 1 0.01 11.21 13.08 o 0 6 1 1.48 21.40 9.42 o 1 6 1 4306.81 4620.33 73.04 o 2 6 1 82.05 29.84 12.39 o 3 6 1 325.67 353.47 20.12 o 4 6 1 1229.00 1269.14 37.60 o 5 6 1 2.45 9.23 18.45 o 6 6 1 146.23 101.13 21.74 o 7 6 1 13.69 -6.48 24.78 o 8 6 1 23.84 35.15 42.58 o 9 6 1 2.34 24.67 32.58 o -9 7 1 3.33 20.49 41.48 o -8 7 1 87.75 6.29 28.73 o -7 7 1 16.25 -19.53 19.53 o -6 7 1 492.93 544.42 37.85 o -5 7 1 0.05 24.35 18.97 o -4 7 1 2304.44 2299.41 52.58 o -3 7 1 12.03 15.22 23.33 o -2 7 1 1291.18 1387.45 35.97 o -1 7 1 1229.49 1292.71 34.07 o 0 7 1 31.02 39.39 10.51 o 1 7 1 147.92 149.39 11.60 o 2 7 1 2135.22 2215.01 46.53 o 3 7 1 900.32 896.45 31.53 o 4 7 1 20.19 57.53 17.96 o 5 7 1 595.15 630.85 31.26 o 6 7 1 25.16 17.48 19.78 o 7 7 1 0.01 -30.67 30.67 o 8 7 1 2.13 16.11 33.97 o -8 8 1 9.87 -9.73 29.64 o -7 8 1 48.25 61.15 22.65 o -6 8 1 79.74 64.11 22.08 o -5 8 1 271.66 283.86 36.54 o -4 8 1 3.11 18.80 20.81 o -3 8 1 83.04 74.30 18.31 o -2 8 1 25.78 32.37 14.90 o -1 8 1 461.27 489.24 17.24 o 0 8 1 472.99 492.78 20.70 o 1 8 1 2819.15 2875.65 51.00 o 2 8 1 1193.06 1246.94 36.61 o 3 8 1 78.25 87.05 18.58 o 4 8 1 289.29 280.38 23.94 o 5 8 1 0.86 3.53 18.73 o 6 8 1 146.22 142.30 28.23 o 7 8 1 14.89 8.59 26.18 o 8 8 1 0.59 14.38 27.65 o -8 9 1 23.50 41.44 44.74 o -7 9 1 4.79 -8.85 22.23 o -6 9 1 78.32 112.10 29.70 o -5 9 1 20.29 16.38 29.37 o -4 9 1 247.00 364.72 26.32 o -3 9 1 280.11 232.88 23.12 o -2 9 1 362.16 356.97 23.99 o -1 9 1 1234.64 1231.33 38.70 o 0 9 1 732.88 688.01 26.33 o 1 9 1 1383.68 1489.95 49.46 o 2 9 1 209.82 253.33 22.41 o 3 9 1 33.49 25.68 18.74 o 4 9 1 132.54 151.09 23.00 o 5 9 1 69.92 77.35 22.17 o 6 9 1 40.69 24.17 20.75 o 7 9 1 11.32 -8.47 27.48 o 8 9 1 33.25 65.72 40.38 o -8 10 1 30.65 33.97 39.78 o -7 10 1 5.22 -10.56 23.86 o -6 10 1 61.41 52.66 22.67 o -5 10 1 38.87 64.62 21.73 o -4 10 1 211.08 214.40 24.53 o -3 10 1 56.43 30.99 20.02 o -2 10 1 1151.09 1132.31 40.27 o -1 10 1 173.83 194.95 20.19 o 0 10 1 113.73 160.14 19.36 o 1 10 1 27.73 62.14 22.69 o 2 10 1 15.53 54.38 22.99 o 3 10 1 595.54 565.04 31.45 o 4 10 1 117.11 116.30 22.64 o 5 10 1 28.22 32.89 20.69 o 6 10 1 71.95 82.13 23.62 o 7 10 1 13.37 37.55 29.25 o -7 11 1 11.06 17.91 36.48 o -6 11 1 108.90 92.79 26.10 o -5 11 1 209.82 232.95 27.21 o -4 11 1 1.98 -2.09 19.27 o -3 11 1 4.38 -14.86 20.18 o -2 11 1 14.63 21.87 22.84 o -1 11 1 757.62 719.24 31.20 o 0 11 1 1744.89 1641.14 57.86 o 1 11 1 68.62 160.30 28.03 o 2 11 1 1766.07 1606.08 69.60 o 3 11 1 499.90 462.87 30.29 o 4 11 1 24.01 63.66 20.95 o 5 11 1 47.86 66.59 22.86 o 6 11 1 52.11 73.22 24.70 o 7 11 1 42.79 55.22 35.63 o -7 12 1 0.17 -15.18 29.86 o -6 12 1 5.04 7.43 23.06 o -5 12 1 141.18 175.08 25.72 o -4 12 1 22.01 16.25 21.60 o -3 12 1 19.00 23.06 21.37 o -2 12 1 8.78 19.48 17.31 o -1 12 1 118.00 96.78 27.03 o 0 12 1 374.52 352.26 33.76 o 1 12 1 242.25 230.47 30.89 o 2 12 1 96.95 147.06 27.04 o 3 12 1 6.41 -1.57 24.77 o 4 12 1 18.89 4.94 20.71 o 5 12 1 17.32 3.04 21.34 o 6 12 1 0.08 13.33 24.18 o 7 12 1 25.20 25.10 44.25 o -6 13 1 23.93 -7.02 24.55 o -5 13 1 0.02 25.50 22.87 o -4 13 1 0.36 -22.09 22.09 o -3 13 1 35.29 12.46 24.68 o -2 13 1 10.99 12.39 11.53 o -1 13 1 83.58 139.00 29.15 o 0 13 1 20.99 3.26 26.31 o 1 13 1 383.05 369.31 65.66 o 2 13 1 143.08 186.40 35.84 o 3 13 1 144.02 161.46 29.83 o 4 13 1 30.47 27.14 24.91 o 5 13 1 0.45 5.92 23.22 o 6 13 1 9.14 -23.15 23.15 o -5 14 1 66.54 46.61 21.27 o -4 14 1 10.09 35.51 19.08 o -3 14 1 220.41 242.35 26.64 o -2 14 1 397.94 346.15 82.50 o -1 14 1 98.43 129.64 40.60 o 0 14 1 62.70 77.21 28.82 o 1 14 1 96.60 86.94 32.87 o 2 14 1 60.04 75.58 29.37 o 3 14 1 0.03 12.99 26.32 o 4 14 1 0.13 -23.82 23.82 o 5 14 1 0.36 -12.63 27.26 o -4 15 1 2.67 18.82 21.62 o -3 15 1 190.60 132.03 33.58 o -2 15 1 0.85 25.00 27.31 o -1 15 1 13.65 49.10 33.97 o 0 15 1 87.67 71.62 28.65 o 1 15 1 6.54 35.53 29.18 o 2 15 1 31.43 15.35 27.40 o 3 15 1 0.68 12.15 29.60 o 4 15 1 39.59 80.62 38.50 o -3 16 1 3.87 42.12 30.26 o -2 16 1 110.71 69.88 30.69 o -1 16 1 27.01 12.89 27.58 o 0 16 1 176.45 194.15 34.20 o 1 16 1 46.14 6.58 44.25 o 2 16 1 1.17 10.71 28.34 o 3 16 1 5.60 16.42 30.56 o -1 17 1 95.16 175.21 35.03 o 0 17 1 0.16 -13.51 30.07 o 1 17 1 22.29 45.70 30.40 o -9 0 2 11.31 16.88 39.00 o -8 0 2 1649.24 1665.23 96.29 o -7 0 2 4041.12 4069.06 143.45 o -6 0 2 331.55 331.29 46.30 o -5 0 2 4826.82 4960.24 145.93 o -4 0 2 26274.80 24669.75 562.10 o -3 0 2 14240.15 14587.59 336.75 o -2 0 2 113.04 -6.03 8.93 o -1 0 2 1199.23 1145.82 30.42 o 0 0 2 24742.53 25072.87 563.16 o 1 0 2 21695.01 20303.66 451.76 o 2 0 2 13003.25 12746.85 211.25 o 3 0 2 9055.47 8816.08 221.31 o 4 0 2 2027.76 2093.81 83.32 o 5 0 2 8.08 36.45 31.41 o 6 0 2 3225.14 3333.47 131.68 o 7 0 2 2610.98 2511.53 116.72 o 8 0 2 93.31 73.75 43.96 o 9 0 2 219.89 131.32 52.61 o -9 1 2 470.01 505.42 89.88 o -8 1 2 986.90 909.62 48.75 o -7 1 2 18.06 3.11 20.10 o -6 1 2 3826.50 3667.42 73.30 o -5 1 2 3603.80 3334.38 109.63 o -4 1 2 605.63 640.18 60.06 o -3 1 2 2588.93 2460.26 54.12 o -2 1 2 50024.03 50776.55 1105.97 o -1 1 2 12781.85 12917.04 202.85 o 0 1 2 26813.02 28041.99 619.53 o 1 1 2 55215.70 55519.06 706.61 o 2 1 2 6073.34 5952.60 106.93 o 3 1 2 38.12 68.07 11.72 o 4 1 2 11515.95 11175.15 159.47 o 5 1 2 4598.27 4238.96 76.77 o 6 1 2 10.42 12.64 18.83 o 7 1 2 107.39 57.97 30.08 o 8 1 2 670.11 776.95 51.88 o 9 1 2 219.86 225.71 36.04 o -9 2 2 24.05 -4.73 25.39 o -8 2 2 906.66 1039.00 50.01 o -7 2 2 2051.61 1950.54 52.43 o -6 2 2 167.31 189.39 20.95 o -5 2 2 3515.25 3227.13 62.06 o -4 2 2 1866.84 1821.44 40.54 o -3 2 2 2791.14 2813.39 41.44 o -2 2 2 106.45 117.90 12.93 o -1 2 2 86.09 80.72 7.95 o 0 2 2 26861.43 28228.81 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