#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:25:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181166 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224577.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_2224577_Fobs loop_ _publ_author_name 'Ren, Yun' 'Zhang, Rufen' 'Shi, Yang' _publ_section_title ; catena-Poly[[trimethyltin(IV)]-\m-cyclohex-3-ene-1-carboxylato] ; _journal_coeditor_code BX2254 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m92 _journal_volume 66 _journal_year 2010 _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 112.148 _cell_angle_gamma 90.000 _cell_length_a 11.3022 _cell_length_b 9.8469 _cell_length_c 12.1468 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file bx2254Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080404g in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.95 _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 10081.10 9755.47 145.45 o 4 0 0 640.96 534.81 20.93 o 6 0 0 12572.96 11674.99 365.50 o 8 0 0 5045.67 4950.25 167.19 o 10 0 0 78.06 93.41 22.10 o 12 0 0 330.72 368.99 56.74 o 1 1 0 4953.58 5131.60 60.20 o 2 1 0 9617.98 10302.03 119.44 o 3 1 0 9025.61 9996.75 117.54 o 4 1 0 4259.74 4016.00 56.78 o 5 1 0 3709.17 3826.86 52.61 o 6 1 0 136.01 118.16 8.85 o 7 1 0 20.00 11.03 9.14 o 8 1 0 843.58 733.43 25.22 o 9 1 0 2105.36 2194.53 48.89 o 10 1 0 365.91 342.70 27.39 o 11 1 0 594.97 631.81 33.98 o 12 1 0 89.12 51.91 33.44 o 0 2 0 124.78 121.05 15.95 o 1 2 0 7648.00 8366.16 97.05 o 2 2 0 8285.38 8456.61 116.27 o 3 2 0 1638.48 1903.23 27.67 o 4 2 0 430.38 368.76 8.75 o 5 2 0 7282.98 7577.39 95.33 o 6 2 0 704.04 723.57 18.79 o 7 2 0 6380.50 6359.85 85.92 o 8 2 0 830.16 829.81 32.83 o 9 2 0 474.03 416.41 25.78 o 10 2 0 14.32 -4.11 14.83 o 11 2 0 234.54 235.46 25.80 o 12 2 0 52.12 15.05 18.91 o 1 3 0 38.44 45.39 4.64 o 2 3 0 11288.76 11020.26 147.06 o 3 3 0 1772.01 1815.48 28.68 o 4 3 0 22674.91 23174.10 264.22 o 5 3 0 539.97 500.03 23.93 o 6 3 0 763.87 840.75 24.32 o 7 3 0 47.72 23.54 8.85 o 8 3 0 378.89 345.17 22.67 o 9 3 0 143.04 153.77 20.16 o 10 3 0 1668.93 1702.66 85.23 o 11 3 0 110.35 98.49 21.92 o 12 3 0 247.26 263.21 29.92 o 0 4 0 5418.46 5246.02 153.46 o 1 4 0 9495.63 9905.82 107.39 o 2 4 0 6545.99 6379.81 88.91 o 3 4 0 71.04 95.06 7.56 o 4 4 0 1561.35 1385.24 25.97 o 5 4 0 3604.46 3711.91 53.88 o 6 4 0 2334.75 2301.53 60.46 o 7 4 0 1253.96 1166.46 32.25 o 8 4 0 1304.28 1425.26 38.23 o 9 4 0 319.23 307.33 37.31 o 10 4 0 3.93 -15.19 14.33 o 11 4 0 51.87 66.41 32.03 o 1 5 0 2654.39 2728.84 38.85 o 2 5 0 0.23 -2.08 3.80 o 3 5 0 5741.49 5874.35 77.37 o 4 5 0 40.99 18.82 8.79 o 5 5 0 2269.95 2195.67 38.13 o 6 5 0 0.37 -4.08 7.94 o 7 5 0 477.31 556.47 23.64 o 8 5 0 23.42 6.61 10.97 o 9 5 0 1310.95 1340.81 47.11 o 10 5 0 1.21 -5.63 19.00 o 11 5 0 475.00 501.18 41.82 o 0 6 0 11185.96 10915.37 171.20 o 1 6 0 3462.78 3638.86 47.82 o 2 6 0 1715.58 1739.81 28.01 o 3 6 0 0.82 -5.22 5.42 o 4 6 0 26.67 23.24 7.15 o 5 6 0 489.42 537.64 21.89 o 6 6 0 3367.05 3521.80 66.21 o 7 6 0 917.53 845.23 35.63 o 8 6 0 1250.76 1242.39 44.93 o 9 6 0 158.52 186.83 29.99 o 10 6 0 1.82 -16.87 19.20 o 1 7 0 269.87 264.85 11.80 o 2 7 0 4464.83 4410.00 64.09 o 3 7 0 668.91 595.88 26.63 o 4 7 0 2659.17 2606.20 51.53 o 5 7 0 122.59 68.31 15.94 o 6 7 0 671.90 604.25 30.61 o 7 7 0 0.88 -10.40 11.85 o 8 7 0 360.40 302.41 26.72 o 9 7 0 171.72 245.06 33.88 o 0 8 0 29.08 10.40 18.56 o 1 8 0 2582.25 2468.72 50.27 o 2 8 0 83.72 54.92 11.38 o 3 8 0 5.18 -9.67 8.14 o 4 8 0 8.29 -7.06 9.28 o 5 8 0 1107.34 1102.66 40.02 o 6 8 0 119.04 114.20 20.03 o 7 8 0 1239.99 1342.47 48.47 o 8 8 0 21.55 16.24 16.15 o 9 8 0 102.79 78.09 20.84 o 1 9 0 143.75 133.68 22.08 o 2 9 0 565.10 543.41 27.68 o 3 9 0 2091.54 2155.77 57.58 o 4 9 0 1032.09 1039.80 51.03 o 5 9 0 716.62 688.94 43.34 o 6 9 0 8.83 -6.73 14.79 o 7 9 0 4.05 -10.65 15.35 o 0 10 0 2140.83 2471.13 112.55 o 1 10 0 11.37 -9.44 15.69 o 2 10 0 1069.48 933.37 47.35 o 3 10 0 15.52 -11.50 12.68 o 4 10 0 134.88 136.74 25.87 o 5 10 0 30.38 39.44 21.46 o 6 10 0 833.59 839.74 51.11 o 1 11 0 201.64 217.72 30.00 o 2 11 0 176.14 215.13 30.65 o 3 11 0 711.96 831.23 54.65 o 4 11 0 184.89 146.31 40.83 o -11 0 1 133.84 110.41 39.07 o -9 0 1 1630.90 1695.37 58.20 o -7 0 1 11836.37 12457.92 252.63 o -5 0 1 2173.02 2015.77 41.97 o -3 0 1 2242.74 2723.37 59.98 o -1 0 1 27657.06 27336.61 698.26 o 1 0 1 31776.90 34051.09 860.48 o 3 0 1 1739.29 1554.61 39.04 o 5 0 1 4726.71 4758.20 103.50 o 7 0 1 8629.34 8973.27 186.77 o 9 0 1 468.34 424.63 31.00 o 11 0 1 256.05 192.17 43.53 o -12 1 1 260.93 256.59 27.99 o -11 1 1 271.32 239.62 25.44 o -10 1 1 1436.57 1471.35 49.95 o -9 1 1 1181.99 1362.32 37.07 o -8 1 1 833.57 731.04 24.74 o -7 1 1 157.76 116.00 9.25 o -6 1 1 2854.49 2856.20 43.06 o -5 1 1 1761.36 1777.19 28.99 o -4 1 1 13339.25 13530.31 158.26 o -3 1 1 2105.28 2025.31 34.73 o -2 1 1 23694.86 24403.51 307.24 o -1 1 1 559.13 666.81 10.49 o 0 1 1 547.03 582.82 18.13 o 1 1 1 579.59 754.06 13.11 o 2 1 1 25690.00 27312.54 298.98 o 3 1 1 3214.49 3250.80 45.07 o 4 1 1 9627.96 9667.95 153.71 o 5 1 1 1235.77 1319.65 28.72 o 6 1 1 1030.09 1074.44 26.94 o 7 1 1 160.22 158.90 13.61 o 8 1 1 818.17 771.21 26.39 o 9 1 1 1055.09 1129.35 40.63 o 10 1 1 1079.39 1111.75 42.74 o 11 1 1 182.43 207.49 30.77 o 12 1 1 130.15 69.98 26.20 o -12 2 1 348.67 429.05 33.98 o -11 2 1 40.62 28.10 16.15 o -10 2 1 97.04 87.25 18.33 o -9 2 1 25.95 11.49 12.37 o -8 2 1 2640.85 2589.31 51.89 o -7 2 1 616.42 543.45 17.17 o -6 2 1 9646.57 9602.29 134.46 o -5 2 1 164.80 173.22 10.95 o -4 2 1 76.20 78.26 6.85 o -3 2 1 3.02 4.35 2.83 o -2 2 1 25080.97 25246.40 282.25 o -1 2 1 5141.60 5818.59 79.28 o 0 2 1 36113.62 36964.99 457.65 o 1 2 1 57.55 66.27 10.31 o 2 2 1 6479.70 6606.66 79.40 o 3 2 1 730.16 771.93 16.51 o 4 2 1 2733.30 2501.75 32.77 o 5 2 1 1741.36 1838.30 27.16 o 6 2 1 8684.23 8615.53 109.68 o 7 2 1 501.79 415.50 18.35 o 8 2 1 1656.85 1651.16 59.16 o 9 2 1 2.69 -11.55 11.83 o 10 2 1 0.49 -18.74 12.49 o 11 2 1 99.31 98.79 22.19 o -12 3 1 50.61 79.57 21.72 o -11 3 1 1310.29 1432.43 56.50 o -10 3 1 130.17 113.96 26.27 o -9 3 1 1517.11 1369.54 45.41 o -8 3 1 7.30 -0.64 7.93 o -7 3 1 176.08 219.70 15.35 o -6 3 1 30.31 14.92 10.78 o -5 3 1 4982.95 5322.40 69.68 o -4 3 1 1766.99 1916.42 30.60 o -3 3 1 18957.79 20363.61 258.85 o -2 3 1 4013.28 4083.01 52.53 o -1 3 1 3574.25 3632.75 63.33 o 0 3 1 12.69 18.01 3.82 o 1 3 1 1814.23 1971.58 28.53 o 2 3 1 1658.51 1780.54 29.02 o 3 3 1 16523.40 17475.92 226.09 o 4 3 1 1286.03 1326.91 25.21 o 5 3 1 4149.85 4193.45 52.36 o 6 3 1 2.17 -10.12 7.08 o 7 3 1 441.22 423.70 19.08 o 8 3 1 3.23 -6.89 11.24 o 9 3 1 1110.89 1116.32 41.28 o 10 3 1 66.53 51.10 17.74 o 11 3 1 699.83 773.85 40.00 o -12 4 1 140.11 166.40 26.58 o -11 4 1 126.56 134.71 23.38 o -10 4 1 99.58 72.29 18.62 o -9 4 1 414.50 404.17 27.11 o -8 4 1 1832.86 1882.99 44.11 o -7 4 1 2641.31 2529.88 50.98 o -6 4 1 2064.47 2070.16 43.03 o -5 4 1 2621.13 2832.84 43.60 o -4 4 1 267.84 249.59 13.41 o -3 4 1 1.49 -1.90 6.07 o -2 4 1 11405.74 12344.89 194.89 o -1 4 1 5458.40 5778.87 72.34 o 0 4 1 9119.65 8637.56 111.43 o 1 4 1 4716.62 4702.96 55.14 o 2 4 1 5933.61 6258.19 79.21 o 3 4 1 148.31 114.71 14.29 o 4 4 1 1050.66 889.43 20.33 o 5 4 1 3423.44 3712.17 54.65 o 6 4 1 2429.03 2575.14 50.94 o 7 4 1 1855.05 1812.16 56.62 o 8 4 1 1048.02 1029.63 32.39 o 9 4 1 183.88 209.30 23.66 o 10 4 1 5.23 -21.07 14.05 o 11 4 1 134.11 123.20 28.28 o -11 5 1 1.24 -22.08 14.72 o -10 5 1 1203.18 1393.67 54.39 o -9 5 1 0.26 -4.09 13.80 o -8 5 1 954.51 972.00 32.04 o -7 5 1 39.60 11.12 10.03 o -6 5 1 787.53 896.22 27.40 o -5 5 1 17.23 2.44 6.47 o -4 5 1 8810.32 8588.53 108.42 o -3 5 1 32.45 25.66 6.51 o -2 5 1 5274.27 5119.96 78.24 o -1 5 1 53.61 65.61 7.01 o 0 5 1 11.80 2.06 3.58 o 1 5 1 12.60 16.92 4.38 o 2 5 1 5618.49 5485.06 65.23 o 3 5 1 4.76 -0.13 5.88 o 4 5 1 5737.85 5759.21 77.81 o 5 5 1 88.10 55.75 13.68 o 6 5 1 750.63 848.78 28.43 o 7 5 1 13.63 4.01 10.41 o 8 5 1 890.11 1000.44 39.31 o 9 5 1 0.08 -14.04 25.53 o 10 5 1 852.84 886.14 52.12 o -11 6 1 76.91 83.07 28.64 o -10 6 1 0.96 -18.79 19.45 o -9 6 1 154.24 147.86 28.43 o -8 6 1 941.84 1058.48 37.35 o -7 6 1 2853.61 3040.47 61.54 o -6 6 1 732.10 658.41 26.09 o -5 6 1 1707.83 1660.40 46.92 o -4 6 1 168.59 142.87 11.22 o -3 6 1 170.28 183.29 23.50 o -2 6 1 1608.68 1442.40 25.21 o -1 6 1 5153.28 5144.35 63.36 o 0 6 1 4212.18 4093.92 66.60 o 1 6 1 4519.33 4457.63 56.28 o 2 6 1 1295.69 1263.10 26.21 o 3 6 1 11.32 -1.63 6.05 o 4 6 1 61.24 17.28 8.69 o 5 6 1 1434.31 1573.90 45.75 o 6 6 1 355.35 380.38 25.27 o 7 6 1 1921.38 2079.45 58.53 o 8 6 1 631.51 724.67 35.43 o 9 6 1 49.24 27.31 20.88 o 10 6 1 1.37 -23.45 20.50 o -10 7 1 106.98 116.63 29.91 o -9 7 1 803.47 862.20 44.71 o -8 7 1 115.05 138.68 26.62 o -7 7 1 5.56 -11.26 12.60 o -6 7 1 205.87 125.37 18.62 o -5 7 1 1620.01 1553.27 38.53 o -4 7 1 538.88 548.74 19.23 o -3 7 1 3835.12 3952.45 60.50 o -2 7 1 1668.90 1724.86 38.40 o -1 7 1 2009.91 1980.44 31.87 o 0 7 1 20.55 -3.89 5.92 o 1 7 1 2341.41 2205.75 64.91 o 2 7 1 936.04 926.01 27.19 o 3 7 1 3894.14 4177.67 128.52 o 4 7 1 768.31 666.81 24.90 o 5 7 1 934.14 872.13 42.05 o 6 7 1 100.01 53.85 18.77 o 7 7 1 32.07 26.44 15.38 o 8 7 1 51.18 39.42 17.74 o 9 7 1 582.88 638.08 45.55 o -9 8 1 12.87 -7.95 16.68 o -8 8 1 662.53 571.21 33.27 o -7 8 1 84.34 59.95 22.20 o -6 8 1 1724.59 1684.86 51.15 o -5 8 1 109.76 101.11 19.62 o -4 8 1 85.48 82.46 14.89 o -3 8 1 88.47 62.39 14.84 o -2 8 1 1091.47 1010.40 34.56 o -1 8 1 90.66 92.22 13.27 o 0 8 1 5288.96 5316.91 85.51 o 1 8 1 109.11 90.45 13.04 o 2 8 1 810.48 673.63 24.46 o 3 8 1 38.24 19.19 10.21 o 4 8 1 286.12 332.49 20.45 o 5 8 1 136.71 148.23 20.80 o 6 8 1 1741.94 1783.54 55.65 o 7 8 1 89.24 95.56 21.24 o 8 8 1 437.19 456.08 34.82 o -8 9 1 68.35 39.51 23.59 o -7 9 1 46.97 5.54 19.01 o -6 9 1 191.41 140.03 26.43 o -5 9 1 255.91 208.09 80.92 o -4 9 1 1835.04 1914.18 54.46 o -3 9 1 1087.31 1041.38 38.17 o -2 9 1 924.62 928.04 38.78 o -1 9 1 39.97 20.46 14.73 o 0 9 1 25.19 25.02 15.57 o 1 9 1 70.84 26.79 12.93 o 2 9 1 900.82 903.56 29.97 o 3 9 1 782.03 745.75 28.23 o 4 9 1 1692.24 1727.74 66.83 o 5 9 1 200.91 166.54 22.56 o 6 9 1 61.84 31.36 17.07 o 7 9 1 26.73 37.67 18.48 o -6 10 1 29.19 -7.73 19.83 o -5 10 1 695.77 709.37 56.69 o -4 10 1 11.92 -13.78 17.29 o -3 10 1 180.55 183.60 28.08 o -2 10 1 105.08 133.96 24.88 o -1 10 1 1702.89 1658.57 62.48 o 0 10 1 3.07 0.02 17.93 o 1 10 1 1359.75 1411.61 57.49 o 2 10 1 68.60 60.26 23.49 o 3 10 1 41.41 12.60 15.45 o 4 10 1 12.21 -7.07 16.74 o 5 10 1 686.80 693.89 46.11 o 6 10 1 17.14 -4.36 22.32 o -4 11 1 676.04 630.36 61.11 o -3 11 1 236.99 210.48 30.29 o -2 11 1 520.62 565.85 62.79 o -1 11 1 8.32 -23.33 15.56 o 0 11 1 2.20 -22.64 15.12 o 1 11 1 84.85 38.45 23.90 o 2 11 1 707.49 734.59 43.86 o 3 11 1 249.63 283.42 49.58 o -12 0 2 280.45 330.20 54.60 o -10 0 2 208.01 210.09 37.72 o -8 0 2 7272.76 6943.79 152.83 o -6 0 2 7097.70 7097.11 136.82 o -4 0 2 550.73 479.64 21.95 o -2 0 2 14066.77 15534.22 275.43 o 0 0 2 84068.97 92969.23 2365.00 o 2 0 2 734.45 632.13 29.39 o 4 0 2 1796.59 1950.33 51.33 o 6 0 2 7824.83 7397.26 156.26 o 8 0 2 1749.56 1837.77 60.74 o 10 0 2 5.55 -4.84 21.11 o -12 1 2 155.85 160.51 23.57 o -11 1 2 849.84 881.30 43.43 o -10 1 2 529.12 429.56 22.51 o -9 1 2 2279.78 2242.21 49.21 o -8 1 2 595.56 547.83 21.86 o -7 1 2 25.38 21.77 7.13 o -6 1 2 804.47 724.01 17.89 o -5 1 2 4806.09 4744.95 89.21 o -4 1 2 3581.37 3570.29 47.01 o -3 1 2 10117.09 10349.93 136.21 o -2 1 2 8431.77 9516.50 133.31 o -1 1 2 5864.14 6890.32 517.53 o 0 1 2 3712.58 4201.46 65.69 o 1 1 2 7381.86 7757.91 117.12 o 2 1 2 1570.16 1631.12 39.68 o 3 1 2 9815.27 10961.25 147.80 o 4 1 2 5752.65 5832.48 85.62 o 5 1 2 1895.55 1918.46 37.94 o 6 1 2 24.58 12.67 7.98 o 7 1 2 146.85 143.59 14.39 o 8 1 2 673.98 602.59 28.90 o 9 1 2 1337.25 1363.57 45.33 o 10 1 2 362.46 384.16 28.65 o 11 1 2 328.30 387.23 38.67 o -12 2 2 20.79 10.44 18.03 o -11 2 2 110.58 122.53 21.60 o -10 2 2 8.46 24.30 14.39 o -9 2 2 890.33 875.40 34.87 o -8 2 2 335.56 339.74 21.77 o -7 2 2 5006.03 5150.67 80.95 o -6 2 2 444.04 416.59 16.47 o -5 2 2 5952.94 6150.99 89.49 o -4 2 2 313.23 417.87 14.16 o -3 2 2 3130.43 3486.26 45.84 o -2 2 2 3550.44 3620.20 46.36 o -1 2 2 10173.92 10446.26 130.19 o 0 2 2 15.51 30.51 8.65 o 1 2 2 5107.06 5008.63 68.41 o 2 2 2 5.70 -1.05 3.03 o 3 2 2 13.99 5.02 3.29 o 4 2 2 1380.81 1301.47 21.31 o 5 2 2 6367.33 6482.11 76.11 o 6 2 2 387.28 428.41 17.93 o 7 2 2 3531.00 3844.93 80.97 o 8 2 2 309.03 300.18 26.09 o 9 2 2 92.40 66.10 16.74 o 10 2 2 63.68 20.69 16.23 o 11 2 2 224.74 228.34 26.42 o -12 3 2 464.69 463.90 32.33 o -11 3 2 199.35 209.56 25.43 o -10 3 2 2232.48 2345.02 64.96 o -9 3 2 198.83 253.90 23.41 o -8 3 2 376.00 347.95 18.10 o -7 3 2 14.25 8.38 7.62 o -6 3 2 1301.94 1366.05 31.64 o -5 3 2 437.56 392.86 15.96 o -4 3 2 30856.30 32549.35 481.95 o -3 3 2 4727.52 4983.32 64.04 o -2 3 2 7655.88 7857.81 94.49 o -1 3 2 862.65 812.50 14.90 o 0 3 2 39.97 64.10 7.04 o 1 3 2 71.78 56.66 4.67 o 2 3 2 14441.83 14728.42 189.18 o 3 3 2 2491.71 2483.73 53.92 o 4 3 2 11789.15 12709.10 137.93 o 5 3 2 449.86 412.23 14.80 o 6 3 2 458.06 492.79 21.41 o 7 3 2 2.69 -12.54 8.36 o 8 3 2 604.18 598.72 29.64 o 9 3 2 64.97 55.79 16.61 o 10 3 2 1020.09 1039.68 43.93 o 11 3 2 68.43 66.98 21.35 o -12 4 2 241.44 286.94 30.10 o -11 4 2 24.18 3.45 16.31 o -10 4 2 42.70 23.10 15.64 o -9 4 2 654.82 655.89 32.44 o -8 4 2 1832.96 1930.88 44.49 o -7 4 2 1543.45 1552.32 37.20 o -6 4 2 3634.21 3547.44 64.83 o -5 4 2 1401.82 1348.04 26.14 o -4 4 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